6428986
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.8397   -0.6534    0.2989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0083   -1.4892   -0.3052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3471    0.4795   -0.6506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7021   -0.7002   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -1.1419    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -1.1752    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    1.1698   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -0.3466    1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    0.3595    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -0.0635    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307    2.6591   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -0.5523   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.1718   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -0.3833   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    1.6657    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -2.5692   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113    1.1820   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.5403   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -1.0772   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   -1.5666    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746   -1.5730   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -1.6209   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -1.9933    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -1.1914    2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    0.5273    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -0.1379    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672    0.7655    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.3681    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    0.7351   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    3.0320    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422    3.0365   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    3.0751    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -1.6282   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9770    0.0576   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -0.1657    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5102   -1.4696   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    2.0610    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    1.9568    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828    2.1645   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  6  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  6  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  6  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428986

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
7
17
10
8
3
16
4
15
11
12
6
18
9
5
14
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
27 0.15
3 0.12
33 0.15
5 0.14
7 -0.25
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 13 14 15 hydrophobe
7 1 2 3 4 5 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0062193A00000007

>  <PUBCHEM_MMFF94_ENERGY>
42.9224

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18411986879511338306
11127187 94 16056587781421231941
11315181 36 17821729460056205478
12173636 292 18410006632946410935
12403814 3 18273215330878660175
12932764 1 17774990306711336738
13024252 1 17749107803399515587
13081056 2 18412828005969793048
13214271 11 18334858316339492735
14142880 1 17677044647242017213
15309172 13 15647055945166649770
15534591 1 18337947875299367141
16945 1 18262531316546946135
18186145 218 18113891672413822134
19930381 70 17545879790106270432
20279233 1 11455896875509379908
20300324 65 18408884065854945022
20645477 56 18411422773837031645
20645477 70 16916514653606868462
21339142 149 17894634772647250243
21652331 79 18410292549019811440
22182937 141 18269278975877342121
2306618 200 18059862752776497873
23352939 185 18059295491066541889
23402539 116 18261669359122767463
23419403 2 16591423356223726993
23557571 272 18343028787145236980
23559900 14 16271919433763041778
27216 239 18334016085921468553
4028521 119 18262226742577027213
4175511 318 17632856429813870685
4214541 1 18411138009363739108
5281201 14 18272377473238386604
76465 3 11315183589258387641
77779 3 18410576189065844462

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
8.93
1.82
1.07
13.79
1.19
0.08
1.56
-0.35
-1.27
-0.1
-0.57
-0.2
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
631.707

>  <PUBCHEM_SHAPE_VOLUME>
181.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
