6215
 OpenBabel05082101303D

 62 66  0  0  1  0  0  0  0  0999 V2000
    1.5256    0.2508   -1.1980 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985    2.5349    1.9173 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    0.3749   -1.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    1.9722    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -2.9333    0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515   -2.2209   -0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0938   -0.2176    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3241    0.9132   -1.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508   -0.8701    0.2966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6607    0.4253    0.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7842    0.1667    1.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8368   -0.2597   -0.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5404   -0.5994   -0.1028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0095    0.8742    0.9790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5979    1.2192    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -1.5891   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -1.8605   -0.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0668   -0.8171    0.2425 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4868    1.4922    1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -1.8051    1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590    1.2981    1.7086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9579   -1.2574   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    1.6456   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    0.5543    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133   -1.7672    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -1.4382   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835   -1.0070    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082    1.5804   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    2.7231   -1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    1.1013   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -0.8955   -1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631    0.4118   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    1.0062   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.4394    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123    0.7282    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    0.8842    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906    2.2935    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -0.9821   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.5375   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -2.1975   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    1.9790    2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.1974    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -1.3723    2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -2.7594    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -2.0395    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    0.7519    2.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -1.5583    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -2.8215    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -1.6771    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -2.4155   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -3.5680   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059   -0.6584    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302   -1.9899    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985    0.5624   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035    2.2205   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202    1.9010   -2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    2.8052   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    2.4885   -2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573    3.7060   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941    2.0769    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   -1.4022   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   -0.7499   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  1  0  0  0  0
  5 51  1  0  0  0  0
  6 22  2  0  0  0  0
  7 27  1  0  0  0  0
  7 62  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  6  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 34  1  1  0  0  0
 12 14  1  0  0  0  0
 12 22  1  1  0  0  0
 13  1  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  1  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  6  0  0  0
 18 24  1  0  0  0  0
 18 25  1  1  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  1  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 31  2  0  0  0  0
 26 50  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6215

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.34
12 0.34
13 0.34
14 0.28
17 0.28
18 0.28
2 -0.34
21 0.48
22 0.45
23 0.56
24 -0.28
26 -0.29
27 0.34
3 -0.56
30 -0.14
31 -0.14
32 0.54
4 -0.56
5 -0.68
50 0.15
51 0.4
6 -0.57
60 0.15
61 0.15
62 0.4
7 -0.68
8 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
3 23 28 29 hydrophobe
5 3 4 12 14 23 rings
5 9 10 12 14 15 rings
6 11 13 18 19 21 24 rings
6 18 24 26 30 31 32 rings
6 9 10 11 13 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000184700000002

>  <PUBCHEM_MMFF94_ENERGY>
121.0103

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.813

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334576896833600738
10498660 4 18408039589754730516
10670039 82 18040437681318175276
11578080 2 18117000975111672589
11595378 159 16805595937170052197
12107698 1 17418100901156373761
12236239 1 15936404559277776603
12403259 415 18412823603248669009
12422481 6 11602811441801871188
12553582 1 17632855304653829944
12596602 18 16008749125718970985
12616971 3 15841554093359338848
12670546 56 15574711378736192820
12788726 201 17458341961934533361
13224815 77 18273492368721611555
13583140 156 18337654335501254099
13782708 43 18412829096449030743
13944108 23 16680339293488569701
14739800 52 17168136880317062540
15082195 135 18187355545422688229
15163728 17 17751074717747822181
15788980 27 13901908907791087814
1601671 61 17967533463458877868
17980427 23 16515692130491368975
18186145 218 18201996633810305322
18608769 82 18265061399480919787
20775438 99 16339997941530837396
21033648 144 17560513023367825800
21033648 29 18411129264504681400
21033650 10 17897186640551335692
21792961 116 18269011855625086678
221357 26 17917716798658186080
22182313 1 18272077348849233488
22393880 68 18341889688756459822
23557571 272 18259985972655907317
23559900 14 17774719861532097024
23569914 2 17173162760499459292
34797466 226 18261126191893823660
350125 39 18412833490558556067
4340502 62 13984662590036524434
46194498 28 18337962310843055668
463206 1 14979950367895881052
469060 322 17968111823928926577
497634 4 18201450168310871409
5104073 3 18187079503679502491
59755656 215 18272094902491491151
633830 44 17704067391345607624

>  <PUBCHEM_SHAPE_MULTIPOLES>
608.78
12.03
2.54
1.81
2.08
0.01
0.04
2.35
-3.86
-0.95
-0.13
0.76
0.7
1.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1341.518

>  <PUBCHEM_SHAPE_VOLUME>
329.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
