861
-OEChem-10181906343D
35 36 0 1 0 0 0 0 0999 V2000
0.3799 -0.6939 -3.2649 I 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 -2.5731 2.5158 I 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 3.2968 1.0794 I 0 0 0 0 0 0 0 0 0 0 0 0
1.7005 -1.8224 -0.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9021 2.1889 -0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1061 1.8834 -0.9915 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2555 2.2738 0.4571 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3828 0.6546 1.4466 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7936 -0.8287 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0725 0.6003 0.8023 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3234 -1.0955 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5550 -1.5862 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7731 -0.8430 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3717 -1.5820 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 -1.0879 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1978 -1.8311 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1084 1.6006 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5832 -0.7885 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0920 0.4278 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9379 -0.9941 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9829 1.4705 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8289 0.0486 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3514 1.2809 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3502 -1.0384 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 -1.5628 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3296 0.9312 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0115 -1.7728 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3987 -0.4601 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3927 0.0305 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0962 0.2978 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0384 0.6252 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3110 -1.9529 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8921 -0.1153 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9363 2.8425 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1508 1.9460 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
6 17 2 0 0 0 0
7 23 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 17 1 0 0 0 0
10 26 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 33 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
861
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
22
49
35
14
36
4
45
13
23
21
41
15
38
44
34
33
42
48
18
26
5
25
40
19
24
11
20
17
16
47
32
37
46
39
12
31
43
8
29
3
27
10
7
9
2
28
6
30
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.33
11 -0.14
12 -0.15
13 -0.15
14 0.08
15 0.08
16 0.08
17 0.66
18 0.08
19 -0.15
2 -0.08
20 -0.15
21 0.08
22 -0.15
23 0.08
27 0.15
28 0.15
29 0.36
3 -0.08
30 0.36
31 0.15
32 0.15
33 0.15
34 0.5
35 0.45
4 -0.17
5 -0.65
6 -0.57
7 -0.53
8 -0.99
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 5 6 17 anion
6 11 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
23
> <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>
3
> <PUBCHEM_CONFORMER_ID>
0000035D00000001
> <PUBCHEM_MMFF94_ENERGY>
66.6673
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.953
> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17749393624809380926
11552529 35 17244986287598891530
11595378 159 17095234796338566813
12539773 59 14530477010709770521
12596602 18 15575007203257103397
12633257 1 17532924112005483432
12892183 10 17749393616219452803
13103583 49 14490481859201950285
13140716 1 16589738831211205619
13402501 40 18409729556064203513
13544653 18 11025797595898644435
13583140 156 18341341058208770183
13878862 14 17390199578684911405
13965767 371 17313653854805971155
14178342 30 17313397746360357083
14466204 15 18410002231158885696
14739800 52 18261660481314337417
15163728 17 17559979704029666229
15209294 21 18040155093723544127
15238133 3 18334857251757445360
15295992 7 18335988674380268890
15475509 84 17393591498340581240
17980427 26 18335967710819541886
193927 3 8214141884477222993
19930381 70 16540721747755543278
20511986 3 17345739902956522186
20723712 36 16950575367002117838
20739085 24 16733550386194347186
20832881 197 18117560631100107826
21033648 29 17895195480796547637
21475661 188 18409162233744105288
21860390 5 18130515153890595956
23227448 37 18342174513876174711
23419403 2 15232687791444158758
23559900 14 18200319801527966222
2838139 119 18201716223922609109
3524813 1 18336543824589041445
392239 28 18115318898604719283
469060 322 16038016270362560370
5081480 168 16626901014038221605
5895379 119 17626381216838257696
633830 44 18334851736518530798
6442390 28 17894918425098825690
7288768 16 17901372713141368712
81228 2 16810099769169216802
> <PUBCHEM_SHAPE_MULTIPOLES>
480.68
9.82
3.26
2.29
3.62
1.75
1.3
7.46
-1.55
-1.06
-1.75
0.18
-1.35
0.94
> <PUBCHEM_SHAPE_SELFOVERLAP>
961.669
> <PUBCHEM_SHAPE_VOLUME>
292.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$