3374481
  -OEChem-10101915023D

 30 31  0     0  0  0  0  0  0999 V2000
    4.2994    0.1844    0.0595 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    1.7702   -0.7963 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693    1.4284    1.3512 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    0.7763   -0.0404 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7869   -0.1026    0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -0.1677    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834    1.7117   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -0.9839    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035    0.9054   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -0.5736   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    0.3050    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -1.9401   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -0.1646    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -2.4101   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -1.5222   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    0.7834    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    0.2479   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730    1.3189    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792   -0.8044    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583    0.4345    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    2.3128    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    2.3627   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -1.5968    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -1.6612   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    0.4002   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926    1.6038   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    1.3646    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -2.6594   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -3.4666   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.9071   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
3374481

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
10 0.1
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 1.16
17 0.45
18 0.45
2 -0.34
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
4 -0.91
5 -0.84
6 0.5
7 0.5
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 cation
1 4 donor
1 5 cation
6 10 11 12 13 14 15 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00337D9100000001

> <PUBCHEM_MMFF94_ENERGY>
43.3447

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18341057298140009913
10608611 8 18263362495497250501
10980938 120 18341612603120319979
11031198 65 18272651229473096439
11132069 177 18259705605801669653
11471102 20 18342456993574701606
11543360 7 14548731858683942193
11615757 297 17917994953878254579
12251169 10 17894914044284398245
13214271 11 18261111889932354407
13296909 8 14851871544221440743
13380535 76 18408884044507053339
13583140 156 16878484826264501165
14026960 21 18261118533698362493
14123255 52 18342452681564602024
14289901 80 17967819361766353227
14415576 193 18409170991213784708
14897335 6 18342734122181775727
15219456 202 18335986363703680887
15309172 13 18341899614478732291
15375358 24 18113616760173481149
15775835 57 18201999941030205103
16945 1 18262797509344494798
1798214 55 18341891922076371048
18186145 218 17846219985688969952
20279233 1 18259990344980028915
204376 136 18341332287789943578
20645477 56 18268427009422078792
20645477 70 18200308793531522559
21524375 3 18341611559464703902
21639500 275 18130495362633432761
21730867 7 18408890602811117174
22854114 111 18412262800725966207
22854114 59 18410296904416842827
22943178 12 18189057508377197295
23402539 116 18059849589060476876
23402655 69 18200303313453731653
23557571 272 17676489389643380429
23559900 14 18115870706822429059
25 1 18272932717519390098
2748010 2 18335986363482200063
449060 50 18409737248898522809
458136 41 18340786887025797710
49207404 50 18334586758315629123
4921388 177 15554160471663636309
4990 188 17632588157724955062
5104073 3 18336270029461769099
6049 1 18190755132670842487
633830 44 17561093522030117568
7364860 26 18199187291592205814
77492 1 16917061102068928439
7808743 9 17977385259379599832
81228 2 17548682432581933786
81539 233 18408042896578926582
90316 7 16515398535053820885

> <PUBCHEM_SHAPE_MULTIPOLES>
297.49
7.64
2.06
0.89
2.36
0.54
0.1
-3.39
1.04
-0.86
-0.28
0.16
-0.18
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.458

> <PUBCHEM_SHAPE_VOLUME>
168.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$