96801
-OEChem-12242200283D
32 31 0 1 0 0 0 0 0999 V2000
-0.2330 2.6031 0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2078 2.5828 -0.4493 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4276 0.4468 -1.5655 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 0.0037 0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4485 -1.1782 -0.6268 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2447 -0.3309 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1851 -1.8716 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0689 0.4716 -0.1323 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0842 -2.2693 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0298 -2.5011 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2489 1.9744 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3634 0.0294 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5615 -0.5369 0.3404 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2988 0.5762 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3502 -0.0732 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1729 0.0163 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 -2.2658 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0550 0.3178 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8891 -1.8114 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1274 -1.9780 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1764 -3.3560 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2292 -3.5700 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0738 -2.4441 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9270 -2.0590 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2780 -0.2207 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2240 -1.2943 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 1.0554 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6387 1.3581 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1721 0.1874 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2554 -1.5689 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8235 -0.4800 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3755 3.5724 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 32 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
5 13 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
96801
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
24
27
3
29
6
14
25
28
7
21
4
15
26
10
18
22
17
16
23
12
11
13
5
19
9
8
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
11 0.66
12 0.57
13 0.33
2 -0.57
25 0.37
3 -0.57
30 0.36
31 0.36
32 0.5
4 -0.73
5 -0.99
8 0.36
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 1 2 11 anion
3 7 9 10 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
2
> <PUBCHEM_CONFORMER_ID>
00017A2100000002
> <PUBCHEM_MMFF94_ENERGY>
20.9745
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17615405857684339245
12138202 97 18268148652079565132
12500047 106 18266173925280881036
12716758 59 18339360747445569384
14817 1 12774995324579644167
16945 1 18260834803715874859
20524608 308 18268430144157127318
20645476 183 17678478379917580022
20645477 70 17257081001367551047
20711985 344 18195839381616604383
20871998 184 18342183249750139895
21524375 3 17905606601543772093
232386 152 18263931097311213150
23402539 116 18270666589905828365
23419403 2 17397495099758672988
23557571 272 18272096015215016308
23559900 14 18341605963812913610
257057 1 18196925793626042263
305870 269 17400929596010821120
6338986 31 18197490946908352975
81228 2 18410015446398630857
> <PUBCHEM_SHAPE_MULTIPOLES>
260.54
4.65
2.96
1.13
3.59
1.36
-0.16
-2.04
0.14
-2.25
0.15
0.18
-0.34
0.28
> <PUBCHEM_SHAPE_SELFOVERLAP>
495.659
> <PUBCHEM_SHAPE_VOLUME>
160.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$