14677
  -OEChem-03112017483D

 41 44  0     1  0  0  0  0  0999 V2000
    2.4713    0.3139    1.5543 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672   -0.3495    1.0656 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.3359    0.0037   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    0.2259   -0.5536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4670    0.0405   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.5860    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008   -0.5252   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -0.1961   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447   -1.2335    2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -1.1437   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    1.3356   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -1.1200    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    1.6047    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641   -2.3440   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394    2.4464   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -2.2582    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    2.9274    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -3.4709   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    3.7588   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -3.4291    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    3.9995    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.2838   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043   -0.6462   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314    1.0036   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -1.6510    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -0.2241    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596    0.0025   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938   -1.5843   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    0.3284   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -1.2321   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -2.2923    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -1.0266    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819   -1.0639    3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -2.4452   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    2.3303   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.2441    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    3.1364    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   -4.3742   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    4.5886   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -4.3012    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    5.0171    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14677

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
7
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.2
10 0.1
11 0.1
12 0.1
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
3 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
40 0.15
41 0.15
6 0.27
7 0.27
8 0.37
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 3 cation
5 2 4 5 6 7 rings
6 1 3 10 11 12 13 rings
6 10 12 14 16 18 20 rings
6 11 13 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0000395500000001

> <PUBCHEM_MMFF94_ENERGY>
75.8562

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.479

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17688568495104715445
1100329 8 16031550050879607223
11582403 64 16093955835332644589
11640471 11 17559954492861762633
12363563 72 18263364681504228943
12403259 327 17025678617160640609
12553582 1 18341333275516864726
12788726 201 17543344960748209819
13134695 92 18337666430070975191
13140716 1 18123469646371987240
13533116 47 18263380195706499667
13681431 1 18335991882393765148
14363568 33 18411704309439299600
14790565 3 18339075003847373168
14844126 61 17188376414771398418
14866123 147 16823332992783434083
14955137 171 18339090379713306362
1813 80 18058743381383839326
19591789 44 18339067303038920676
20600515 1 17604976027759107500
20739085 24 18342172254881593776
21524375 3 17768531942892399741
21731228 192 17833835254080561401
22182313 1 17268890409448585878
2255824 54 18341617074059780687
23419403 2 17825353389592658148
23557571 272 17692809290511149134
23558518 356 17617083712676316724
23559900 14 17676491674708419527
2748010 2 17766521744090498344
3060560 45 18339358699057665404
3091708 16 9142820178690113588
31174 14 18335715965611254515
35225 105 17114395186537790089
3729539 64 18047223940357988940
3797600 57 17413889943800660619
474 4 18199179766793087713
539174 4 17845919805987247433
576247 118 18265903449356920590
59755656 520 17620769704669920813
6442390 28 17545908360470764523
6443956 14 18338509721367007349
6786 2 17327505734236796816
7097593 13 18343310245184801491
7364860 26 18410855507515369885
81228 2 17760085112109915813
8988823 20 18338529646438088691
9709674 26 16976718206490338054

> <PUBCHEM_SHAPE_MULTIPOLES>
426.06
6.04
4.88
1.54
8.41
2.53
-0.42
-3.61
-2.52
-5.66
0.71
0.87
-0.3
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
913.111

> <PUBCHEM_SHAPE_VOLUME>
237.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$