57455196
-OEChem-10012102053D
29 29 0 1 0 0 0 0 0999 V2000
2.2661 2.2584 0.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0106 -0.2682 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 1.0702 -0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 -0.9970 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -0.0526 -0.2024 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9997 -0.0508 -0.5164 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0759 1.2780 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5411 1.2822 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7197 -2.1743 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0239 -1.5659 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6830 -0.5425 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 -0.4282 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 0.1908 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5764 0.1160 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 0.0604 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 1.3113 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4290 2.1316 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 -2.8293 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6297 -2.7843 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 -1.8261 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1658 -2.1773 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1431 -0.7741 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9055 -2.2138 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6491 -0.4211 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8369 -1.6024 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4943 -0.3636 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1361 0.2584 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6584 -1.4415 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8153 0.1907 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 13 1 0 0 0 0
2 29 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
57455196
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
7
18
19
15
24
2
20
8
11
21
17
9
16
10
14
13
6
22
5
3
4
12
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
11 0.06
13 0.66
2 -0.65
29 0.5
3 -0.57
6 0.06
7 0.06
8 0.45
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 13 anion
3 4 9 10 hydrophobe
5 4 5 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
036CB25C00000001
> <PUBCHEM_MMFF94_ENERGY>
28.8388
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18412826910331100670
10219947 1 18272368638000249414
10608611 8 18334572443395717013
11471102 20 18413107243136719229
12326174 3 18337670815185247810
12423570 1 17333953326594208434
12654215 9 18337099073407449924
12932764 1 18259983760742351663
13380536 305 18343309197033264220
14325111 11 18339924942997626049
14993402 34 18272375261145651726
15219456 202 18334290985403579709
15775835 57 18268434705496837205
16945 1 18270976669158943214
17844478 74 18114191834719625057
17990270 104 18268994180943054863
18186145 218 18272939361717953948
20201158 50 18410294666570225935
20511035 2 18119258495837561406
20645477 70 18412258433398373695
21501502 16 18124591152875510742
21524375 3 18122339348529676176
23402655 69 18340195298895000989
23419403 2 15797583407936272634
23557571 272 16732980904275592351
241688 4 17549553911510693114
2748010 2 18196380431600315942
3060560 45 18272929392956370767
5084963 1 18114190769140246940
528886 8 18202282511176207262
53812653 166 18259987075992861266
63268167 104 18270969045460312632
68250623 7 18124592243860799750
81228 2 17116631043327311979
> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
4.92
1.95
0.96
3.91
0.12
-0.07
0.66
0.06
-1.16
0.09
-0.02
-0.36
0.27
> <PUBCHEM_SHAPE_SELFOVERLAP>
504.357
> <PUBCHEM_SHAPE_VOLUME>
149.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$