161899
  -OEChem-03252312333D

 36 40  0     1  0  0  0  0  0999 V2000
   -0.0479    3.0735   -0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    3.2116    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991   -3.0061    0.0383 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7503   -0.5691    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -0.4309    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -1.8674    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -1.6615    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    0.5958   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -2.8433   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    0.4432   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    1.8270   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    0.8208    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -1.9747    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -0.8614    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    1.9272    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -4.3516    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    1.5063   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -1.0670    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    3.9341   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470    1.2917   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    0.0018   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117   -1.8696    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -1.4950   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -3.7433   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -2.7017   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703    0.9169    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -2.9611    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   -4.4711    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001   -4.5887   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -5.0980    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    2.5440   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -2.0753    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    4.5516   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    4.5924    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    2.1384   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -0.1748   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  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 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  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
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161899

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
11 0.08
12 -0.15
13 -0.15
15 0.08
16 0.37
17 -0.15
18 -0.15
19 0.56
2 -0.36
20 -0.15
21 -0.15
26 0.15
27 0.15
3 -0.84
31 0.15
32 0.15
35 0.15
36 0.15
5 -0.14
6 0.1
7 0.14
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0002786B00000001

> <PUBCHEM_MMFF94_ENERGY>
79.1194

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.847

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197753615293647280
10411042 1 17906172107377807026
10616163 171 18410295783314431406
10693767 8 17986649619843517911
10967382 1 18410575088968602219
1100329 8 18122349253162032827
11578080 2 16813154169188787268
12173636 292 18338513036992264596
12403259 226 18271522100220358696
12553582 1 18122349239786507374
12788726 201 18261953063487932114
13027679 85 18194682802916660821
13140716 1 18338520742131717755
13583140 156 17022902290007647968
138480 1 16609416386574325231
14081887 123 18269539693577226656
14790565 3 18411709755537575785
15042514 8 18409451422550703506
15475509 35 13031376250505323159
16087824 20 18410576223937292287
16945 1 18050005497931651875
18785283 64 17257950190830549113
19591789 44 18267309716017442795
20510252 161 18342459227057844632
20775438 99 16688180460925422399
21029758 11 18195802092884841063
21267235 1 18265905833275195142
221490 88 17183061882321098602
2334 1 18410293644199178387
23366157 5 17394462298638659779
23402539 116 18270954760277896839
23419403 2 16820475903164848620
23557571 272 18200325441140954436
23558518 356 18261961756275203730
23559900 14 18196930187863142552
238 59 16743927418007534373
2748010 2 18410299068711133855
3071541 12 17330556440932827399
3091708 16 9274024888305367896
335352 9 17906171755063161070
34934 24 18194675106087612730
350125 39 18266466395046899768
352729 6 18338514114780869318
54173680 148 18338236097643384490
7364860 26 17330272771138170710
81228 2 18269005343441705578
9709674 26 18343303630966807798
9981440 41 18192704544932219248

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
5.5
4.96
0.62
4.91
1.18
-0.01
-1.24
-0.06
-3.47
-0.04
-0.03
-0.05
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
956.258

> <PUBCHEM_SHAPE_VOLUME>
213.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$