181804
  -OEChem-12282200413D

 37 37  0     1  0  0  0  0  0999 V2000
    0.7287    0.9646   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -0.3265   -0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -2.3308   -0.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    0.1055    0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -2.6504    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    3.4508    0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -1.6038    1.8127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525   -1.3783    0.0429 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9529    0.0081   -0.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9137   -1.4515   -0.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0076    1.1012    0.3136 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0870   -0.2641    0.0250 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5316    2.4959   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    0.2411    0.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2614    0.8940   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052   -0.1187   -1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    1.6542    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -0.7914    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994   -1.6538    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.1403   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020   -1.5026   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    1.0365    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -0.3346    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297    2.6440   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    2.6857    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    1.0486    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    1.6240   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -2.2498   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216   -0.0035    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -2.6244    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.6328   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826   -0.8751   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909    0.3869   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    2.1849   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    2.3967    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9517    0.9793    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    3.2692    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 37  1  0  0  0  0
  7 18  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181804

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.48
18 0.36
2 -0.56
28 0.4
29 0.4
3 -0.68
30 0.4
37 0.4
4 -0.68
5 -0.68
6 -0.68
7 -0.56
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
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
3 15 16 17 hydrophobe
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002C62C00000001

> <PUBCHEM_MMFF94_ENERGY>
41.4337

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.035

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18259981570050522741
10608611 8 18334858337772234945
11471102 20 18339356362204793484
116883 192 17839182909529222524
12500047 106 17530956969570489667
12633257 1 18040986315739631337
12654215 9 18336547123271124238
13134695 92 18340201887021132196
13583140 156 17604973970353507586
13922767 16 18410288108091984780
14026960 21 18119253010768834969
14251717 144 18340475703675567182
15219456 202 18334583438379859627
16945 1 18341898527999595526
18186145 218 18059023911404271824
200 152 18059848464005859687
20279233 1 18114181917260362915
20606313 2 18340482275276086764
20645477 70 18200309905511431270
20681677 76 18335419123061996267
20715346 28 18187086203955109999
21486144 27 18260263023926962709
21639500 275 18340472448201282525
22096605 113 18269825562163081941
22892500 29 18336817615705320485
22943178 12 18187368765664093699
23402539 116 18201708519352387598
23526113 38 18335413517786907147
23557571 272 17603870052685319533
23558518 356 17973155411955332970
23559900 14 18261673675343373258
2748010 2 18260833747380760599
474 4 18411976949504797449
6049 1 18114758104450423779
77492 1 17346883346971182471
81228 2 17620203031242980816
84936 182 17987224702404180089
8809292 202 18115315462240602083
9709674 26 18409449180946786607

> <PUBCHEM_SHAPE_MULTIPOLES>
330.23
7.63
2.81
1.09
3.52
1.12
-0.09
1.19
0.28
-2.08
-0.33
1.29
-0.36
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.541

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$