67070
  -OEChem-10101916133D

 32 33  0     0  0  0  0  0  0999 V2000
    2.1864    2.0168   -0.3035 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    2.6900    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530    2.2800   -0.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    2.4179   -1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.5076    0.4330 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178   -2.6972   -0.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024   -0.5575   -0.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -0.2806    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    0.2925   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -0.5092   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268    0.2394    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -1.6598    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -1.8862    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -2.4615    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    0.9056    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -0.6917   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339   -0.2904   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    0.6406    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   -0.9565   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    1.4385    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -0.0817   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -2.1351    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -3.5326    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021    1.6327    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -1.2081   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884    1.1663    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -1.6803   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -2.2815   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509   -3.6957    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    2.4276    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028   -0.0759    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843   -1.2335   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67070

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
4
3
7
9
2
10
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.49
10 -0.15
11 0.1
12 -0.15
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 0.1
18 -0.15
19 -0.15
2 -0.68
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.65
30 0.5
31 0.4
32 0.4
4 -0.65
5 -0.6
6 -0.9
7 -0.9
8 0.1
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
4 1 2 3 4 anion
6 11 15 16 17 18 19 rings
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000105FE00000001

> <PUBCHEM_MMFF94_ENERGY>
79.3873

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.951

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17458350689186798539
10989021 7 18337389348777125800
11471102 20 18334858311670063306
11578080 2 17986083271953754193
12236239 1 18202565051415551179
12553582 1 18191863418711673482
12730499 353 18264216983308812835
12916754 54 18410009923561161967
13009979 54 17916313744469567386
13533116 47 18413107290797993363
13862211 1 18263081012216176010
14251717 144 18408884044475118978
15442244 35 18268996396987976057
15536298 74 18342738528664928712
1813 80 18197507225024426110
18186145 218 17967527970016123995
18222031 100 18339638915603923914
19422 9 18272371966816162115
200 152 18342452613314701635
20559304 39 18272368667864482624
20612939 158 18407763637873535780
20645477 70 18333728031155035127
20671657 1 18342175600239123946
21267235 1 18342183215396091879
21634736 98 18341610442710007518
221490 88 18335148621373877347
2255824 54 18409732863352103502
22854114 111 18410015459204482689
23402539 116 18194398888562608426
23558518 356 17682115818112888106
23559900 14 18335416885479097699
23598291 2 18271253724540563657
2748010 2 17974304401927884930
3060560 45 18408888472918704478
312423 11 18272381858204713003
3286 77 18334295331625503983
42630746 31 18410853291581120970
474 4 18189899888533748261
5104073 3 18272092699726871179
5281201 14 18186798063426643725
67856867 119 18271234019072347912
6992083 37 17912097048557401329
7364860 26 18413668028347287720
7471813 234 18201710717695297521
8272917 22 18408889550791887389
84936 182 18200876304613826048
9709674 26 18261678176917622483
9971528 1 18341889650355078770
9981440 41 17764577016884348264

> <PUBCHEM_SHAPE_MULTIPOLES>
362.31
9.02
2.83
0.95
9.47
0.62
0
-2.24
0.94
-4.39
0.03
0.29
0.29
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
765.999

> <PUBCHEM_SHAPE_VOLUME>
203.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$