158076
-OEChem-12292200153D
40 41 0 1 0 0 0 0 0999 V2000
5.6721 0.8567 -0.4973 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 -1.0905 -0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4714 -1.4370 -0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4923 -2.1151 1.0051 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4289 -3.2866 -0.7302 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 1.2635 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5508 -0.0996 0.1505 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0200 -0.0581 -0.1561 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1977 0.8897 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3290 2.0100 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7819 1.0018 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 2.1780 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 0.8803 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 -2.0996 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 -0.0233 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 1.7766 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 -3.2499 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 -0.0308 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1434 1.7689 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 0.8653 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6958 -0.4614 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 0.2483 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5336 1.9249 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3376 0.6034 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 1.4081 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 2.2582 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 2.9519 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8589 0.5768 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2683 0.3145 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3622 1.9322 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7090 2.5722 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6073 1.6572 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3291 3.0543 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9100 -1.9658 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1692 -1.7167 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 -0.7105 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1277 2.4819 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2300 -4.0760 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1180 -0.7370 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 2.4725 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 7 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 17 2 0 0 0 0
5 14 2 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
158076
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
8
5
6
2
7
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
13 -0.14
14 0.04
15 -0.15
16 -0.15
17 0.37
18 -0.15
19 -0.15
2 -0.68
20 0.18
3 0.31
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.71
40 0.15
5 -0.57
7 0.28
8 0.26
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
3 3 5 14 cation
3 4 5 17 cation
4 6 10 11 12 hydrophobe
5 3 4 5 14 17 rings
6 13 15 16 18 19 20 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
20
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
0002697C00000001
> <PUBCHEM_MMFF94_ENERGY>
55.9581
> <PUBCHEM_FEATURE_SELFOVERLAP>
38.313
> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18120104887382758329
10726558 24 18413393115816919616
107951 10 18188220870407928426
10922049 32 18408889546412614819
12173636 292 18265608964897792948
12422481 6 17618190955272067986
12500047 106 18341891952642152640
12553582 1 17113258300442570882
12592029 89 18334858268794120451
12788726 201 17976530934017055554
13257819 101 17313930936400377981
133893 2 17981057318381965315
14251751 93 18341893021513957615
15042514 8 18049729816966816979
15309172 13 18408606963376819177
15375358 24 17846500370308600156
16752209 62 18269263732863925859
18186145 218 18131062749151505824
200 152 11672067432508792704
20510252 161 18199187484912752377
20645476 183 18334856164508168714
20681677 155 18337109068650721088
20871999 31 18269836570317138468
20905425 154 17911517588791820468
21524375 3 18411134744903718563
22907989 373 17979085099569804383
23366157 5 18046068151203981259
23402539 116 18272366499154294844
23419403 2 17615179504086356146
23598291 2 17895737583152696954
25147074 1 17844241818975312729
2637199 183 18334577945111224898
26918003 58 12319738068022201916
298252 57 18408321099022263978
3091708 16 9122038296634437499
3759504 43 18261394481067967898
474 4 18336827494414794563
559249 180 18409446999572833626
58051976 100 18261674878023782932
59755656 215 18202002131669397679
6138700 20 18195812865122236134
633830 44 17988926643314095428
7364860 26 18127125269516562759
7495541 125 10951465155685564021
7832392 63 18189614016001149828
81228 2 17763166343428688995
81539 233 18336259029639053543
8272917 22 18265332798848955921
90525 40 18408321115996462688
> <PUBCHEM_SHAPE_MULTIPOLES>
392.65
8.43
3.2
1.13
3.83
3.12
-0.09
-6.24
0.95
-0.72
0.35
-0.16
-0.04
-0.5
> <PUBCHEM_SHAPE_SELFOVERLAP>
810.163
> <PUBCHEM_SHAPE_VOLUME>
228
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$