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
$$$$