12315259
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
    5.4477   -1.0724    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -0.4290   -1.0317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4610    0.4167   -0.6669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0716   -0.0094    1.1356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8223    0.2247   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.8344   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    0.6469    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -1.5328    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -0.3259   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    1.7367   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916    1.3310    1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    0.4383   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -0.2966   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    0.0661   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160   -0.7064   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.3465    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -0.4554   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    0.3665    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782   -0.3098   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    1.2809   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -2.4333   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595   -2.4163   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -2.0578    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -1.8468    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -0.4841   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -1.3183   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    2.4525   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    1.5516   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    2.2557   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    1.9180    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149    1.4188    2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    1.4507   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    0.4394    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -1.2280   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120   -0.0931   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -1.6180   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    1.1316    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.9320    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    1.9884    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -1.6452    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  3  9  1  6  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  1  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  2  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 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  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>
12315259

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
12
6
14
3
8
10
7
11
5
1
13
15
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 -0.3
12 0.14
13 -0.29
14 -0.28
15 0.42
16 0.14
3 0.14
30 0.15
31 0.15
34 0.15
4 0.14
40 0.4
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 16 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00BBEA7B0000000C

>  <PUBCHEM_MMFF94_ENERGY>
56.1088

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18040719143309529500
11315181 36 18342457041415187374
12507557 5 18201712956048433504
12916754 54 18333733545993250732
13024252 1 14779270813204228381
13214271 11 16845574214447373773
13675066 3 16486977267793339046
14004511 7 15051737473783991262
15309172 13 17203615899297663975
16945 1 18128278786416351781
17870717 6 15502379993508068610
19050596 39 17989491827050761720
200 152 18130781269937317383
20325693 3 12757153471796219339
20871999 31 12468641668044195555
22646028 1 18409165511378931262
2306618 200 18339921524119496349
23402539 116 16988833969354612949
23402655 69 11097850783922716358
23559900 14 16298388002499839612
26918003 58 18343300366511983762
27216 239 14620800392283336155
5104073 3 18059575832045195138

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
9.06
1.56
1.38
13.66
0.03
-0.1
2.68
-1.47
-0.43
-0.14
-0.81
-0.32
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
667.506

>  <PUBCHEM_SHAPE_VOLUME>
192

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
