4764
 OpenBabel05082101303D

 38 41  0  0  0  0  0  0  0  0999 V2000
   -0.0704   -0.6773    1.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -2.6883    2.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812    3.1101   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    2.6293   -0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -0.1846    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -1.4861   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.7042    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    0.5742    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -2.5466    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -2.0385    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -1.7366   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    1.3633   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    1.6519    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    0.8561    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    0.1891   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -3.8683    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551   -3.0617   -2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -4.1215   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    2.1709   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348    2.3416    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    1.6638    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    0.8789   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    2.3211   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7322    1.9550   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -0.9354   -2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    1.2769   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    1.9663    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.3600    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -0.6420   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -4.6826    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983   -3.2734   -3.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   -5.1446   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    2.6838   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    3.1781    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    1.7726    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    0.5728   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    3.0998    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9488    3.3422    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 23  1  0  0  0  0
  3 37  1  0  0  0  0
  4 24  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 13 20  1  0  0  0  0
 13 27  1  0  0  0  0
 14 21  2  0  0  0  0
 14 28  1  0  0  0  0
 15 22  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4764

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.43
10 0.63
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
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 0.08
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
38 0.45
4 -0.53
5 0.71
6 -0.14
7 -0.14
8 -0.14
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

>  <PUBCHEM_CONFORMER_ID>
0000129C00000002

>  <PUBCHEM_MMFF94_ENERGY>
73.5942

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

>  <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17968958460540459630
11477941 20 17185899713765188100
12160290 23 17975152124833945341
12788726 201 17904187479956371378
13149001 5 17903107471849225395
133893 2 18192708934694984025
13681431 1 17836651820518243489
14817 1 14468019068005105714
15131766 46 14853864044317924428
15664445 248 17547856252809837063
15906896 17 18117839034530993362
16945 1 18126010364351354130
1813 80 17406272132000714711
20101258 96 17401773415603804352
20567600 347 18412261735874692341
20600515 1 16457680496597490524
21304303 282 17837731815920537676
21524375 3 18336253621974911249
2255824 54 18124877854932792327
22907989 373 17908161106305057524
23366157 5 18123754153991384325
23419403 2 17690332249152481667
23559900 14 17840577103690887813
23598288 3 17900554676611641780
23728640 28 18269265941094151666
238 59 18269011802987966533
298252 57 18270671069092481216
394222 165 18263063475457836353
404807 14 16337534752866493414
404807 78 17611145594600662567
4409770 3 18052822734416205878
474 4 18335699395327064473
484985 159 15121290508977455244
497634 4 16373821234932469044
5845 1 9619025772808550100
6138700 20 18125162624603710382
6786 2 18267610007267086806
70251023 43 16903019032395973438
7364860 26 17984695624012486141
81228 2 17834949055016811641
90316 7 17476660035916547478
9841814 1 17758112597440896713
9981440 41 18342177790820515152

>  <PUBCHEM_SHAPE_MULTIPOLES>
470.43
5.57
5.14
1.91
3.29
4.41
0.56
-9.45
-1.07
-2.49
-0.95
-0.35
1.55
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1062.824

>  <PUBCHEM_SHAPE_VOLUME>
247.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
