18970429
  -OEChem-10101914583D

 38 38  0     1  0  0  0  0  0999 V2000
   -1.1973    0.9444   -0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    2.6735    0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    0.0172   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -0.6370    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -0.1408    0.8686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4445   -0.8632   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -0.8256   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    0.2066    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    1.4049   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -0.3823    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915   -0.4527   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -1.3087   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -0.8057   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    1.4667   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    0.5134   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -1.8108   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -1.7314    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -0.4119    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    0.9410    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -0.6351   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -1.9494   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506   -0.9089   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -1.8404   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -0.3845   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703    0.8502    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    0.6654   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -0.7565    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    2.0407    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    1.3576   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    1.9330   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -1.4524    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    0.1070    3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624    0.0210    2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -2.3794   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904    0.9268   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -2.3895   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623   -1.3340   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276   -2.5043    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18970429

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
61
30
11
1
49
25
45
3
13
56
20
34
57
24
10
66
14
23
31
44
48
41
2
53
5
35
43
16
32
62
26
9
55
18
54
47
6
15
42
27
46
33
40
12
52
39
51
60
50
36
21
19
63
8
65
29
17
28
37
64
58
7
38
22
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
11 -0.06
12 -0.15
13 -0.14
14 0.71
15 -0.14
16 0.14
2 -0.57
34 0.15
35 0.15
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
4 3 4 5 6 hydrophobe
4 3 7 8 9 hydrophobe
6 1 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0121773D00000004

> <PUBCHEM_MMFF94_ENERGY>
48.1639

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18336539439411419757
11543360 7 18411704304827665154
11615757 297 17312819389947105734
12119455 92 14562525197979529394
12173636 292 18339073796522719597
12186901 62 18342457015376358447
12236239 1 17822005406545115718
12916748 109 18408328795556334490
12932764 1 17489008423237955735
14252887 29 14261363474527501462
15309172 13 15285363911776947010
17802600 8 18187640327909279676
17834072 32 18192149283387716189
1813 80 14476974410304581304
18186145 218 16805608027824717762
18222031 100 18056465374307577959
19107657 47 14995997744577527780
19422 9 18187076209418772810
19433438 38 18060139834392138958
1986462 14 18343023267853766247
200 152 16443337689535680119
20300324 65 18408040731915032569
204376 136 15574722408460291490
20510252 161 18343585135791907649
20645477 70 16773525382575487318
20871999 31 18343018882845209169
21524375 3 17240482516088263994
22094290 60 18413670223059920507
2297311 6 18343029912342343959
23175994 123 16774082868670884424
23402539 116 18408878559759755798
23557571 272 18272932730641733984
23559900 14 18056762035834927822
23598291 2 17896308117585956738
312423 11 17895752898399744387
3268164 11 18410283714345514973
474 4 17386853992276742708
4990 188 18412829092438386926
5281201 14 18202292394228096188
57096353 35 17967810569936922399
58051976 378 18410291432397055318
6049 1 17703778241446845177
633830 44 17096102268242251958
7615 1 17604972746377596409
77492 1 17821725001025700939
77779 3 18411700967764696278
7832392 63 18335985246996632708

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
9.28
1.77
1.25
2.79
0.94
0.54
-0.83
-2.11
-1.99
-0.24
1.08
-0.28
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.758

> <PUBCHEM_SHAPE_VOLUME>
189.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$