21895630
  -OEChem-10012103393D

 40 39  0     0  0  0  0  0  0999 V2000
   -1.4136   -1.8894    1.2261 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1144   -2.7406   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    1.5186   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    2.0901    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081    2.7977   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    0.3638    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    1.7851   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    2.2046   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    2.5959    1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    0.5677   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -0.8617    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -1.8435   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825    0.8453    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -0.7015   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -1.7944   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169   -3.0459   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -1.8917    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    1.1968   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    2.3274    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    3.2537    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    3.6158   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    0.6674    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589    0.1227    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    2.2936   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820    1.4633   -2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    1.8424   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442    1.7677    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    3.0626    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    3.3644    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -0.9394    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    0.0470    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    1.7445    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    1.0143    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324   -0.8931   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714   -2.6336   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949   -0.8781   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -1.8814   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -2.9898   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -3.9633   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -3.1314    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  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
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21895630

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
34
20
14
25
13
33
5
29
24
44
15
35
39
8
43
17
32
10
31
42
16
12
30
3
36
9
40
22
45
46
11
23
26
38
6
19
21
37
4
41
28
27
1
7
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.9
10 -0.28
11 -0.29
12 -0.28
13 0.14
14 -0.4
15 0.14
16 0.14
17 1.05
2 -0.9
26 0.15
3 0.14
30 0.15
34 0.15
4 -0.28
5 0.14
6 0.14
7 0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
014E19CE00000002

> <PUBCHEM_MMFF94_ENERGY>
22.2315

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.687

> <PUBCHEM_SHAPE_FINGERPRINT>
12054548 360 18339656563761466102
12553582 1 18125443003867400886
14178342 30 18341888636278898448
1420 336 18049435946492346306
14251705 54 18337672052088323735
14251740 79 17260203094672778502
14251745 187 18337661001437982912
14251757 17 17900784337392992831
14251757 5 17691708687793531270
15415430 2 17837491851944816710
19766037 51 18197226858159450396
19930381 70 17834951971795685751
20645477 70 17105640849799699247
20905425 154 18335972164451999682
2748010 2 18336537334655534732
44154327 71 17614845544619596951
568465 68 18057581335216914808
598444 67 18120377545108251077
8809292 202 18194397784697549406

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.3
4.16
1.27
1.8
0.86
-0.15
2.24
0.67
-0.65
-0.02
-0.12
-0.4
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.107

> <PUBCHEM_SHAPE_VOLUME>
207.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$