12968
  -OEChem-09292114133D

 31 30  0     0  0  0  0  0  0999 V2000
    2.0152    0.1904   -0.3160 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -1.7949    0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    0.0133    0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382    1.3527   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -0.5576    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.4522    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -1.3533   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -0.6708    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    3.8485   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -1.9347   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933   -1.0308    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -0.5151   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    1.4437   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    1.4858   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    0.2424    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -1.2264    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    2.3340    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    2.3657    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -0.7140   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -2.1689   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809    3.9883   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    4.6051    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    4.0207   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411   -1.1406    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -2.4978   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -2.6130    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -1.2460    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -1.9600   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -0.3140   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220    0.4023    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -1.2635   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12968

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
60
53
30
61
12
21
23
43
49
56
27
58
51
36
19
29
39
44
26
4
46
62
9
25
7
55
48
45
14
11
57
40
17
41
33
37
8
38
15
31
54
24
2
13
59
47
32
52
5
42
35
3
18
10
20
6
22
28
16
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.37
11 0.23
2 -0.57
3 -0.66
4 0.3
5 0.3
8 0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 12 hydrophobe
1 9 hydrophobe

> <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>
000032A800000001

> <PUBCHEM_MMFF94_ENERGY>
8.8932

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18262240052670076011
20671657 53 18269838773624837735
20711985 327 18270406108592201207
21029758 11 18337389456135386517
21061003 4 18262243338773705539
21296965 67 18340485663847047159
21339142 126 18339085878160143539
21339142 36 18410002243568923277
21426921 1 18339926996408608140
21524375 3 17541103060771052680
23380061 127 18339640036858978174
23402539 116 18411134736488136854
23557571 272 18272658917791623550
2748010 2 18268406075271462625
3250762 1 17768261110786860415
58734987 36 18339076124511148735
58734987 43 18266176308718847819
68521 5 18410573955340102197
7364860 26 17908703174427600253
81228 2 18339657628543979793

> <PUBCHEM_SHAPE_MULTIPOLES>
239.95
6.25
3.41
0.77
4.47
4.78
-0.01
-5.51
-1.01
-2.39
0.11
-0.07
-0.03
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.457

> <PUBCHEM_SHAPE_VOLUME>
158.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$