70132775
  -OEChem-05092419163D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.2924    1.4112    0.5041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102   -2.1828    0.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -2.4573   -0.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.3585   -0.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    0.5653    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    0.3283    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -0.9248    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    0.4702   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -1.1170    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    0.0147   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179    1.2718    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060    0.7548    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -0.1091   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    2.3894    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -3.0654    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853    0.6981   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    1.0317   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    2.2795   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    1.5575    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -0.1589    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605   -0.5271   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962    1.1849   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666    0.0242    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    1.7466    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -2.4183    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    3.3802    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811   -4.1304    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4699    1.4412   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8272    0.9033   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418   -0.2912   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    0.9663   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    3.1742   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866   -1.4016   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -2.2139   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  2  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70132775

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
5
10
2
9
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.62
11 0.31
13 0.1
14 -0.15
15 0.04
17 -0.15
18 -0.15
2 0.03
25 0.27
26 0.15
27 0.15
3 -0.57
31 0.15
32 0.15
33 0.4
34 0.4
4 -0.9
5 0.14
6 0.17
7 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 16 hydrophobe
1 2 donor
1 4 cation
1 4 donor
3 2 3 15 cation
5 2 3 7 9 15 rings
6 1 6 7 9 10 11 rings
6 10 11 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
103

> <PUBCHEM_CONFORMER_ID>
042E242700000001

> <PUBCHEM_MMFF94_ENERGY>
44.7168

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.808

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17689718558645901011
10688039 33 17539135365003034115
10693767 8 17986670376834870919
10967382 1 18411709776863881224
11471102 20 18410856538281263989
11725454 13 17531515538852330905
12011746 2 18411428289197480292
12236239 1 17703513208259201001
12500047 106 18194684989013186616
12730499 353 18333734594503146177
12824470 246 13181924466044787636
13140716 1 18339088176236860994
13380535 76 18342182201867588938
13583140 156 17386008415883886481
13836976 161 18408885135702722165
13862211 1 18267305322857288310
14251717 144 18412263896090235241
14911166 2 18411709768136790172
15099037 51 18410299090560575238
15196674 1 18410858801897743139
15475509 84 11891592612643408879
16945 1 18340222803522367586
17134986 127 18335982059777172213
18186145 218 18341907293611271121
20645477 70 18410012105124902027
21501502 16 18194969775752145120
21521239 73 18131346406245591391
21524375 3 18334296469855049867
22182313 1 18194987315808095602
22289505 5 18191012414355660133
22713019 99 18343026549398690878
231179 274 17821725022869932321
2334 1 18196382639361303210
23402655 69 18343018896083720901
23558518 356 17684082865683652184
23559900 14 18200325432983965148
25 1 18409445886506241605
2748010 2 18195827355850691138
2871803 45 18340484474500198677
3060560 45 18410290289755809031
3071541 37 18335423434977072243
335352 9 18410577297452282780
34934 24 18336543928142737496
352729 6 18269288995924565826
4072396 5 18261939765883938384
474 4 18410856572931159257
53917941 68 18125987498098555061
543358 83 18124597479716031953
58051976 378 18412824660179622581
633830 44 17986417566785890817
69090 78 18410856602631816545
81228 2 17616247426424367947
81539 233 18259983756341869851
8272917 22 18268714922623078085

> <PUBCHEM_SHAPE_MULTIPOLES>
350.51
8.24
2.82
0.82
11.17
1.63
-0.05
-4.45
-3.03
-1.7
0.05
0.55
-0.11
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
769.807

> <PUBCHEM_SHAPE_VOLUME>
189.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$