6758
 OpenBabel05082101303D

 51 55  0  0  1  0  0  0  0  0999 V2000
    0.8365    0.7910   -1.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    2.1312   -1.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581   -0.3980    1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -3.0315   -1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054   -1.1953    1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923    1.5561    1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933   -0.7373   -1.7219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0105    0.3388   -2.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4555   -0.2129   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -0.1413   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   -1.8746   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    1.5526   -2.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.1036    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -1.5303   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    1.4125    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373    0.9576    1.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2551   -0.8670    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414    1.2426   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -2.5128    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -0.9477   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -2.1784    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530    0.9928    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671    1.8066   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965   -0.3839    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    0.9935    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929    0.1679   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337    1.7207    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -1.6979    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    1.9417    2.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -1.1417   -2.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -0.0363   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514    2.3357   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    1.3029   -3.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    1.9581   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    2.0364    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895    1.5929    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -3.5383    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399   -2.0272   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -2.9285    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    2.8824   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -0.8942   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    0.4883   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6195    0.2550   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7098    1.7398    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8687    2.3150    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6281   -0.8757    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5184   -2.3205    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068   -2.3130   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    2.7007    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650    1.0728    3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    2.3680    3.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 25  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  6  0  0  0
  8 12  1  0  0  0  0
  8 31  1  6  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  1  0  0  0  0
 10 20  2  0  0  0  0
 11 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  1  0  0  0
 17 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6758

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 -0.14
11 0.42
12 0.28
13 -0.14
14 0.09
15 0.14
16 0.42
17 0.08
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.28
23 -0.15
24 0.08
25 0.08
26 0.14
27 -0.3
28 0.28
29 0.28
3 -0.36
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
44 0.15
45 0.15
5 -0.36
6 -0.36
7 0.2
8 0.28
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 3 13 15 16 17 rings
6 1 7 8 9 11 14 rings
6 10 18 20 23 24 25 rings
6 2 7 8 10 12 18 rings
6 9 13 14 17 19 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001A6600000003

>  <PUBCHEM_MMFF94_ENERGY>
113.4394

>  <PUBCHEM_FEATURE_SELFOVERLAP>
56.093

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18272370914338256138
10369192 42 18129943502902969476
10498660 4 14117221812320491673
10670039 82 14620521094844255491
11135609 201 18194669583587923824
11370993 144 18119803621354996345
11796584 16 13407063804306166505
1200032 147 15050914996295303243
12390115 104 18202002140011106676
12422481 6 18114744832701000292
12553582 1 17313968332907697551
12596602 18 18413673504251262147
12633257 1 18267305318524930507
128238 76 17750240364579127302
12892183 10 18335983086596174307
13083527 12 17312826004328591573
13140716 1 17900541482118498822
13544653 18 15864070970593954407
13583140 156 16662864983215931686
13782708 43 12902367008677161760
13828863 39 18343300370554029408
14251751 18 13262690261168374409
14341114 328 18343581819897885249
1454969 45 17895196666049194734
14787075 74 16443066123301677012
14790565 3 18262517108885321644
14840074 17 17895198847982265068
14848178 5 13984662529442772056
14856354 85 17677057948845624130
14950920 106 18191014608524383331
14955137 171 18114185229218394260
15163728 17 16343151216815830857
15183329 4 13326858820580021000
16126227 98 18043815510479234348
16992727 255 10951233119666305163
17349148 13 10159703534094158502
17980427 23 18409733963433463517
1813 80 15936701362998243095
200 152 8574430971716984276
20642791 268 18335995198525534941
20775530 9 13987526817858926657
21033648 29 17846491543491190800
21133410 52 17610911466578322798
21223535 225 11815627324157545667
21458453 9 17751085914622360704
21756936 100 17775276192851302584
23536364 44 10303816501365999663
23559900 14 17170958037589630782
2838139 119 16200431355686511824
3004659 81 9943809980209232418
3380486 145 18113331991015338701
339767 52 13551186701626818400
376196 1 16742787280183690660
38570 142 17846507997848673512
392239 28 17385723629545061920
4098825 35 12175329357575437195
4280585 95 8214147326401285998
439807 62 11026096685196223961
46194498 28 12245667311301205611
463206 1 11603122564442389665
469060 322 17822837805767214326
50009960 94 16372999843869391465
5104073 3 17896302650604233560
5252454 2 18341314653097357538
5283173 99 10807935964099144162
57527293 21 17894908469163686034
57527306 92 16558758939951891219
57527585 21 15696029164622764521
59755656 520 14764350465879183245
613672 6 16443072677379365177
6442390 28 18260830402071268042
6523845 18 13830131698493804319
6703917 75 18267037209686995554

>  <PUBCHEM_SHAPE_MULTIPOLES>
561.59
13.46
2.59
2.08
5.71
0.89
0.35
-5.37
-8.61
-0.85
-0.21
-1.41
-0.84
-0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1254.905

>  <PUBCHEM_SHAPE_VOLUME>
298.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
