101549
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
    0.0747   -0.9894   -2.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -0.5166    1.3202 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4766    0.9776    0.9392 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8612   -1.2659    0.8780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7332   -1.1948    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    1.2496    1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -0.0532    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -1.6315   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.5091   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157   -0.6659   -1.6745 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1375   -0.5593    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    0.8027   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -0.1763    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    3.0130   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -1.5160   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    1.0168   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -0.5291    2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    1.5396    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -2.2268    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -1.7675    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -1.8849    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    2.0991    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    1.4665    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -2.6021   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -1.8218   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.8504   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724   -0.3263    2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -1.2079    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.3712    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    1.3627   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    3.3304    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    3.5221   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    3.3674   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165   -1.6144    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -1.6099   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -2.3666    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    1.2281   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219    0.8122   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    1.9230    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -1.9107   -2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  1  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  1  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  6  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101549

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.42
12 -0.29
13 -0.28
14 0.14
15 0.14
16 0.14
3 0.14
30 0.15
40 0.4
5 0.14
6 0.14
7 -0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 13 15 16 hydrophobe
5 2 3 5 6 7 rings
7 2 3 4 8 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00018CAD00000011

>  <PUBCHEM_MMFF94_ENERGY>
46.4669

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.509

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17968943139996164080
10948715 1 18048598415127337612
11067466 332 17346328153713049159
12423570 1 14784106555062759720
12725867 57 18337948983200476000
13132413 78 18115576041990563936
13134695 92 16660629739989573510
13464513 79 16831789933750354871
13464514 151 18260843617079015436
141345 1 9798827354752589964
14181834 199 18113615728938237890
14344429 50 18114181929965644139
144361 1 17915765195504435902
14617773 55 17027134194688905850
14817 1 11687287589751206854
15775835 57 17822304474013611751
16945 1 18267043788991194376
18981168 100 15936703665290416009
20233049 118 17532921706597152261
20473742 2 17751060595947768976
20511035 2 18126551551842520194
21524375 3 17763188337656180736
21947302 44 17750238173929378989
22112679 90 18120958117217438504
22344851 12 11386370313719408816
22802520 49 18187661244531594081
230 275 15502649447023966997
23402539 116 18265597832627775234
23419403 2 17098577342126108932
23557571 272 17989203746493620795
23559900 14 18199183997769034186
296302 2 18334293158651451520
3286 77 17821999943636923979
4175511 376 18264502834788743124
549884 4 18261125045079714789
5845 1 12111676525078600944
7364860 26 18336824311496284521
81228 2 17903363602139344744

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.56
2.22
1.65
3.98
1.4
0.49
-0.95
0.05
-0.74
0.17
-0.82
-0.33
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
661.515

>  <PUBCHEM_SHAPE_VOLUME>
188.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
