112185
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
    1.4432    1.0052    1.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    0.0418   -0.0843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9895    1.2385    0.2076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6074   -1.2461    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -0.3513   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    0.2880    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992   -1.5695   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513    0.8824    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -0.3738   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535    2.4148   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -1.1544   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933   -1.2648    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    0.7557   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765   -0.6664   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -0.0528   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    1.5845    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -1.1219    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -2.1085    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -2.3560    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -1.9746   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    1.7096    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    2.7283   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098    2.1552   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    3.2826   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -1.6459   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -0.5206   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.9641   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -2.0633    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -0.7067    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -1.7316    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    0.3386   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    1.4508   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    1.3456    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422   -1.2768    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460   -1.2128   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800    0.2467   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  6  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  1  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112185

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
14 0.14
2 0.06
21 0.15
3 0.14
5 0.06
6 0.45
7 0.14
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001B63900000007

>  <PUBCHEM_MMFF94_ENERGY>
29.893

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18271243807497851193
11543360 7 15430323585255634579
12032990 46 18408888460202782763
13581323 91 18334008359428205810
14115302 16 17676493860229873674
14993402 34 18260268577071652525
15207287 21 18201994417549703966
15219456 202 18131059459232592944
15775835 57 18263086526199043481
15848700 24 18341885325291122863
16945 1 17775567545851912779
20201158 50 18131354098305268590
20281475 54 18201725028605416463
20344682 1 18272374200014423220
20645476 183 17531257200469344015
20871999 31 18333448746854336421
21501502 16 18340210695861951376
21524375 3 16957601027371544165
22721475 48 18272094893695412315
22802520 49 18266478545430486158
23402539 116 18409439272019287670
23419403 2 15259390230050816599
23463225 33 18334854978817756674
23532345 42 18338226189042959041
23557571 272 18411704257852388244
23559900 14 18126560121120355514
23598291 2 17823989922544828142
2748010 2 18194679495749722755
3286 77 17846770806491145729
474 4 16879084129443953052
7364860 26 18053105309110895937
77492 1 17168145602714418008
8030462 33 17677065550784230942
81228 2 18336838485036080297

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.15
1.86
1.03
1.43
0.67
0.03
-1.68
0.61
0.3
0.18
-0.7
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
562.043

>  <PUBCHEM_SHAPE_VOLUME>
168.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
