21459061
  -OEChem-04262404403D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.8634   -1.3587   -1.6407 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906   -1.5554    0.4765 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7918    0.2869   -0.5644 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    2.5587    1.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    1.6816   -1.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415   -0.8921   -0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -3.4381    1.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    0.9492    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    0.8865    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    1.5148    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -0.1087   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    0.2246   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    1.1449    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -0.3044   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016    0.6160    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889    1.5871   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035   -0.4157    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753    0.9854   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -1.0174    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -0.3169   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -0.6742   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -2.3543    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    0.0675   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    1.7019    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -0.8637   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    0.7725    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    2.6020   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -0.9596    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    2.5633   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265   -1.7943   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6 20  1  0  0  0  0
  6 30  1  0  0  0  0
  7 22  3  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21459061

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 0.4
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.07
2 -0.34
20 0.08
21 1.16
22 0.48
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.34
30 0.45
4 -0.57
5 -0.53
6 -0.53
7 -0.56
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
6 8 11 12 13 14 15 rings
6 9 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0147707500000001

> <PUBCHEM_MMFF94_ENERGY>
56.8719

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13623535640455119335
10693767 8 18338527318655901118
11069576 57 18337104571456556718
11545043 162 15267072401713763497
11578080 2 18197476469012143456
11796584 16 18202285805758872127
12107183 9 17832990442782753777
12236239 1 18343026566826655220
12553582 1 17917703604397177654
12616999 72 18259982712569851928
12788726 201 17988372498275259273
13009979 54 18055351341200007146
13167823 11 18342460348286888725
13533116 47 18409165515668708435
13675066 3 14261354656727501633
13911987 19 17751947915149518116
13968360 50 18040718104465650190
14251764 75 9654418579782511754
14576447 43 18409451354405888746
15183329 4 18201435845127936029
15188451 53 15267050485376568629
15342816 4 18272938210882970532
15375462 189 18342464720516318496
15537594 2 18271249416904936055
16752209 62 17775002358626842121
17349148 13 17060337448840988013
17804303 29 16988566805457014657
18222031 100 17489582381440398597
200 152 18409451379511119312
20281475 54 18338796719360554297
20369508 70 18059568126531110585
20645477 70 17894909616168062370
20715895 44 8861853146936156491
21054139 6 18338799026396269606
21065201 7 16630255696780719432
21267235 1 18059867167928959822
22646028 28 18272651229441408843
22950370 63 18271813427614630401
235170 7 17385999589773507215
23559900 14 18263640817915497801
23596394 208 17530676585141010266
23598288 3 17913482437893820940
239999 70 17774725367796649924
3004659 81 18409446947421387374
314194 84 18412544331854094347
33382 64 18262244425595617051
3411729 13 16915925452644633152
3472631 163 13407085820145339678
34797466 226 16588310518530447951
351380 3 18060140963873605271
46194498 28 17096091427844933295
465052 167 17917155017394792383
5104073 3 17059777857726189187
5281201 14 17530962441105481212
59682541 52 18262216877791223903
7164475 11 18262798441727230172
7970288 3 17846779624128258967
960060 61 18334853935298803525
9841814 1 17632570586950632272

> <PUBCHEM_SHAPE_MULTIPOLES>
408.34
11.67
2.38
1.35
8.12
1.21
-0.08
5.24
-3.75
-2.72
0.83
-0.01
-0.18
-2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.675

> <PUBCHEM_SHAPE_VOLUME>
221.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$