201042
  -OEChem-04262422193D

 36 37  0     1  0  0  0  0  0999 V2000
   -1.6548   -2.3777    0.4067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -0.5188    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -1.9560    0.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3686    0.0262    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    0.4988    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -2.9898    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    0.9123    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    1.5512    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -0.3898   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    0.3281   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -3.6806   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    1.4094    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    2.4806    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    0.1073   -1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    1.2578   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    1.0069   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    2.3340   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -0.6231    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -1.9778   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -2.6672    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -3.1738    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -3.9473    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -2.4103    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    1.2215    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    1.6704    1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -1.0635   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -0.4717   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   -3.7342   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -3.8629   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -4.4991    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    2.1068    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    3.3166    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -0.2010   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621    1.1486   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324    1.3943   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135    3.0583   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
  9 26  1  0  0  0  0
 10 15  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
201042

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.9
10 -0.15
11 0.27
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 0.29
23 0.36
24 0.15
25 0.15
26 0.15
27 0.15
3 0.27
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.14
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
6 4 7 9 12 14 16 rings
6 5 8 10 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0003115200000001

> <PUBCHEM_MMFF94_ENERGY>
53.5401

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18048068218504922916
11640471 11 17749379382471064764
11725454 13 17128412611652342016
12138202 97 18411701015009213164
12173636 292 18338520746564341685
12251169 10 12829501328425137500
12730499 353 18120665639051928353
12788726 201 17973159818855438610
13294875 104 18268419141036367274
13681431 1 17181936545128344059
13764800 53 18408328799730080137
14955137 171 17620765976664623411
15309172 13 18188497873627066029
15490181 7 18338246985032253650
16752209 62 18117545430719963882
16945 1 18337667619734523049
17134986 127 18262802843799332620
17357779 13 17911225441175099639
18186145 218 18269561546128397588
18534176 82 18342737472361644588
19765921 60 18128811954539340353
20097449 115 17615408494794687843
20510252 161 18194400219738109098
20600515 1 17539676319879727758
20711985 344 18191308384382686418
21160774 45 18410296951730171867
21330990 113 18267326359527619659
21524375 3 18187647938232352616
2255824 54 17906168447817133867
22802520 49 18060147565243587784
22907989 373 18267316515114404780
23402539 116 18051405464213287302
23419403 2 17199376337443675491
23557571 272 18051136088412644052
23559900 14 18271816666959150606
23598291 2 17410772467437421149
25 1 18127703633981034860
2748010 2 18191605067875313915
305870 269 18192708951737644712
350125 39 18335711481275286707
458136 41 18122078511313668289
6049 1 17987248905140530432
6442390 28 18268168499603468417
7364860 26 17834108645928509105
74978 22 18410012135295473464
81228 2 18120104028415744258
84936 182 18053374405754469904
9981440 41 17558238125325330104

> <PUBCHEM_SHAPE_MULTIPOLES>
344.87
5.4
3.64
1.2
2.86
3.92
0.17
-3.81
1.36
-2.98
-0.63
0.14
-0.36
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.041

> <PUBCHEM_SHAPE_VOLUME>
192.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$