129416167
  -OEChem-12282200493D

 55 58  0     1  0  0  0  0  0999 V2000
   -3.1618    1.0975   -0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191   -1.2306   -0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1227    1.0863    0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147    3.4457    0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4920   -1.3481    0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    3.3342   -0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -0.5710   -0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -4.8681    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -4.4083    0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    3.2247    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    2.7477   -0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7136    1.0537    0.5389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1097    2.3347   -0.0367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1171   -0.1867   -0.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5813    2.2547   -0.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5905   -0.1166   -0.1664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9589    3.4721   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -1.7288   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -0.9111   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -3.0546   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -1.4224   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045   -2.7466    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -3.5686    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -3.2590    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -1.0539   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -2.3051    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -0.0548   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    1.1286    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693   -0.2941   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    2.0728    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890    0.6503   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338    1.8337   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    3.3916    2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5843    1.0153    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946    2.5007   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218   -0.3123   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    2.1913    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -0.1757    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315    4.3997   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    3.5345   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2708    1.1035   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    3.3147    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384   -1.2583    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749    4.1165   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.1176   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -3.6867   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457   -2.6565    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544   -5.1136    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    1.2613    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -1.2081   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200    0.4518   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925    2.4126   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    4.3607    2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    3.4350    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    2.6320    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 41  1  0  0  0  0
  4 13  1  0  0  0  0
  4 42  1  0  0  0  0
  5 14  1  0  0  0  0
  5 43  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  8 48  1  0  0  0  0
  9 24  2  0  0  0  0
 10 30  1  0  0  0  0
 10 33  1  0  0  0  0
 11 32  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129416167

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.36
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.09
23 0.08
24 0.47
25 0.05
26 -0.14
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 -0.15
32 0.08
33 0.28
4 -0.68
41 0.4
42 0.4
43 0.4
44 0.4
45 0.15
46 0.15
47 0.15
48 0.45
49 0.15
5 -0.68
50 0.15
51 0.15
52 0.45
6 -0.68
7 -0.16
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 donor
1 9 acceptor
6 1 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings
6 27 28 29 30 31 32 rings
6 7 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
29

> <PUBCHEM_CONFORMER_ID>
07B6BBE700000001

> <PUBCHEM_MMFF94_ENERGY>
117.873

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410013243123755574
10842077 115 17538244425387338732
11136131 41 18115579349732762402
12120059 20 9222946050063022524
13540713 5 18337934758058996863
13561361 72 18265886037797516272
1361 2 18409450288758777033
13944108 23 18126008157091936040
14394314 77 18339930325447125669
14739800 52 18410571756116542391
14790565 3 18338518542987447951
14849402 71 18191305970991211906
15198563 99 17769366463897694575
15320467 1 18410292518813057413
15351339 4 18201153261105671592
16067690 210 17825930779263558728
16126227 98 18337115682473283972
19611394 137 17897460599504603531
21033648 29 18266738168294005664
21133410 127 17896883162410689604
21133410 62 18340784662512320929
21315764 268 18119243957483969445
2838139 119 18272646883219673494
350125 39 18191587454467946094
3552219 110 17630617936928038515
376196 1 18200027477874971662
3918712 181 18409722984738133348
50150288 127 16700073534541829617
508180 173 18269847411163110874
508706 21 18197208368399295312
5104073 3 18186802431282205563
5252454 2 18409439272267239988
5776283 40 18337405842301349622
636775 72 18197495345662213480
6697151 62 17249462017073299039
7288768 16 18040435511917066115
7808743 9 18410289250490118490

> <PUBCHEM_SHAPE_MULTIPOLES>
614.56
16.06
6
1.04
2.12
2.24
0.19
-17.12
-0.11
-0.72
1.71
-0.89
-0.55
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1342.89

> <PUBCHEM_SHAPE_VOLUME>
330.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$