12304196
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -3.9175    0.8233   -0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.0662   -0.1182 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8280   -0.3810    0.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5788    0.3238   -0.3166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5213   -0.8003   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468    2.0677    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    1.4447    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    1.4062    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720   -0.2383   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -1.3925    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    1.2114   -1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    0.4302    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -0.9980    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -0.8067    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -1.3014   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072   -2.8552    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -0.3641    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    0.7798   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -1.1131   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -1.7035    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    2.8925   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794    2.5400    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    1.0674    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    2.2427    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    1.3764    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    2.4295    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    2.1886   -1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    0.4470   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    1.1414   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    0.5119    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    0.7140   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -1.7410   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -1.2710    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -1.5715    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -0.0227    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -0.9037   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839   -1.6099   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -2.2020   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -3.1178   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -3.1051    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -3.4910    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982    0.4683    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  6  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  6  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  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 13  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
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12304196

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.28
12 0.14
13 -0.29
16 0.14
3 0.14
32 0.15
42 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00BBBF4400000002

>  <PUBCHEM_MMFF94_ENERGY>
50.5367

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.389

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335980947702272420
10618630 7 18411419484018683388
10922523 26 18187360987536511989
10967382 1 18411980264997958394
10980938 120 18411978083196692050
11132069 177 18272925033828127026
11471102 20 18410568479056203252
11578080 2 17415526936072981337
11769659 78 18411411783063161386
11806522 49 18412257372013956606
12932764 1 18200603595854763397
13140716 1 18195245744211576082
13221675 6 18343022185685576734
13296908 3 18408324393246374771
13571099 22 18412258424344221701
13705890 14 17458630037980318832
14251717 144 18339070587997753766
14350558 41 18333456447192627565
14787075 74 17843672503442535040
15309172 13 18273501182147782307
15375358 24 18260823791604331387
15375462 189 18343303686511238699
15442244 35 18052820238987472250
15501101 241 18335698326080109188
15536298 74 18272930514385660178
15775835 57 18201721785920665849
16945 1 18337112366415412492
18186145 218 17240479225868871841
200 152 18272079509470776263
20201158 50 18333168362382639339
20645476 183 17826528943769318940
20645477 70 18342734083621989943
21267235 1 18341619213001349951
21501502 16 18195247711422693880
22445834 79 18342179908059699419
2334 1 17907015436742475826
23388829 49 18413388722044231348
23402539 116 18201712981596554804
23419403 2 16965692479468735648
23463225 33 18413107229877114996
23559900 14 18268982090952884658
2748010 2 18195241114278950756
296302 2 18261109694544851940
3312278 4 18411983563606454513
34934 24 18341886364430602121
53655031 270 18342174453773077736
568465 68 18192446374500732697
581208 293 18411693322728132152
7364860 26 18271526399292912622
77492 1 17775569766492416715
81228 2 17826516565394366724
8809292 202 18186807971504985715

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.06
2.26
1.06
2.58
0.76
-0.17
0.92
0.11
-1.02
0.12
0.38
-0.1
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
661.37

>  <PUBCHEM_SHAPE_VOLUME>
185.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
