5988
 OpenBabel05082101303D

 45 46  0  0  1  0  0  0  0  0999 V2000
   -1.4304    0.7466    0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -1.3460    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    0.5332    0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067   -1.8710    0.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250    0.4168   -1.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -2.0267    1.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -1.7935    0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    1.0772    0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -1.5251   -2.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    1.5977    2.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    3.1596   -0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -0.5325   -0.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7339   -1.1769   -0.3767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6676    0.0155   -0.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8122    1.1104    0.3155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9515   -0.7394   -0.1025 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0134   -1.6528    0.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3707   -0.9483    0.6527 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3921    0.3746   -0.1102 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2040    1.2604    0.3010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9623   -0.2832   -1.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    1.2598    1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    2.3439   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.8870   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -0.1923    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    2.0758   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.6620   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -2.5849   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -0.7838    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    0.1792   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    1.7601    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    0.2783   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    0.3355   -2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080    2.0433    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191    0.3382    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.9625   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    1.9122   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -2.5607    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    1.1976   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -2.4450    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2491   -1.3940    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    0.5594   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -1.3364   -3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789    2.4380    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    3.5754    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12  2  1  1  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  6  0  0  0
 14 15  1  0  0  0  0
 14 25  1  1  0  0  0
 15 22  1  0  0  0  0
 15 26  1  6  0  0  0
 16 17  1  0  0  0  0
 16 27  1  6  0  0  0
 17 18  1  0  0  0  0
 17 28  1  6  0  0  0
 18 19  1  0  0  0  0
 18 29  1  1  0  0  0
 19 20  1  0  0  0  0
 19 30  1  6  0  0  0
 20 23  1  0  0  0  0
 20 31  1  1  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5988

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
3
6
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.56
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 1 12 13 14 15 rings
6 3 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <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>
0000176400000007

>  <PUBCHEM_MMFF94_ENERGY>
87.7856

>  <PUBCHEM_FEATURE_SELFOVERLAP>
106.731

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17022896813876489315
11471102 20 18334002887745300894
11582403 64 12675472814437562907
11640471 11 18272090534325076132
12236239 1 18201433662630071033
12507557 5 18261382369291698832
12553582 1 18117273658243069786
12596599 1 18409731742270914706
12633257 1 18261392191745014931
12670545 47 17313103063915468819
13538477 17 17916849344002792791
13583140 156 18259703423979349911
14223421 5 18115307915793217355
14787075 74 17689158233043422407
16752209 62 17418085525473867957
16945 1 18265618684672599087
1813 80 18267869368238159238
18186145 218 18334861606279186058
18219364 16 17749379390981598908
19422 9 18342458161837357130
20449540 30 18264203785164403933
21033648 29 17530958060692980957
2255824 54 18333728031445120602
23402539 116 16128080157662928680
23559900 14 18335408067547404331
23598291 2 18341613664066913032
312423 11 18341899627337247423
4409770 3 15461024809955929039
474 4 18261951955164901168
5104073 3 18410854365275778546
633830 44 18340783614366057644
81228 2 15228162626949240362
90525 40 18060419131356155135
9981440 41 17405126909236890448

>  <PUBCHEM_SHAPE_MULTIPOLES>
408.77
8.06
2.44
1.72
0.65
0.89
-0.37
1.83
1.58
1.64
0.07
-1.59
-0.18
-1.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
845.683

>  <PUBCHEM_SHAPE_VOLUME>
229.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
