10315
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.3896    1.1968   -1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749   -1.0057   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058   -0.5608    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    0.1685   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.0621   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    0.4109    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -1.1804   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    1.2107    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -1.2798    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    1.1114    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -0.1339    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -1.5428    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -1.6878   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125   -1.4425    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518   -0.0873   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -0.0186    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930    0.6351    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    1.3616    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -2.0841   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    2.1854    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -2.2487    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    2.0035    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -0.2111    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10315

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
11 -0.15
19 0.15
2 0.06
20 0.15
21 0.15
22 0.15
23 0.15
4 0.42
5 0.09
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
6 5 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000284B00000003

>  <PUBCHEM_MMFF94_ENERGY>
22.7344

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260546770329378068
10857977 72 17748825232852515205
11471102 22 18334860519430764922
12251169 10 18342461464967914171
12346645 44 18128819818619074024
12696612 119 18411141354700339524
12932764 1 18334571330634982590
14144814 61 18343866619253083707
14325111 11 18342455992820765907
14350558 41 14634860946704828089
15219456 202 18335411344575620876
15501101 241 18335421287430198868
15775835 57 18200595916126112568
16945 1 18335410301151678078
17844478 74 18186240610662128221
20201158 50 18334853917918675547
20279233 1 17894623768999046691
20281407 28 17967255286526316267
20645477 70 18264192652266905247
20711983 171 17275113816563792889
20711985 344 16879049885458568813
20871998 22 17985270669005724638
2748010 2 18193262019176773716
3248919 1 17560796632621341111

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.57
1.38
0.9
2.21
0.03
0.05
0.14
1.64
-0.5
-0.04
0.51
-0.18
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
449.898

>  <PUBCHEM_SHAPE_VOLUME>
127.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
