12596583
-OEChem-12282222203D
24 26 0 0 0 0 0 0 0999 V2000
0.4831 1.7142 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9220 1.6702 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 -0.3047 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9485 -0.4721 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7203 1.0628 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5829 -1.1627 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8055 -1.5922 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8517 -0.5869 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9005 1.0159 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9553 0.7969 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 -1.3955 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7280 -0.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0716 -1.4405 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5965 2.7183 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4536 -2.2408 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 -2.6009 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3201 2.0164 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9322 1.2748 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 -2.2564 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8071 0.0203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4074 -1.6161 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8782 -2.4084 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8845 -0.9655 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 6 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 8 2 0 0 0 0
5 10 2 0 0 0 0
7 9 2 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12596583
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.03
10 -0.15
11 0.16
12 -0.15
13 -0.15
14 0.14
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
5 -0.15
6 0.11
7 -0.15
8 -0.15
9 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 acceptor
5 1 3 4 5 6 rings
6 2 3 6 7 9 11 rings
6 4 5 8 10 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <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>
00C0356700000001
> <PUBCHEM_MMFF94_ENERGY>
30.5131
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.647
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410851040760249736
10618630 7 18409450310333190439
10967382 1 18266741479043643620
11132069 177 18411131407671951192
11471102 20 18409725205303913711
11543360 7 15575003921843956499
11769659 78 18409444765271967914
11806522 49 18337106877463116967
12032990 46 18411985749634200670
12932764 1 17417801868210652684
13221675 6 18411981381515356079
13296908 3 18411982429582308846
14115302 16 17676777577332474231
14144814 61 18411699872199869714
14252887 29 18059869384195803766
14325111 11 18410856546908050368
14576447 43 17984408913740154815
14790565 3 15739117341623768845
15196674 1 18410575080389236614
15219456 202 18412260623124702140
15442244 35 18194683661831044194
15536298 74 18343019991289493906
16945 1 18338517567950458020
18186145 218 17821727204396807670
19422 9 18410860944838348050
200 152 18131340934821018935
20201158 50 18335702758043506794
20510252 161 18273497853437228673
20645477 70 18411976953836974151
20871998 184 18202562852397499247
20871998 22 18271536303160566718
21267235 1 18410865364375961630
21501502 16 18410579457029606480
21501925 9 18409720773013747786
221490 88 18408612478267775514
2334 1 18410573967982137958
23402539 116 18410564102479429423
23402655 69 18411131420820655869
23463225 33 18409730638542999126
23552423 10 18260832587517985926
23559900 14 18196646294867200026
2748010 2 18339077099120422452
2871803 45 18334570257056890199
3312278 4 18412264999680656569
5104073 3 18411418397238893216
57096353 35 18336831991013471334
7364860 26 18268992170935666800
8809292 202 18187932836388149875
9709674 26 18410298007839043510
> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
6.42
1.81
0.6
1.02
0.09
0
-1.89
0
0.15
0
-0.01
-0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
628.949
> <PUBCHEM_SHAPE_VOLUME>
146.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$