9119
 OpenBabel05082101303D

 38 43  0  0  0  0  0  0  0  0999 V2000
    0.1429   -0.8686    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    0.2997    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -0.7984   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    0.4490   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    1.5735    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -2.1493    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    1.6482   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143    0.0982   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -2.0000   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -1.1894    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -2.2823    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -3.3061    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -3.2340    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.4290   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    2.7954    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -1.9622   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    2.9333   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591    1.0901   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620   -0.7510   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -1.4098    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    4.0393    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    4.1117    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    0.8664   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445   -0.3827   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -3.2726    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -4.2863    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -4.1567    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    1.3451   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    2.8073    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085   -2.8753   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    3.0517   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    2.0712   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403   -0.7172   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676   -2.4024    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    4.9369    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    5.0683    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102    1.6706   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131   -0.5691   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9119

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
6 1 2 3 4 5 7 rings
6 1 2 6 8 10 11 rings
6 1 3 6 9 12 13 rings
6 3 4 9 14 16 19 rings
6 5 7 15 17 21 22 rings
6 8 10 18 20 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
0000239F00000001

>  <PUBCHEM_MMFF94_ENERGY>
109.7673

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.62

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17546185441975889649
10411042 1 18338798884014177778
10693767 8 18129646522778413823
10967382 1 18410575076094262834
1100329 8 18338796839867590698
11370993 70 17907008831141076217
11578080 2 17199070385300827609
116883 192 17981045210906405726
12403259 226 18334855060849221383
12553582 1 18339372850610590528
12788726 201 18192715549145080274
12954195 1 17910409298958124246
13140716 1 18338230595753192976
138480 1 18411136935136793816
14790565 3 18337964479564572252
14866123 147 17041478315541775603
14955137 171 18194148289957816659
15081414 286 18341343226997962426
15196674 1 18409167688368466959
15230672 131 17689150541523120632
15927050 60 17908707585195606622
15950262 2 13960249252585574122
16087824 20 17978795610828794865
16945 1 18266466403779356562
18681886 176 18341886415865442410
19591789 44 18265616666043309607
19930381 70 18266175209534176705
20775438 99 17408195560354114095
20905425 154 17982170024413213390
21029758 11 18411418384317054095
21267235 1 18338526248101072927
21421861 104 17828206484727634531
22113638 7 18412818110059409054
221357 26 18409439268520892573
221490 88 18264494051765382027
22149856 69 18046923847257628147
2334 1 18122629611177941664
23558518 356 17758969116714292250
23559900 14 18340482378070751072
238 59 17903312118661338439
2748010 2 18048602813041596530
283562 15 18267307521895718754
3014063 31 18339078181541981620
3178227 256 18336277820390096851
335352 9 18410012113298345975
34934 24 18412256225252673654
350125 39 18120382213737597747
352729 6 17185589663858339681
5265222 85 17326906578469726348
5939293 188 18411133675604782282
6438718 38 17340673116419455565
6443956 14 18409731746417968188
7364860 26 18267303307921124777
9709674 26 18193275415222409315
9981440 41 17475222978208323385

>  <PUBCHEM_SHAPE_MULTIPOLES>
493.91
7.11
4.86
0.68
4.62
3.31
0
-2.21
1.23
-2.42
-0.75
0.06
0.05
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1169.42

>  <PUBCHEM_SHAPE_VOLUME>
221.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
