112226
 OpenBabel05082101313D

 34 35  0  0  1  0  0  0  0  0999 V2000
    4.2749   -0.4452    0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -1.0223    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -0.1896   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    1.1636    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -0.1538    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -0.9562   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    1.9808    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546    1.1809   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -0.1037   -0.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8463    1.9965   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    1.2036    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -1.6281   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -2.1754    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -0.8512   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    0.0411    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452   -0.6933    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -1.4144    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -1.7812   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    2.4525    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292    2.7916   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    1.7562    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806    1.0232   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.1083   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    2.4898   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.7899    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913    1.8152   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    1.0046    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -0.8623   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -2.3663   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614   -2.1420   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -2.9149    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -1.8018    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -2.7090    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -1.8045   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  6  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 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
M  END
>  <PUBCHEM_COMPOUND_CID>
112226

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
14 0.45
2 0.14
3 -0.28
34 0.06
4 -0.28
6 0.14
7 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 2 12 13 hydrophobe
6 2 3 4 5 7 8 rings
6 3 4 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001B66200000002

>  <PUBCHEM_MMFF94_ENERGY>
19.1119

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.313

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266460901625407554
11132069 177 18341889663160638336
12423570 1 10683684639211341327
124424 183 18408319965050774486
12716758 59 18334855030483698553
12932764 1 17844538905361279812
13024252 1 17894915118258473727
13140716 1 18339930414638236041
13221675 6 18408888403782509010
13380535 76 18339080371933202047
14115302 16 17894922848777724023
14577589 140 18272373061563389382
15219456 202 18343015627460686368
15775835 57 18189620436491739777
16945 1 18340495482179345461
17804303 29 18411989044069301972
19973954 147 18264774435509111053
20201158 50 18343022155488865526
20510252 161 18127975208873726704
20511035 2 18269840967878476389
20588541 1 18339929190714948692
20645476 183 17750540414888408255
20871998 184 18272093764177107487
21501502 16 18340770463002175708
21524375 3 18266742368598083941
22721475 48 18411990181940190884
22802520 49 18339087097888657593
232386 152 18409173207780783012
2334 1 18195530517501759940
23402539 116 18201146664436350309
23419403 2 16683647032375107353
23463225 33 18408606937822974836
23552423 10 18190183570928320836
23559900 14 18340487752129769254
25 1 17973996259594601501
2748010 2 18267868465524653125
34934 24 18338509742868178378
53812653 166 18340205172317835016
6333449 129 18342736278244613861
69090 78 18201995504492369253
7364860 26 18197499730354122760
74978 22 18187363276437348432
81228 2 18197232347154294560
8809292 202 18334863835040191210

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.31
2.24
0.89
4.25
0.26
-0.08
-0.84
0.19
-0.99
0.13
-0.35
-0.4
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
580.78

>  <PUBCHEM_SHAPE_VOLUME>
161

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
