61585
 OpenBabel05082101303D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.6335   -3.2477    0.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889    1.7788   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    0.7450   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    0.9114   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   -0.6307   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -0.4483   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    2.2929    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024    2.9497   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    1.3008   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    0.3114    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7026    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -1.4355    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -1.0470    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -0.3746   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    0.8679    1.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    2.0504   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -2.8470    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -3.8801   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930    0.7194   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    0.9818   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -1.4164   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -0.8271    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    2.9611    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382    2.8515    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    1.4751    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    3.4730   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    3.6803   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    2.6112   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    2.3574    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -1.8181    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096   -0.6163   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683   -1.3002   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194   -0.0166   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -0.0600    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    1.1282    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    1.6549    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    2.9125   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    2.0472   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    2.2227   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -4.2293    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -3.4590   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -4.7248   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  2  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 30  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
 17 18  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61585

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.14
11 0.14
12 0.09
13 -0.15
17 0.42
18 0.06
2 0.14
29 0.15
30 0.15
4 -0.14
5 0.14
6 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 2 7 8 hydrophobe
4 11 14 15 16 hydrophobe
5 2 3 4 5 6 rings
6 4 6 9 10 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000F09100000003

>  <PUBCHEM_MMFF94_ENERGY>
67.4629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18126260160841819784
10967382 1 17689717458901235694
12173636 292 18410290311183757556
12553582 1 17546165667846348686
12788726 201 17974005351744786218
13027679 85 17762341714081880365
13140716 1 17978788235556473475
13538477 17 18116141346028889280
13583140 156 16805595997146743304
14022347 108 17829909967805693618
14178342 30 18197489628279618233
14614273 12 18262792965664819165
14648413 74 17831579769448439889
14790565 3 18338250365826045745
14955137 171 16833211035417145907
15042514 8 18264487462927217746
15309172 13 18336554828152673161
15490181 8 18338515231562459371
15669948 3 18191301791887039412
16752209 62 18337095856487176223
16945 1 18337667624040098248
18186145 218 18271247101891170188
19049666 15 18131353025011512864
19591789 44 18339090280364939422
19868273 325 17905327681988076654
20028762 73 17769944794540627599
20510252 161 18343021137608198249
20645476 183 18260269642228803678
20671657 1 17838898127327349977
21160774 45 18263357143920442597
21524375 3 18342172220036642958
21731228 192 18337952285908949168
2334 1 18338795619838175314
23402539 116 18269823371740232759
23419403 2 14975135803819809735
23557571 272 17909000034130464660
23559900 14 18272376331309764366
238 59 17683770277974503557
25 1 18125165931021139668
257057 1 17403444668740216578
2748010 2 18337395915792645031
305870 269 18192708947294717960
3071541 12 17835521518349069765
3071541 158 17326336523805791222
3071541 236 18335688494509721514
3091708 16 9269246406523877227
31174 14 17544498361779236793
350125 39 18338805494041893939
352729 6 18410292544550588991
43471831 8 18337667516824489811
458136 41 18123491400376242257
54173680 148 18193276514438599034
58807428 26 18267017258956991450
6138700 20 17907583528405559078
7097593 13 18042943468491768282
7364860 26 17836923404227722863
74978 22 18408604786223869948
81228 2 18194681698798920450
84936 182 17839727180396086777
9709674 26 18271529792575422718

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.56
5.39
4.01
1
3.03
3.84
-0.21
-3.56
0
-1.22
0.35
0.14
-0.48
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
770.937

>  <PUBCHEM_SHAPE_VOLUME>
210.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
