121896
  -OEChem-09042102253D

 28 30  0     1  0  0  0  0  0999 V2000
    3.0860    0.0396    0.3294 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2802    1.6069   -0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -0.5331   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    0.7645   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -1.6794    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    1.1702   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   -1.2224   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -0.4842    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    0.8690   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923    0.3589    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -1.4547    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    1.2941   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -1.0415    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    0.3120    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -2.0938    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -2.4729   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    1.4843   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    2.0232    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -2.0241   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771   -1.0982   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    2.6162   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072    0.5013   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -0.4410    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    1.2716    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -2.5137    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    2.3475   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354   -1.7865    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183    0.6105    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121896

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.81
10 0.27
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 0.03
21 0.27
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.18
4 -0.33
5 0.18
6 0.45
7 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 cation
1 2 donor
5 2 3 4 8 9 rings
6 1 3 4 5 6 7 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0001DC2800000002

> <PUBCHEM_MMFF94_ENERGY>
28.6392

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411133619443283209
10967382 1 18410575071825844695
11132069 177 18410570691075104528
11471102 20 18411132511309676271
11806522 49 18338794636602206319
12032990 46 18410862065846054223
12382932 28 18412825759242857587
13214271 11 18412821408467399462
13221675 6 18410856559661051023
13296908 3 18341616983849935431
13380535 76 18409729560258664715
14144814 61 18410575054782982787
14325111 11 18410856551060540900
15196674 1 18410856533949308454
15219456 202 18342178829991369983
15442244 35 18123189004687614346
15536298 74 18343303626540062334
16945 1 18337112263341413725
18186145 218 18114744836995974039
18522853 276 18412826893362247417
19591789 44 15739679195806765189
200 152 18059847385910890309
20201158 50 18409730655480411579
20510252 161 18200877266723183185
20645477 70 18200309905632711575
21267235 1 18410302427360105263
21501502 16 18339078177178384107
21501925 9 18409442613472136738
23402539 116 18411127060980450927
23402655 69 18269826550380139157
23463225 33 18407477764908381548
23552423 10 18261114079854017791
23559900 14 18268708312647589846
2748010 2 18410857625029205439
3312278 4 18412265029882473785
34934 24 18409721838165637015
5104073 3 18410575054635297058
528886 8 18411131441899827250
53812653 166 18342735226056689376
6333449 129 18411979157022743231
69090 78 18342452638978984471
7364860 26 18196091259984877104
8809292 202 18187650274905941691
9709674 26 18411423920551621382

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
6.79
1.68
0.62
2.12
0.15
0.01
-0.09
-0.19
-0.2
0.04
0.03
0.02
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.015

> <PUBCHEM_SHAPE_VOLUME>
150.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$