28204
 OpenBabel05082101303D

 55 58  0  0  1  0  0  0  0  0999 V2000
   -4.9795    1.2125   -0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    0.2290    1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   -0.6238    0.3014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5721    0.6424   -0.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4054   -0.7700   -0.3127 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4155    0.5297    0.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9664    0.4649    0.4810 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8960    0.5354   -0.4931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7758    1.8748    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    1.8396   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -1.7214    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -2.0307    0.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2440   -1.0404    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -2.0323   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -0.7763   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479    0.6812   -1.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    1.7341    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    0.8433    1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    0.6799   -2.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -3.3665   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    1.6312    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002   -0.8672    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    0.3307    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -0.5399    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -0.8389   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    0.5188    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    1.9298    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    2.7944   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    2.0015   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    2.7012    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -2.5119    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -2.1752   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -2.0050    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -1.2297   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760   -1.4683    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -2.1613   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -2.9088   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -0.1495   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    1.6088   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    0.6397   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    1.7995    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    2.6819   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    0.6312    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235    0.3038    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    1.9191    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.0435   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    1.6786   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    0.5244   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540   -4.1930   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -3.6258    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -3.3498   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467    2.1541   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    2.4550    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    1.6935   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -1.8218    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 52  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  1  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  1  0  0  0
  7  1  1  6  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  6  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 33  1  1  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 22  2  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
28204

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
14 0.14
15 -0.28
2 -0.57
21 0.06
22 -0.14
23 0.49
52 0.4
55 0.15
7 0.28
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
5 3 4 7 11 13 rings
6 3 4 5 6 9 10 rings
6 5 6 8 12 14 15 rings
6 8 15 17 21 22 23 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00006E2C00000001

>  <PUBCHEM_MMFF94_ENERGY>
86.4801

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335136531378172179
10411042 1 17114664575920439750
10759866 29 17896048813720895492
10967382 1 18410576149867897814
11132069 177 18334863805276028839
11370993 70 18410288086374288835
12011746 2 18411702072008978980
12403259 415 18334853909777257484
12403260 363 18268141148697975678
12403814 3 17749390382193280197
12553582 1 18337129898772848661
12633257 1 18341042000015394336
12788726 201 17768811214356131343
13140716 1 18337393862787682704
13224815 77 18411142441274051445
13675066 3 17894916230254167753
14178342 30 18340497715794357153
14223421 5 18266460901646493757
14341114 176 18410013209100328352
14341114 328 18202006550921836416
14787075 74 18201432627168334962
14790565 3 18338245984721968692
15163728 17 15050349804484816177
15196674 1 18410293626866386890
15209289 33 18343864445873037945
15209294 21 18131638871864147257
15309172 13 18411146844069262603
15375358 24 18335702711225874473
15536298 74 18271531905298554918
15788980 27 17603585239902166161
16945 1 18266178318652818151
17349148 13 18113900476690707508
1813 80 16950561061367861910
18186145 218 18341902874237376468
18222031 100 10737569478963099033
19591789 44 18338516468518295875
200 152 18272360989064149295
20600515 1 18271533090783797208
20715895 44 18116424848320387053
21033648 29 18263623148399313104
21267235 1 18336836371759150698
21421861 104 18043249033243846410
22182313 1 18043529417272483462
23184049 59 18334858316260299846
2334 1 18337679727511373431
23402539 116 18271798059973706188
23557571 272 17987527063901400318
23559900 14 18200049416609644124
23569917 315 18412826897484356359
26918003 58 18334290963696673705
2748010 2 18336275577910928255
2838139 119 15697134388672289824
296302 2 16343704326466245156
335352 9 18410854344096282094
34934 24 18341045225540783311
350125 39 18336833000710814468
3680242 22 18337111164024939410
392239 28 18272090521461157064
4340502 62 18412271618942586987
474 4 18343021086026152162
474229 33 18411133658145344714
5104073 3 18409731789325203482
58807428 26 18408605842395792394
59755656 215 18338239258776374406
633830 44 18059582364352595028
6438718 38 17844529018304938758
69090 78 18410007771234121850
7064713 232 18413670218743809056
7364860 26 18197501727155031038
9709674 26 18410862048640175127

>  <PUBCHEM_SHAPE_MULTIPOLES>
461.59
9.47
2.51
1.22
2.56
1.58
0.21
-2.63
-3.13
-0.08
0.11
-0.32
-0.37
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
985.629

>  <PUBCHEM_SHAPE_VOLUME>
256.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
