23011
-OEChem-10061921393D
25 27 0 0 0 0 0 0 0999 V2000
-0.0073 1.4609 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4095 -0.7297 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 0.5314 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0079 -0.5318 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2363 0.8444 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 0.7124 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2411 -1.8692 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 -1.3999 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 1.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1965 -0.4314 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6309 -1.7042 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0337 2.0608 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4114 -0.8607 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6069 0.5183 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1253 2.4625 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 -2.8685 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9838 -2.4777 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6744 2.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2801 -0.3364 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2743 -2.5800 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7006 2.1619 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6198 2.1967 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 2.8736 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2701 -1.5267 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6181 0.9171 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 15 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 2 0 0 0 0
3 6 2 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 10 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 11 2 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
23011
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.03
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
24 0.15
25 0.15
3 -0.15
5 -0.15
6 -0.14
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
5 1 2 3 4 5 rings
6 2 3 6 7 10 11 rings
6 4 5 8 9 13 14 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>
1
> <PUBCHEM_CONFORMER_ID>
000059E300000001
> <PUBCHEM_MMFF94_ENERGY>
31.0808
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.551
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409163290416797461
10967382 1 18338517567934581796
10980938 120 18412545435459780906
11132069 177 18410847780753088480
11471102 20 18410288082079289255
11769659 78 18411131411914346191
12032990 46 18410862031533899055
12251169 10 18339641144301112138
12932764 1 17458902635143519049
13140716 1 18410293579626885378
13296908 3 18408044009159916627
13380535 21 18410865373060393555
13380535 76 18336262457033557306
13897977 150 18410571811914051037
14144814 61 18411138013363268435
14325111 11 18410856572609295365
14576447 43 17841416331505311959
14790565 3 15533921336298600558
15196674 1 18410856572561660199
15219456 202 18409165515214813153
15442244 35 18195809565832283626
15536298 74 18343021095032765982
15775835 57 18272092754817568644
16945 1 18266459797871572998
17844478 74 17968385563252701325
17990270 104 18340207375884165902
18186145 218 18409450254234852133
193761 8 14880032922852175556
19591789 44 15811736785644599887
200 152 18131338709975173119
20201158 50 18410010996601690771
20645477 70 18413103940359765839
21267235 1 18411428301560493103
21501502 16 18411981347329450619
21501925 9 18337942429117377146
221490 88 18409176519063924634
22854114 111 18409730672844812592
2334 1 18410575127628582626
23402655 69 18341603786080027901
23463225 33 18409448063901718814
23552423 10 18334858303080096238
23559900 14 18341044104449116378
2748010 2 18410012147631528382
3312278 4 18412267267681728299
335352 9 18050286972760617911
5104073 3 18410294713893877955
528886 8 18411132532858508666
53812653 166 18200027472951997336
57096353 35 18340485693948722551
581208 293 18340199782281350514
69090 78 18341044143214429455
7364860 26 18342458127968060270
8809292 202 18260836989965485851
9709674 26 18411141333268103767
> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
5.9
2.04
0.61
1.43
0.06
0
0.45
0
-0.97
0
0
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
639.249
> <PUBCHEM_SHAPE_VOLUME>
151.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$