243783
  -OEChem-10271500503D

 30 30  0     0  0  0  0  0  0999 V2000
    0.2552    0.9493    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.5050    1.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    0.4169    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    1.3646   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -0.9770   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.7907    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -1.5510   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -0.6032   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175    0.2110    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.4213   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268   -0.3553    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936   -0.1623   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.3517    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    1.5639   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    2.3364    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373   -1.6780    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.9297   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    0.7412    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484    1.4599   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377   -2.5167   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317   -1.7395    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6269   -1.0130   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -0.5311   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    0.0926   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    1.4927   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -0.0300    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -1.4240    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650   -0.7260   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -0.5139   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759    0.8933   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
243783

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
71
86
30
17
20
9
83
34
88
32
29
61
16
85
55
5
21
77
84
18
11
51
40
15
19
56
2
87
14
42
45
10
73
39
36
7
37
25
47
64
4
66
72
23
67
53
58
76
22
38
81
41
44
60
52
57
59
82
78
43
54
31
68
49
48
33
28
35
26
75
24
46
62
8
79
13
80
65
27
50
70
74
3
12
6
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
3 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0003B84700000001

> <PUBCHEM_MMFF94_ENERGY>
8.7579

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17489866008274566722
10751810 167 18334860523615072630
12032990 46 18131070467217733663
12119455 92 14418130738440202042
12186901 62 18410292484658242077
124424 183 16200433550599162913
12932764 1 17968363598452540897
14252887 29 14405193846268567780
14577589 140 17703788137062031543
14993402 34 18259979379754345205
15775835 57 18041276578319363533
17870717 6 18129958805343859734
18186145 218 17530964726344690900
1986462 14 18342459235526355852
200 152 15123503697003253021
20201158 50 17632301159441517590
20279233 1 17131837564212455500
20281407 28 17561366188413785518
20325693 3 18411707573292399021
20432913 95 15554452877384830110
20645476 183 17894627076234920199
20645477 70 16630526203012148292
20711985 327 13470688152981037400
20871999 31 18410293614007813500
21119208 17 18259705601232330966
21499 59 16443068313639929146
22485316 2 17918272056604761534
23402539 116 18342452608523998868
23402655 69 17822005367980152628
23403322 49 17846504694918713494
23552423 10 17971464341913228213
23559900 14 18202280291389992496
42 15 10231763275499884636
528716 315 18187367652982792259
53748568 43 17968089811440760611
58051976 100 18410295821684385214
7364860 26 18056192711812584784
8030462 33 17967802856159529361
93112 12 18410856585647113228

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.13
1.27
0.9
6.88
0.1
-0.15
0.88
2.29
-1.17
0.06
0.44
0.08
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.89

> <PUBCHEM_SHAPE_VOLUME>
141.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
