11367306
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -3.2372   -1.4124    0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    0.2037   -0.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0103   -0.8719   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    1.4946   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -0.3893   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    0.9443    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -0.2461    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    0.4409   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -1.0885   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    1.6082    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -0.4312    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421    0.9083    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942   -1.1607    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -0.8683   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -1.8865   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731    2.0891    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636    2.1201   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    0.5232    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -0.4569    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    0.8156   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -0.4797   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    1.1832   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637   -2.1212   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    2.6463    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    1.4167    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -2.1801    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237   -0.8245    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446   -2.2383    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -0.9908   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11367306

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.14
12 -0.15
13 0.14
23 0.15
24 0.15
25 0.15
26 0.4
3 0.14
4 0.14
5 -0.14
6 -0.14
7 0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
5 2 3 4 5 6 rings
6 5 6 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00AD738A00000002

>  <PUBCHEM_MMFF94_ENERGY>
41.1572

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.378

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131347497198711710
10857977 72 18261111910848002153
11132069 177 18130774673284398710
11471102 22 18339089296853930034
11543360 7 16660942027462683462
11769659 78 17603584123405789858
12032990 46 18341056224862565510
12138202 97 17604134940324363903
12251169 10 18060425728399664635
124424 183 18262790770656585582
12500047 106 17531518785531154079
12696612 119 18272378593644751200
12932764 1 18059574736654441140
13296908 3 18261109690233833032
13571099 22 18341322349124980996
14144814 61 18131912663244429328
15219456 202 18335136531093244617
15309172 13 17917713491391105798
15653759 3 18186522102723587185
16945 1 18202566180870474908
17844478 74 18335426780672284265
18175812 5 18333730217029547565
19026448 5 16225765199223498598
200 152 17703776016880528533
20201158 50 18338513045371117838
20279233 1 18261104184048816816
20281407 28 18259707778722838090
20645477 70 18271233963290572766
20715346 28 18334851766176859973
21061003 4 18342182145727182552
23402539 116 13254498843896758973
23463225 33 18342453704188675270
23559900 14 18041272172268480546
25 1 17903620905314556597
2748010 2 17769941177659971838
305870 269 12895079474659955652
369184 2 18343578555717432637
5084963 1 17632282471817071476
5493415 88 18408603660557193322
63268167 104 18201994477673600912
7364860 26 18059284474734033000
77492 1 16988561337836825157
8809292 202 18260270732823702683

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.67
1.54
0.98
1.29
0.27
0.09
-1.68
0.5
0.35
0.12
-0.83
-0.14
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
556.552

>  <PUBCHEM_SHAPE_VOLUME>
150.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
