44269442
-OEChem-12282221483D
27 29 0 0 0 0 0 0 0999 V2000
-0.2427 -1.4020 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5386 0.2537 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7929 0.7596 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9462 -0.7108 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3088 -0.5359 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2632 -1.1848 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6746 -0.7874 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 1.5840 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 -0.2392 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6927 1.8370 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0123 1.1251 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0425 1.5116 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2569 -2.1586 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7119 -0.7017 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3193 -2.4098 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4706 -2.2502 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4879 2.6514 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3612 2.8689 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 1.8534 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7932 2.2962 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9362 -2.7065 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3510 -2.1227 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9330 -2.7084 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0773 -0.7896 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8122 -1.6752 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3552 -0.0012 -0.5431 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 16 1 0 0 0 0
2 8 2 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 9 1 0 0 0 0
4 6 2 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
7 10 2 0 0 0 0
7 17 1 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 19 1 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
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
44269442
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.03
10 -0.14
11 -0.15
12 -0.15
13 0.16
14 0.14
15 0.14
16 0.27
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
5 -0.15
6 -0.15
7 -0.15
8 0.17
9 -0.15
> <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 4 6 8 11 13 rings
6 3 5 7 9 10 12 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>
2
> <PUBCHEM_CONFORMER_ID>
02A37F8200000001
> <PUBCHEM_MMFF94_ENERGY>
32.8807
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.632
> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410566271517171418
10608611 8 18411978070196031488
10616163 171 18411702088387793799
10922523 26 18273497857869157494
10967382 1 18338797793102176583
11132069 177 18411132519999974016
11769659 78 18409444821122347498
12032990 46 18338239374334224683
12251169 10 18410578353412915537
12932764 1 17458335312792162060
13140716 1 18411985779762386049
13288520 33 18340491076139044318
13380535 76 18340485560905144559
13675066 3 18131908265535625890
14144814 61 18410011022487279360
14325111 11 18410574002442369440
14790565 3 15534203910844928788
14965852 173 18410573980877595867
15196674 1 18410855490525404644
15219456 202 18343016726829733352
15442244 35 18194118521497068938
15536298 74 18342175596466584408
16945 1 18338797789018316293
17802600 8 18411412908307877536
17804303 29 18412548708367389164
18186145 218 18040427806734557094
18522853 276 18341610404355585920
19422 9 18334580165556569348
200 152 17989197153586842061
20510252 161 18271527588708651721
20871998 184 18201722881543781455
21267235 1 18410302414464640883
21501502 16 18409452517698558156
221490 88 18337115678093621722
2334 1 18338517555213353133
23402539 116 18340759390555128014
23402655 69 18197765619168693373
23463225 33 18408040689255548876
23559900 14 18270960121262043814
2748010 2 18411415150386236253
2871803 45 18263072361850971543
3312278 4 18412546487563225251
335352 9 18338517417621347829
474 4 16807303634038057364
5104073 3 18411699906833909016
528886 8 18339073800733329576
53812653 166 18341326704580437296
54173680 148 18192434284157881019
57096353 35 18264491861046984596
6333449 129 18411698764435871925
69090 78 18341608192521041117
7364860 26 18124595288855637870
8809292 202 18334298690395554379
9709674 26 18411705395739348094
> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
7.02
1.98
0.61
3.12
0.01
0
1.31
0
-1.19
0
0.02
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
670.441
> <PUBCHEM_SHAPE_VOLUME>
161
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$