60613
  -OEChem-06042102353D

 32 32  0     1  0  0  0  0  0999 V2000
    2.9703   -1.5983   -0.2593 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    0.3086    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    3.9351   -0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694   -1.4919    1.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964   -1.7917   -0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -2.6384   -0.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -0.6258    1.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085    0.8428    0.2651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -1.2517    0.6489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -1.8878   -0.6399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    1.6147   -0.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4793    1.8321    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    2.6326    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    0.0676   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    1.1221   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -0.3593    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611    0.2766   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -0.9873   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    1.6802   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    1.7565    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    2.8370    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    2.5165   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    2.5993    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.1664   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    0.6823   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    2.0644   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    0.4755   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    4.5644    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -2.3062    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -2.6605   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -1.7117   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   -2.7634   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  7 16  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  2  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60613

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
6
7
12
10
9
8
5
2
4
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.24
10 -0.85
11 0.28
12 0.3
13 0.28
14 0.28
15 -0.04
16 0.84
17 -0.14
18 0.49
2 -0.56
26 0.15
27 0.15
28 0.4
29 0.5
3 -0.68
30 0.5
31 0.4
32 0.4
4 -0.77
5 -0.77
6 -0.7
7 -0.57
8 -0.47
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000ECC500000003

> <PUBCHEM_MMFF94_ENERGY>
13.1251

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.907

> <PUBCHEM_SHAPE_FINGERPRINT>
12363563 72 18339366266716129470
12553582 1 18266189344002464082
12788726 201 17902516982792134584
15852999 172 17754731955188021937
17834072 14 18339911641557692058
18186145 218 17749379395677499333
20645477 70 18265326386510197375
20671657 53 18341335517631652622
21452121 199 18341599451830369633
22802520 49 18114465660201326065
23114952 82 18187646971965496829
23419403 2 17680950164194248196
23526113 38 18187365453975302880
23532345 88 18340479088236435989
23559900 14 18339068367510373513
257057 1 18338232644447538936
27216 239 9727047846904316503
2748010 2 17469344967761072600
33824 294 18123469642061247645
5262128 65 18411706469243158569
6338986 31 18339640023525566376
7364860 26 18339079410034756880
81228 2 17905050257572175912
9709674 26 18262797496707265819

> <PUBCHEM_SHAPE_MULTIPOLES>
324.12
7.06
3.31
1.16
0.92
2.24
-0.33
-5.43
1.96
-2.68
0.33
0.12
-0.33
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.57

> <PUBCHEM_SHAPE_VOLUME>
193.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
