9051
 OpenBabel05082101303D

 51 54  0  0  1  0  0  0  0  0999 V2000
   -4.6372   -1.8319    0.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -0.2414   -0.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -0.2665    0.2916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2853    0.9065   -0.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0668    0.9904    0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7426   -0.3519    0.9309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3369   -0.0120   -0.7518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4368   -1.5610    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358    2.1019   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -1.6113    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -0.4332   -0.0730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5117    1.5201   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -0.2227    1.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    2.1784    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    0.8609   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -1.6156    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201   -0.7330   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -0.6548   -1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    2.1071    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240   -1.6565   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292    0.9005   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311   -0.3283   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8878   -0.0460   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153    0.7670   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279    1.1781    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -0.3414    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -0.3270   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.6588   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -2.4357    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    2.9172   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511    2.5046    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -1.7621    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -2.5197    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717    1.8802   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    1.8844   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -0.1156    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.6087    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -1.1442    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    3.1635    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.5802    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979   -1.5445    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    0.1412   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.6704   -2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -1.6103   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169    3.0363    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -1.9398   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676   -2.4068    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    1.8327   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2003    0.6846   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7598    0.4246   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6784   -0.7966   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 22  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 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  1  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  6  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  6  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  2  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 23  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9051

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
11 0.14
14 -0.29
15 -0.14
17 0.45
19 -0.15
2 -0.57
20 0.06
21 -0.14
22 0.49
23 0.06
39 0.15
45 0.15
48 0.15
5 0.14
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
5 3 4 7 9 12 rings
6 11 15 16 20 21 22 rings
6 3 4 5 6 8 10 rings
6 5 6 11 14 15 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
6

>  <PUBCHEM_CONFORMER_ID>
0000235B00000002

>  <PUBCHEM_MMFF94_ENERGY>
76.6839

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.551

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17967532380419996993
10498660 4 17458892752703768805
10863032 1 18337105657771435220
11089746 13 13262398886017707102
12011746 2 18408039619571270180
12166972 35 17313106392683889933
12236239 1 17275107240525867896
12403259 226 18410849992862076081
12403259 415 18187354442022398013
12670546 177 18411416207006142079
13224815 77 17560804303522459380
13288520 33 18343866610404634301
13583140 156 16008755731447172864
13862211 1 18411982430378867866
13944108 23 16316098566165031901
14115302 16 17968101961818799462
14790565 3 17403741051855042545
14931854 50 18334857178131117518
15163728 17 15648716135496118391
15183329 4 18340481180529165053
15196674 1 18411135809966106060
15788980 27 18335423456647035616
16945 1 18338237179843352488
17349148 13 17632861923224936362
17492 89 18197779903766053270
1813 80 14620799318483308504
19784866 170 9583520927450463672
19784866 240 17847065484355677141
19862831 5 18261392221762027040
200 152 17988923361958529112
20645477 70 18343302570036006532
20871999 31 18409166580261279065
21029758 11 18413388734982166824
21033648 29 18040985267794043005
21267235 1 18341621412435873774
21637258 2 16558738053895098021
221357 26 18410849954391844021
221490 88 18337955708913383865
22393880 68 18261945254688839429
23402539 116 18271246028127902824
23557571 272 18130791122513322189
23559900 14 18337383954340698993
2748010 2 17689159332227944544
2838139 119 14779262012410402007
2871803 45 18408035221567093165
3004659 81 18261109665202572468
335352 9 18411697686889723869
3380486 145 17977961403213462219
350125 39 18409729522295049049
351380 180 18409165527941446694
465052 167 18060139894426787871
4921388 177 16660938741606766169
5104073 3 18341891866083385576
59755656 215 18333447634268142711
59755656 520 16732978747659262667
9709674 26 18336264664556979179

>  <PUBCHEM_SHAPE_MULTIPOLES>
461.59
10.88
2.11
1.1
0.38
0.51
0.11
-2.47
-3.34
0.08
0.17
-0.48
-0.12
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
995.74

>  <PUBCHEM_SHAPE_VOLUME>
252.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
