588765
-OEChem-12282221253D
26 27 0 0 0 0 0 0 0999 V2000
0.9418 -1.8933 -0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 0.1409 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 -0.5495 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 0.1700 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8914 0.5409 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5155 -0.5604 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4064 1.5678 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2173 1.2121 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 -1.9526 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7286 0.1288 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1988 -2.5592 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6196 2.2361 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7781 1.5183 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7628 -0.5569 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 0.9927 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 1.2243 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -0.3452 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 2.1765 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8676 0.5419 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0624 2.1235 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7376 1.4858 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3079 -2.5559 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6457 -0.4113 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0946 -3.6360 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 3.3174 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7221 2.0403 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 11 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 2 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
588765
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 0.16
12 -0.15
13 -0.15
18 0.15
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.17
7 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
6 1 3 4 6 9 11 rings
6 4 6 7 10 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
0008FBDD00000002
> <PUBCHEM_MMFF94_ENERGY>
32.6576
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324
> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411139159993150176
12382932 28 18410015446129495057
13024252 1 14273720872262574071
13140716 1 18049451636413852915
13380535 76 18411133606531767270
14420673 8 18192419785487896658
14614273 12 18261104141315681893
14648413 74 17688873034108448737
15669948 3 18265048205825968278
15775835 57 18409166610700635776
16945 1 18336558186943296399
17846911 113 18411695491349272888
193761 8 18265617572207802935
20510252 161 18342461486242264880
20871998 184 18270124654758115126
21501502 16 18340760429969004779
21524375 3 18342730780776139222
21650355 55 17905033000372163322
2334 1 17761782066847559365
23388829 49 16687094211680933620
23402539 116 18198613522605525655
23552423 10 17830182311776189927
23559900 14 18271259240243748230
257057 1 17404292396521376294
2748010 2 18191600652822864191
305870 269 18263358092928892746
3071541 12 17908426857395544638
3071541 236 18188204398543177531
43471831 8 18334293145593048074
5255222 1 17469331331160767109
53812653 166 18342739598259751553
5706482 22 18339066138527497834
6333449 129 18412260670358896820
7097593 13 18115846578508102418
7364860 26 17909266884216050478
81228 2 18266466601052622010
90316 7 17969202551948161892
> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
4.89
2.59
0.72
4.85
0.85
0
-2.77
-0.87
-1.08
0
0.16
-0.03
0.26
> <PUBCHEM_SHAPE_SELFOVERLAP>
561.627
> <PUBCHEM_SHAPE_VOLUME>
146.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$