75250012
-OEChem-03252311173D
41 43 0 1 0 0 0 0 0999 V2000
-0.8011 0.7700 -2.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 0.0156 0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0188 0.2457 -0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3674 -1.1447 -0.3376 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9836 1.3037 0.5496 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3697 0.9052 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5083 -0.1251 0.0538 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7423 1.3000 -1.1739 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1954 -1.2014 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 1.8808 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1059 -2.0329 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5139 -1.4536 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8316 0.0327 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 2.3241 1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4125 0.9112 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 -1.2715 -1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7204 -2.4599 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 -1.5055 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 0.2399 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9266 1.7940 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9089 -0.3189 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 2.1065 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3949 1.6541 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5558 2.9742 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6276 -2.0093 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1399 -3.0784 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2605 -2.1349 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7616 -1.3210 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 3.2168 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6432 2.6468 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 1.9006 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1285 1.1019 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4499 0.5592 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3880 1.8611 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4364 -0.4289 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8513 -1.2653 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4280 -2.1885 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 -2.5636 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5297 -2.4152 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2674 -3.3731 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5460 1.4789 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 41 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
75250012
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
6
4
2
5
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
13 0.45
2 -0.57
41 0.4
5 0.06
8 0.28
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
3 9 16 17 hydrophobe
5 3 4 7 11 12 rings
8 3 4 5 6 8 9 10 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
047C395C00000001
> <PUBCHEM_MMFF94_ENERGY>
74.5422
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.516
> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18269843171296750560
10948715 1 17986671682419999488
12138202 97 17388791150959175254
12326174 3 16700085804856918725
12382932 28 18342458140304472882
12423570 1 17250865410099441600
12716301 132 17387952228067213693
13027679 85 18195804072822365162
13132413 78 17838638664211493097
13140716 1 18267582583879731824
13172582 1 18113339717260180617
141345 1 15800108964564870982
144361 1 17973193843174653814
14761567 1 17181080029859882383
14817 1 16830385856952512644
15852999 172 17903599155446636073
15881359 60 17327413379486342382
16945 1 18261968370313368683
20511035 2 18124594438377695218
20588541 1 18409449154844634562
21501502 16 18337394966863355011
2334 1 17978228584137922202
23419403 2 18120063144669435316
23493267 7 15865490320220849141
23559900 14 17689708663700738026
2748010 2 18192432098050727507
430814 3 16019456457697037149
53812653 166 18410579474278041195
7364860 26 18059587922024483953
> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
3.61
2.5
1.56
1.67
0.28
-0.82
0.23
1
-0.88
0.48
-0.22
-0.41
0.68
> <PUBCHEM_SHAPE_SELFOVERLAP>
726.882
> <PUBCHEM_SHAPE_VOLUME>
188.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$