9873131
  -OEChem-09042107443D

 99100  0     1  0  0  0  0  0999 V2000
    5.5224   -5.7444    0.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813   -1.2840    1.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5440   -5.1648   -1.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -3.3013   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987   -2.8726    0.7416 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819   -4.8433   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545   -3.9025    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347   -5.2004    0.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7771   -2.8812   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1665   -2.7815   -1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1057   -2.9188    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377   -1.4789    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190   -0.3078    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486    0.8322    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2976   -2.0718    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9985   -3.5572    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8234   -3.7892   -1.1638 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5683    2.0104   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3721   -1.1145   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570   -2.9594   -1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6144   -1.5353   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7728   -1.7674    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1128   -1.9329    2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884    1.9460   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3866    0.2722    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6465   -0.6838   -1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8599    3.1414   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2845    1.0369    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960    3.4388   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2093    2.4390    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032    4.6136   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4971    3.0992    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0034    3.0472    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    4.9633   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271    2.4801    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    6.3745    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    4.0698   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831    3.1861    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    4.2596   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    2.7094    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    3.5715    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    3.3222   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    1.2796   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756   -5.3331   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3177   -5.1786   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272   -3.6003    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552   -4.0593    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016   -5.9554    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908   -1.7965   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881   -3.3319   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -3.1929   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1371   -1.6942   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2036   -3.0856   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838   -3.1939   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5029   -3.9351    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075   -2.2782    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3053   -2.5970    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651   -5.9320    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301   -0.4287   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296    0.8901    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7907   -4.2136    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0846   -3.8880    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7452   -3.5405   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7126   -2.9639   -2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7062   -3.4493   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4438   -2.5090    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0881   -0.7877    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9465   -1.7748   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4219   -0.9461    2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0653   -2.0801    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7148   -2.6749    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1008    1.1354   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2919    2.8707   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6930    1.7864   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3584    0.6860    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402   -0.7442   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600    0.3583   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5764   -1.0434   -2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541    3.9541   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4313   -5.2763   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3478    0.5304    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    2.6753    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595    5.3929   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2195    3.1164    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3263    4.1383    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9390    2.5807    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688    4.0882    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798    1.4558    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    7.0886   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    6.6198    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    6.5487    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    3.0762   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313    4.2219    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    5.2378    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    4.5842    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    2.3428   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    1.1163   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    0.5912    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.9824   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 58  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 80  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 59  1  0  0  0  0
 14 18  1  0  0  0  0
 14 60  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 20  1  0  0  0  0
 17 63  1  0  0  0  0
 18 24  1  0  0  0  0
 18 27  2  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 26  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 28  2  0  0  0  0
 25 75  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 29  1  0  0  0  0
 27 79  1  0  0  0  0
 28 30  1  0  0  0  0
 28 81  1  0  0  0  0
 29 31  2  0  0  0  0
 29 82  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 35  1  0  0  0  0
 33 87  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 35 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 37 39  1  0  0  0  0
 37 92  1  0  0  0  0
 38 40  1  0  0  0  0
 38 93  1  0  0  0  0
 39 42  2  0  0  0  0
 39 94  1  0  0  0  0
 40 41  2  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
 41 95  1  0  0  0  0
 42 96  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9873131

> <PUBCHEM_CONFORMER_RMSD>
1.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
9
138
65
15
154
127
115
88
7
62
125
90
23
158
79
19
129
108
43
5
86
24
63
44
168
146
14
128
126
74
57
32
13
75
54
99
96
144
101
153
174
21
97
66
42
31
58
91
121
162
87
8
112
71
34
85
26
64
114
167
40
142
169
105
117
155
143
120
55
81
104
95
164
110
107
30
80
137
22
118
16
147
49
52
100
130
139
70
18
61
39
119
67
50
46
152
102
38
176
72
156
98
53
106
159
140
59
133
68
109
145
84
25
83
161
157
73
136
113
37
134
20
51
76
160
165
94
123
69
11
141
175
166
93
78
135
47
35
17
111
3
148
41
36
2
151
150
29
131
92
170
173
45
132
6
82
77
163
28
149
103
27
56
116
48
60
172
171
122
12
89
10
4
124

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.68
12 0.49
13 -0.14
14 -0.15
15 0.14
17 0.28
18 -0.14
19 -0.14
2 -0.57
20 0.14
21 -0.28
24 0.14
25 -0.15
26 0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.14
31 -0.15
32 0.14
33 -0.15
34 -0.14
35 -0.15
36 0.14
37 -0.15
38 -0.15
39 -0.15
40 -0.14
41 -0.15
42 -0.15
43 0.14
5 0.06
58 0.4
59 0.15
60 0.15
75 0.15
79 0.15
8 0.28
80 0.4
81 0.15
82 0.15
83 0.15
87 0.15
88 0.15
92 0.15
93 0.15
94 0.15
95 0.15
96 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 3 donor
1 32 hydrophobe
1 36 hydrophobe
1 43 hydrophobe
3 15 22 23 hydrophobe
3 4 9 10 hydrophobe
5 4 5 6 7 8 rings
6 15 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
9

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0096A6EB00000001

> <PUBCHEM_MMFF94_ENERGY>
134.5629

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.974

> <PUBCHEM_SHAPE_FINGERPRINT>
19841028 212 18339366258385268384
2026 5 18409168839979163769
21675837 1 18408882927794814891
21895431 317 18410857694044392977

> <PUBCHEM_SHAPE_MULTIPOLES>
867.31
47.54
10.88
1.49
47.26
0.01
0.01
-52.95
-1.87
-15.35
0.25
0.69
-1.53
-6.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1767.221

> <PUBCHEM_SHAPE_VOLUME>
505.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$