62907
 OpenBabel05082101303D

 40 40  0  0  1  0  0  0  0  0999 V2000
    1.3798    1.0431   -1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269    0.5723    0.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -1.0091   -0.5453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2478    0.1996    0.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1506   -1.3738   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    1.0027    0.4310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2020    1.3882    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -0.1808   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -2.2305   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.6596   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851    2.1960    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -1.9006   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -2.7086    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    0.9333    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    1.4086   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -0.7444   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757   -0.0543    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -1.7218    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   -2.1869   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    0.7037    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    2.2035    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    1.7888   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943    0.1154   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -0.4815   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -3.0403   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968    3.0332    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    2.5425   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    1.9300    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -1.5946    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -2.8528   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -1.2873   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867   -1.9521    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -3.5355    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   -3.1227    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    0.2422    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    1.7195    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185    0.0554    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    0.6269   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131    2.3286   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069    1.6692   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  6  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  1  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  1  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  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 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62907

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
62
61
58
22
36
41
50
66
60
64
40
71
69
20
57
38
55
47
18
16
53
63
17
54
44
37
56
65
46
67
5
70
35
73
32
51
19
26
21
10
68
23
9
74
48
8
42
59
27
11
39
34
72
4
28
7
52
33
31
43
24
49
14
2
15
13
30
25
29
3
6
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
10 0.57
14 0.3
2 -0.73
35 0.37
4 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0000F5BB0000003E

>  <PUBCHEM_MMFF94_ENERGY>
46.9989

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18115875083393850688
10465860 228 18267872670450870097
10756046 5 18129940079365628767
12173636 292 18268144456107981212
13140716 1 18338798892761790083
13380535 21 18271251534196738137
13380535 76 18411979187050837886
13538477 17 17898566742244813896
14181834 199 18122613956048625839
14614273 12 18335410267008438653
14897335 6 18342171120984041989
14993402 34 18187640370753347188
15076042 46 18047191040243608842
15309172 13 18187079576630811096
15490181 8 18263092152632704887
15536298 74 18201436917851395102
15775835 57 18343585122706740497
15906896 17 18192152809202113450
16945 1 18200310064714968383
18186145 218 17775292676730348808
20510252 161 18128257989478011433
20645476 183 17969504990374803790
20871998 184 18053669362744032510
21501502 16 18270674273459960719
21524375 3 18411974771555172353
22344851 341 18339360760341371691
2334 1 18412545405389832487
23402539 116 18127398171632932551
23419403 2 16756008873200497537
23463225 33 18335974299235375178
23526113 38 17346039003898494218
23552423 10 18336828568257007679
23559900 14 18131637794734957308
2748010 2 18339935835182518407
276578 36 18341621373322277785
305870 269 18336262353759104827
3071541 236 18190173679776958698
43471831 8 18409158926608900466
528862 383 18193270802284764451
53812653 8 18265054806626284301
5706482 22 18338789112994539491
57177213 63 18409726240327702433
6992083 37 17823131392530711228
7364860 26 18056478348543559143
77492 1 17895467145988923880
81228 2 17907002225190874056
81539 233 18262233313976963181

>  <PUBCHEM_SHAPE_MULTIPOLES>
297.84
5.46
2.74
0.98
0.63
1.39
-0.06
-4.17
-0.05
-0.22
-0.29
0.39
0.13
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
588.472

>  <PUBCHEM_SHAPE_VOLUME>
177.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
