89366
-OEChem-09042100483D
28 29 0 1 0 0 0 0 0999 V2000
3.5306 1.0679 0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 1.9757 0.3597 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 -1.8078 0.4112 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5738 0.4883 -1.9455 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1227 0.1986 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2741 -0.6455 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 -0.2547 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2224 -0.9720 -0.0419 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9263 0.8801 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0939 1.5740 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7160 -1.5252 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2470 0.8073 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8561 0.2903 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0359 -1.6133 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7878 -0.4636 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9118 -1.5829 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8359 -0.1393 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6730 -1.5093 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8418 2.3045 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4462 2.9373 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1436 -2.4316 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8331 1.7017 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9685 -2.6810 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 -1.3525 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4781 -2.5907 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8111 -0.5552 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0055 -0.1544 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 1.3003 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 13 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 12 2 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
89366
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
54
38
13
36
51
42
10
45
44
27
53
49
47
6
50
37
7
40
34
52
48
17
22
4
14
35
32
41
39
23
19
43
15
18
30
33
20
2
26
25
1
24
12
46
3
9
8
16
28
31
29
11
21
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.3
11 -0.15
12 -0.15
13 0.57
14 -0.15
15 -0.15
19 0.15
2 0.03
20 0.27
21 0.15
22 0.15
23 0.36
24 0.36
25 0.15
26 0.15
27 0.37
28 0.37
3 -0.99
4 -0.8
5 -0.18
6 0.18
8 0.33
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
1 4 donor
5 2 5 7 9 10 rings
6 7 9 11 12 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <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>
2
> <PUBCHEM_CONFORMER_ID>
00015D1600000005
> <PUBCHEM_MMFF94_ENERGY>
23.1836
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.688
> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18271536371953701637
12202030 40 16629974213498781054
13296908 3 18131631209589678283
13571099 52 13767922455116033960
14115302 16 18335416833549151695
14250199 8 17822021886640443020
16945 1 18262809586760655345
18186145 218 17167860837766540963
18619055 16 18409443670044809915
20279233 1 16128364948359614566
20281475 54 18272930531486752507
20523700 14 18409444812643273807
20645476 183 17894905179736169779
20871999 31 18410003365077561967
22213442 358 18199464548820815161
23402539 116 18410846694696003188
23557571 272 17846495877535497120
23559900 14 18271233920968679530
23598291 2 18043534898025480938
2748010 2 17255113974821762691
3082319 5 18334859406976394614
474 4 17022908998846524956
5262128 65 17985020130514865228
7364860 26 17771336767180164825
8030462 33 18262532428611003950
81228 2 16915672366895229776
84936 31 16414344757585727808
> <PUBCHEM_SHAPE_MULTIPOLES>
287.88
6.3
1.81
1.07
0.77
0.01
0.3
1.25
1.78
-0.22
-0.22
0.66
-0.1
-0.45
> <PUBCHEM_SHAPE_SELFOVERLAP>
619.45
> <PUBCHEM_SHAPE_VOLUME>
159.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$