661897
  -OEChem-04192413403D

 35 37  0     0  0  0  0  0  0999 V2000
    1.9134    0.6695   -0.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -1.1343    0.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    1.4463   -0.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -1.4038    0.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0219    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -0.0468    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -0.7013    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663   -0.0960    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    1.1086   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    1.0510    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -1.1696   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8567   -0.1212    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    1.0265    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -1.1941   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    0.7875   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -0.7207    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4876    0.4256   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318    1.5177   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740   -1.4232    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    2.1558   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    1.9375    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -2.0357   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2085   -1.1465    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2139    0.4597    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077    1.8881    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -2.0734   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910    1.4654   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5791    0.3907   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1855   -0.1620   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.3663    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2548    2.5902   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    1.1526   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672   -1.0458    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106   -1.2598   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -2.4991    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
661897

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 0.51
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 0.39
16 0.39
18 0.06
19 0.06
2 -0.57
20 0.15
21 0.15
22 0.15
25 0.15
26 0.15
3 -0.65
4 -0.58
5 0.17
6 0.05
7 0.31
8 -0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 17 hydrophobe
1 3 acceptor
1 4 acceptor
4 1 2 4 7 cation
5 1 2 5 7 9 rings
6 1 3 4 7 15 16 rings
6 6 8 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000A198900000001

> <PUBCHEM_MMFF94_ENERGY>
44.4315

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16988846090058420123
10968037 39 18342177791284290125
11315181 36 18272937132582168985
11471102 20 18407761443583097160
12107183 9 17692819181166301715
12236239 1 18342176665776037699
13167823 11 18413108363922827258
13533116 47 18060138708910442002
13862211 1 18202561778998520823
14251764 18 18413389826620979360
14341114 176 18335990825989935763
14528608 73 18340772632435238580
15196674 1 18410857685106103834
15242433 33 18412546530560598247
15788980 27 17821731632460461103
17834072 33 18342738528649104503
19489759 90 15913331278178996707
200 152 18273212002495264041
20612939 158 18333737922691532364
20645477 70 18410857620998300470
21065198 48 18343306924652920288
21150785 3 16630521881848020557
21267235 1 18411991234196778315
23402539 116 17846775183812166229
23402655 69 18412545422411361757
23557571 272 15266798653457442033
23559900 14 18271518810159586497
26918003 58 18260268559976283467
29717793 49 18131071502299577638
300161 21 18410851092167566252
3004659 81 18408605834253892974
3014965 18 18187358779617561290
34797466 226 16773803636036737344
3545911 37 18410858784522656113
4073 2 17967820499869747178
4214541 1 18412264999960367801
42788 4 18408886230919330347
4463277 17 18408323285208226269
474 4 18041848423250489516
5104073 3 18412266150890180754
542803 24 17346604071049259153
59755656 215 18187927227055346567
59755656 520 17458340854097105155
67856867 119 18269551809384913408
7495541 125 17060333067494174867
77779 3 18412547613002970690
9971528 1 18040156223510849028

> <PUBCHEM_SHAPE_MULTIPOLES>
371.09
14.45
1.53
0.73
4.34
0
-0.03
-0.54
-1.78
-1.42
-0.02
0.55
-0.07
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.574

> <PUBCHEM_SHAPE_VOLUME>
200.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$