21289747
  -OEChem-10241503043D

 44 43  0     0  0  0  0  0  0999 V2000
   -2.6101   -1.5762   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -0.5374   -2.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858    0.3044    0.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    1.5573   -1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -0.3512    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    0.5617    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -1.6218    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    0.5318   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    2.0138    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -2.8590    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    1.1537    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -0.8217   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115    2.8214    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    1.9791   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -4.0381    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -2.4554   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658    2.0388    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164    1.2986   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    0.0602    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    0.6241    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -1.9702    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -1.3405    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559    1.3452   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -0.0272   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    2.5778    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -3.2202   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    1.7554    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    0.3562    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    2.8729    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    3.8470    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067    2.3641    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    1.7392   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    2.9692   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    1.2801   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -4.8980    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   -4.3542    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -3.7712    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.9427   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -3.3469   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -1.8476    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    2.8617   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    2.4932    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -1.8577   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -0.1732   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 43  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 44  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21289747

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
25
15
21
10
12
34
18
24
31
26
11
8
7
32
36
22
5
38
33
35
2
13
4
16
37
30
20
9
19
27
28
6
14
1
29
17
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
12 0.66
17 0.06
18 0.66
2 -0.57
3 -0.65
4 -0.57
43 0.5
44 0.5
5 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0144DB1300000003

> <PUBCHEM_MMFF94_ENERGY>
44.4184

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.267

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17694531172458822593
10756046 5 18198604572019891783
10756046 70 17695893450459223061
10764073 3 17120360870384841218
107951 10 18122940639982891774
12173636 292 18336553836189313996
12592029 89 18267317434232274257
12788726 201 18198347461976185704
13132413 78 17041207835612549961
13134695 92 17325769180470259957
13140716 1 18338797797776913594
13294875 104 17914879968601790088
14181834 199 17623819380568044881
14817 1 17835562492516415511
14943834 7 18126824050643738231
16945 1 17988351659135993669
18785283 64 17971775284296703128
20473742 2 17830724358055385461
20510252 161 18196361739829200153
20645476 183 18263383497882442804
20671657 1 18126842703275404265
21524375 3 18271813371780679329
21665056 4 18408888464260074490
22907989 373 17975428124001374988
23419403 2 17048582475143274795
23557571 272 17616249630059549720
589210 1 18268698434064410563
81228 2 17982724470226082225
9925002 15 17338392784989992101

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
5
4.19
1.49
0.13
2.72
-0.48
-4.65
0.08
-2.68
0.94
0.52
0.18
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.859

> <PUBCHEM_SHAPE_VOLUME>
212.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
