8617
 OpenBabel05082101303D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.6143    1.1480    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497   -0.3017   -0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.6898   -0.4898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -1.5457   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -0.3828   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -0.3926   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -1.1781   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    0.9200   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    0.9114   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -0.1630    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -1.3952    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    1.2815   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -1.0483    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    0.2701    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606    0.1867    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -2.0077    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -2.3003   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -0.7935   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372   -2.0967   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472    1.3765   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -0.6275    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    0.7802    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    2.6817   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -2.4275    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    2.3075   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -1.8174    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002    0.5172    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475    1.3872    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 28  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8617

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
25
38
7
27
36
40
42
17
24
45
28
18
44
39
10
1
37
31
8
47
21
11
29
12
43
34
26
46
13
30
33
15
16
9
32
3
14
41
5
22
4
23
6
19
20
35

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 0.06
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.66
2 -0.57
20 0.15
23 0.27
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 0.03
4 0.18
5 -0.18
8 -0.15
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 15 anion
5 3 5 6 8 9 rings
6 6 8 11 12 13 14 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>
000021A900000026

>  <PUBCHEM_MMFF94_ENERGY>
27.5163

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.67

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334572451705686930
11089746 13 17917985105534309464
11471102 20 18334571360878965318
12251169 10 18410855468850088670
12346645 6 18342459240306905702
124424 183 17967252001155766699
12500047 106 16845287271782357222
13675066 3 17967252009439707177
13922767 16 18412825789423673057
14004511 7 18413390947196097195
14178342 30 18049707814086255938
15048467 5 18131067156351992712
15375462 189 17967803930117884698
15442244 35 18410855451543521470
16945 1 18261661675810909540
17834072 33 18340482374050083991
17844478 74 17313096449686886926
18511873 20 18410856581273011563
200 152 18271516585767330311
20645477 70 18335697226273608454
21267235 1 18336271167396220362
212847 35 18201721743066133689
23184049 59 18408604755599929791
23402539 116 17489582351491587645
23402655 69 18341894116688283590
23557571 272 15123519111994202675
23559900 14 16916796171321943182
2748010 2 18191289491338061414
42 15 18187085048514013835
4463277 17 18408324385257820348
5104073 3 18336261353184777954
53655031 270 18410855447475427080
69090 78 18413384350010467999

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.97
9.2
1.57
0.78
6.99
0.01
-0.05
0.9
-1.65
-0.61
0.05
0.37
0.05
-0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
623.971

>  <PUBCHEM_SHAPE_VOLUME>
162.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
