459494
 OpenBabel05082101313D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.6458    1.1641    0.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    0.3835   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    1.1779   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    1.1706   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    0.4524   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    0.4195   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    1.1590    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -0.9326   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -0.9483   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    0.4806    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -1.6109   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -0.9043    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -1.6104   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    0.4859    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -0.8870    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    0.0005    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -0.4789   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    1.5111   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    2.0833    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049    2.0768    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    1.4998   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.2384    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.5223   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -1.5330   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7543    1.0307    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -2.6889   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -1.4325    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -2.6877   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287    1.0959    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -1.3819    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
459494

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.16
15 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
4 0.14
5 -0.14
6 0.17
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 6 9 13 14 15 rings
6 5 7 8 10 11 12 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>
2

>  <PUBCHEM_CONFORMER_ID>
000702E60000001E

>  <PUBCHEM_MMFF94_ENERGY>
39.9844

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 16298396764048338118
12107183 9 17765439738063567384
12596602 18 17060620035586701842
13167823 11 18410011039551181890
13551218 46 18411421687638067335
13675066 3 18272931617765175821
14123238 8 18410856576830221260
1420 369 18333452049161947187
14251764 18 18273219716536011691
14252887 29 17989213620697209310
14341114 176 18343869909272047840
15196674 1 18410573989457260318
17834072 33 18335706074169683556
17844677 252 18410580578048258384
1813 80 17313108544251560692
18186145 218 15502380057827030933
19050596 39 18342174479389959148
19141452 34 18409730668924326911
200 152 18342738524406943297
20281475 54 18335985362754800613
20432913 95 18408609157877896960
20645477 70 18411983529484450310
21065199 12 18343299249746828616
21267235 1 18409738352251749062
21673915 165 18410290345633094798
22485316 2 18411135835656652181
22646028 1 17967530168643662568
22646028 28 18260830409964383087
23402539 116 16950277390766258949
23559900 14 18412258458588181960
239999 70 18272657835961219862
26918003 58 18271804605482896064
3268164 11 16370998581771163557
33824 294 18408038494944349490
351380 3 17967531263839425706
42 15 18410857654877659597
4214541 1 18411136905298986473
5104073 3 18412826884476797520
542803 24 12967130518693155465
559249 180 18261387811426725875
573450 72 18413387627276009409
5924683 9 17845927550441452271
77779 3 18411982459573168360
9709674 26 18409173233213509010

>  <PUBCHEM_SHAPE_MULTIPOLES>
303.71
12.67
1.61
0.71
0.91
0.3
0
2.72
2.42
-0.08
-0.06
-0.01
-0.02
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
637.992

>  <PUBCHEM_SHAPE_VOLUME>
170.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
