11830590
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -1.2485   -1.0439    0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -0.4005   -1.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -1.5914    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -0.4571    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -2.5994    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -2.3121   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    1.1883    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -0.1587   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    0.3681    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -0.2969   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    2.3046   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503    1.2635    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    1.4048    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.7399   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835    1.5908   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -3.4019    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -3.0489    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251   -2.1296    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -3.0085   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -2.9249   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416   -1.6920   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    1.3289    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.2338    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551   -0.9266   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    3.2862   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    2.2548   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    2.2398   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    2.2291    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    0.4751    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377    1.1305    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    2.0670    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    0.8822   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069    2.3972   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  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 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11830590

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
17
23
14
20
7
26
25
28
10
24
21
18
8
13
16
2
5
27
4
11
22
9
3
15
6
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
23 0.15
24 0.15
3 0.42
31 0.15
32 0.15
33 0.15
4 -0.14
7 0.06
8 0.66
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 3 5 6 hydrophobe
3 7 11 12 hydrophobe
6 4 9 10 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00B4853E00000011

>  <PUBCHEM_MMFF94_ENERGY>
55.4446

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339926987370455982
100427 49 16751000035058409670
12808571 1 17968956265358321956
13132413 78 17832414311785508826
13299463 15 16629963377132678286
13764800 53 18261685877482273713
13839132 238 18341613771525517404
14181834 199 17763436453710879159
14386348 128 18341341002289630353
14817 1 13392718192382974242
15775835 57 18341334417988500201
16945 1 18045797941847126306
17357990 137 17414437178304916873
18981168 100 17751642057162978037
19837323 101 18341900752328457163
19868273 325 17762053650440734334
20511035 2 17688011034246085429
21130352 189 17180511591012077117
21524375 3 18411139125569971883
21947302 44 17704069620739615120
22802520 49 18199202830830809844
230 275 18264480702711568393
23402539 116 18054490676391718038
23419403 2 16829324480466282795
23557571 272 17691690408432927924
25 1 18199767867916907672
25610 171 17832979829928763898
2748010 2 18341337759483333149
305870 269 18261382296356304624
31174 14 17975426715632143537
430814 3 17967823751133141642
549884 4 17988928816567261416
5845 1 9905841081785038979
6442390 28 18267327450412512931
7364860 26 18125159329487711007
81228 2 17977946013965884083

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.15
2.64
1.42
0.99
0.98
-0.03
-3.17
-0.02
0.12
0.23
-0.16
0.24
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
609.898

>  <PUBCHEM_SHAPE_VOLUME>
172.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
