6436111
  -OEChem-04262406403D

 39 41  0     0  0  0  0  0  0999 V2000
    2.4507   -0.2055   -1.9557 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    2.0752   -0.5167 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    1.4870   -0.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    0.3781    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -1.0976    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.2173    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -1.6915   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.1541    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.9666    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    1.0772    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -0.8491   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.9573   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -1.9136    1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -3.0895   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    2.2404    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -3.3008    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -3.8880    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    2.8231    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066    2.3427   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    0.3167   -1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232    0.0032    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158   -0.7469    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    2.0440    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709    0.5147    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    1.9641    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -1.4496   -2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -0.0297   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -1.4799    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -3.5669   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    2.5763    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -3.9227    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -4.9685    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874    3.6499    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656    1.8229   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    2.6960   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249    3.2360   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846   -0.2280   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931    0.6295   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559   -0.3771   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6436111

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
8
12
3
4
6
10
7
16
15
14
11
2
9
1
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.29
10 0.27
11 0.37
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.11
19 0.27
2 -0.08
20 0.27
23 0.15
28 0.15
29 0.15
3 -0.81
30 0.15
31 0.15
32 0.15
33 0.15
4 0.02
5 0.03
6 0.14
7 -0.14
8 -0.05
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 cation
5 2 8 12 15 18 rings
6 5 7 13 14 16 17 rings
7 1 4 5 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0062350F00000005

> <PUBCHEM_MMFF94_ENERGY>
59.6347

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.318

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17684983151111416489
105312 117 18263938781361549884
12138202 97 18196944476891944348
121448 382 18198326554381142445
12730499 353 18336836299594039465
12788726 201 17613140184894237994
13134695 92 17758944936048272719
13149001 5 18055667042491128654
13294875 104 18337386037631660306
13464514 151 18192721033465038441
13681431 1 17905041448134835107
14251764 3 18336556005042082565
14817 1 10979947372457144870
15163728 17 18114761355393300317
15852999 172 18200881776554829680
16945 1 18058185937340685362
17357779 13 17266377341677009919
20567600 347 18335412491764561291
20600515 1 16618407131852054024
21285901 2 17696764619982480535
21304303 282 17619581038131684509
21524375 3 18410289250321073265
22112679 90 17119468904350309731
22182313 1 17341834553371378548
22907989 373 17693108760820704876
23419403 2 17553532210730848134
238 59 18272097071354841533
25 1 18271540726971645656
2748010 2 17485108597650252044
3060560 45 18410568461839807117
34934 24 17335650517091193600
404807 78 17247201773992370215
4175511 376 18268996392714042711
5845 1 17117230796871492547
59554788 62 16045898617550557888
633830 44 18058751129415345577
6786 2 18334298681731533054
7364860 26 18194114110486417793
7471813 234 17618503181813411135
81228 2 17688605169788154003
90316 7 17473273548513805058

> <PUBCHEM_SHAPE_MULTIPOLES>
414.31
5.61
4.28
1.85
2.08
3.71
-0.43
-7.67
-1.61
0.63
0.77
-0.05
0.36
1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.173

> <PUBCHEM_SHAPE_VOLUME>
237.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$