129265264
-OEChem-12282221303D
27 29 0 0 0 0 0 0 0999 V2000
0.0333 1.1440 0.2446 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 0.8309 0.1864 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 0.3646 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6787 -0.9569 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 -0.9513 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 0.3676 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0388 2.5800 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4480 0.7280 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6579 -1.9639 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7574 -1.9215 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2850 3.3225 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3988 -0.2881 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0120 -1.6143 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0835 -1.4965 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 -0.1451 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 2.8187 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0207 2.8846 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7612 1.7568 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3721 -3.0027 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5184 -2.9712 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4418 3.0825 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2559 4.4031 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 3.0684 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4560 -0.0384 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7691 -2.3878 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8951 -2.2091 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3724 0.2052 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 9 2 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 14 2 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
129265264
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.05
10 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.16
18 0.15
19 0.15
2 -0.57
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.15
6 0.11
7 0.26
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 acceptor
5 1 3 4 5 6 rings
6 2 5 6 10 14 15 rings
6 3 4 8 9 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <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>
1
> <PUBCHEM_CONFORMER_ID>
07B46E7000000001
> <PUBCHEM_MMFF94_ENERGY>
30.0897
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.573
> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18195527223214221739
11132069 177 18343014471919116586
11206711 2 18122911919299258292
12032990 46 18411987961437116403
12382932 28 18413669101857263146
13132413 78 18340491165616134261
13140716 1 18411982425192539331
14648413 74 18047189932289512393
15490181 8 17472691911014954922
16945 1 18194681467013182458
17990270 104 18266175230576691531
193761 8 17474390175686410539
19591789 44 16181029042900921178
19868273 325 18409730659738228215
20510252 161 18127126373180629480
20559304 39 18194687192257095177
20588541 1 18413389821545316115
20645477 70 17904188584275111015
21029758 27 18335434486065009933
21267235 1 18340497719662615023
21501502 16 18195815072339092138
21524375 3 17106788232468402472
221490 88 18048316940520158363
2334 1 18411982502507172994
23402539 116 18271795779678517847
23419403 2 14683482484962475847
23463225 33 18411419514062504834
23552423 10 18051130599196240495
23559900 14 18198337361062548426
2748010 2 18413105073808995582
3071541 158 18263359347027941653
34934 24 18411408514519410531
352729 6 17546725954582001120
427121 178 15549707256339703291
528886 8 18413384345562571962
6992083 37 18270977768886836177
7364860 26 18053102010422720081
81228 2 18265061240603565896
8809292 202 18335708229921870082
90316 7 18262500521130579640
> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
4.82
2.97
0.69
0.43
2.39
-0.04
-2.4
0.06
-0.32
-0.52
-0.03
0.19
0.07
> <PUBCHEM_SHAPE_SELFOVERLAP>
666.683
> <PUBCHEM_SHAPE_VOLUME>
159.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$