144036740
-OEChem-12282220543D
25 26 0 1 0 0 0 0 0999 V2000
-0.7825 -0.8794 -0.0057 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.5619 0.3121 0.3552 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6153 1.5319 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7204 0.8722 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5580 -0.5118 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 0.4220 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2148 -2.2233 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9697 1.4712 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 -1.3245 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0907 0.6527 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9446 -0.7366 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0225 0.4136 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8582 0.2302 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6685 2.1770 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8235 2.1253 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5966 0.5104 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3017 -2.3172 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7705 -2.9489 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9383 -2.4940 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0778 2.5469 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5851 -2.4017 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0839 1.0927 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8270 -1.3628 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8514 0.4950 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2502 0.3255 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
6 12 2 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
144036740
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.84
10 -0.15
11 -0.15
12 -0.3
16 0.15
2 0.51
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.14
4 -0.14
5 0.1
6 -0.29
7 0.37
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 12 hydrophobe
5 1 2 3 4 5 rings
6 4 5 8 9 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
0895D38400000001
> <PUBCHEM_MMFF94_ENERGY>
40.2379
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.385
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408888412678489589
10608611 8 18337951298124765769
10967382 1 18410856538175509098
11206711 2 18193000317918595348
11471102 20 18411413986539769885
12032990 46 18410300202788319219
12138202 97 18260544567095785143
12524768 44 18341621394971142014
13380535 21 18265063589839711798
13380535 76 18411979174039419870
13690532 89 18337389327555659338
13897977 150 18340202019790909432
14325111 11 18410573981247029885
14648413 74 18192993939897591216
14897335 6 18340200886040518284
14911166 2 18411426081262458726
14993402 34 18410295782950421708
15219456 202 18338239374318199187
16945 1 18411427193595749576
17844478 74 18040722446160784253
18186145 218 18338797819236107389
193761 8 17906172111265955825
20201158 50 18413109441933108430
20588541 1 18411420617789848748
20645476 183 17750252420436484174
20645477 70 18340762625335622871
21501502 16 18265048222452137967
23235685 24 18411411821665255941
2334 1 18123190374913875050
23402539 116 18342163445434255693
23402655 69 18342731893478838773
23552423 10 18189338042560618470
23559900 14 18342462586756459116
25 1 18336824191595493469
2748010 2 18196377141687022188
5084963 1 18058726888445281904
528886 8 18411976987985118080
53812653 166 18342734169531807288
63268167 104 18342176644085092465
69090 78 18411695508919441215
8809292 202 18335144210574099178
> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.23
1.82
0.66
2.29
0.6
-0.01
-0.74
-0.52
-0.13
0.15
0.08
0
0.17
> <PUBCHEM_SHAPE_SELFOVERLAP>
513.072
> <PUBCHEM_SHAPE_VOLUME>
136.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$