171789
  -OEChem-10101916303D

 30 30  0     0  0  0  0  0  0999 V2000
    2.7702   -0.7491    1.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -1.7756   -0.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790    0.1012   -0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -0.5325    1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    0.5238   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    1.9056   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    0.5621    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065   -0.5179   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    0.1172    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    2.9511    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -1.6329    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -0.2423    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -0.2058   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -0.5050   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    1.8981   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    2.1932   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    0.9833    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    1.1605    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049   -0.6805   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -0.1887   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.7858    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -0.8896    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    2.7862    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    3.0683    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    3.9253   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -1.3046   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -2.6188    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    0.0661   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4612   -0.4778   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -0.7804    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
171789

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
30
27
18
33
2
5
9
23
21
26
24
10
29
15
13
36
39
6
41
25
22
8
35
20
12
14
37
38
40
4
32
31
34
17
3
19
16
7
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
11 0.56
12 0.71
13 -0.14
14 -0.3
2 -0.56
28 0.15
29 0.15
3 -0.43
30 0.15
4 -0.57
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 4 acceptor
6 1 2 5 7 8 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00029F0D00000001

> <PUBCHEM_MMFF94_ENERGY>
37.812

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18114464474558159329
10219947 1 18341891913644373640
116883 192 18267584594062011349
12346645 6 18341327902739344564
12725867 57 18407758136184317108
12932764 1 17823715233505649483
13134695 92 18336533993218932044
14252887 29 18411980243607570242
14344429 50 17822285816364590772
15477762 27 18412260666364597063
15501101 241 17989203712012439466
16945 1 18339931522861227720
17834072 14 18341317904102958765
18186145 218 17749379383056270141
18410436 195 18408601440017208380
20201158 50 18333450936939549419
20233049 118 16805868620343218637
20279233 1 17967816067510723307
20339313 130 18410017632510597577
20361792 2 18339653243250352223
20369508 70 18041266730085967611
20559304 39 18201162138960956817
20645477 70 18335699494453878823
20711985 327 18343587317360993692
20711985 344 17974856060058857224
20871998 22 18341048498015829510
21524375 3 17474400547874597156
23419403 2 17826196749613967772
276578 36 10231750085264811564
3060560 45 18199757001707840692
3248919 1 18130519620962278523
6049 1 17604163630848338969
6442390 28 9366759941234599293
7364860 26 18339642364103816876
74978 22 18334303101696024531
7615 1 17845669126480164729
81228 2 17975140837849919016
81539 233 18044098079875676340

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
6.2
2.07
1.15
7.93
1.51
-0.05
-2.68
-0.11
-1.91
0.19
-0.08
-0.14
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
525.293

> <PUBCHEM_SHAPE_VOLUME>
154.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$