92949
 OpenBabel01122615033D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.8972   -1.3245   -0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    0.9182    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -0.2409   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -0.1605   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -0.5830   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    0.2887    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    1.0815   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -1.2484    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    0.3862    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    1.4053   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367   -0.9248    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446    0.4021    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    1.7062   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    1.3439    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -1.6269   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    1.3340    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    1.8913   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -2.2865    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -0.4003    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672   -0.0371   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    1.1903    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162    2.4376   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742   -1.7056    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998    0.6540    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  3  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92949

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
2
4
8
3
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 0.06
22 0.15
23 0.15
24 0.15
3 0.03
4 0.49
5 -0.18
6 -0.14
7 -0.15
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
6 3 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00016B1500000001

>  <PUBCHEM_MMFF94_ENERGY>
26.1357

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187641393140303389
10608611 8 18411979126678683133
11132069 177 18260268533969161173
12932764 1 17346306116167092966
13024252 1 15140680281069949957
13214271 11 18412543228147225885
13897977 58 18335144223416705588
14123238 8 18407759252891300360
14144814 61 18334575715770081619
14325111 11 18410856538164966103
15219456 202 18271812280536771583
18186145 218 18271816674541288854
18522853 276 18410293618303053416
190213 19 17603307046301341287
200 152 17561078116230041229
20279233 1 18342181067811814438
20510252 161 18341614776685144913
20645477 56 18335421236265312973
20645477 70 17845938420724097198
20711985 327 16877663482863138876
21119208 17 11887956548895644048
22485316 2 18409727356971914970
23402539 116 18410003373593779975
23402655 69 18201995482849078517
23557571 272 18271536350436660628
23559900 14 18341048506922379018
3248919 1 17022631874603086962
3545911 37 18411420600810407148
42 15 18113333090299833186
4214541 1 18410011009655176816
449060 50 18411139151645769836
5104073 3 18409731720605830690
573450 72 18113886152895531136
77779 3 18410576180259573510
9709674 26 18410580595296744878

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
9.07
1.33
0.63
7.33
0.01
0.01
1.12
0.57
-0.64
-0.03
-0.01
0
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
491.432

>  <PUBCHEM_SHAPE_VOLUME>
140.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$