439795
-OEChem-10221922013D
59 62 0 1 0 0 0 0 0999 V2000
7.8368 0.8803 -0.6037 P 0 0 0 0 0 0 0 0 0 0 0 0
-7.5498 -2.0411 -0.9614 P 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 -0.4847 1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9690 0.2851 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0579 -3.0834 -0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0115 -3.4858 1.7138 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0263 1.8502 2.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7125 2.3838 2.1382 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7583 0.1510 0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3003 -1.3047 -0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8604 -0.3164 -0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0251 1.1125 -1.9829 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8042 -1.6042 -0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7701 -1.1883 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4779 2.1064 -0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3890 -3.5209 -1.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 0.0876 0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 1.1102 -0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1344 -0.5098 0.7742 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7325 1.9171 -1.1034 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 2.9652 -1.5590 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8704 -0.9801 0.7788 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1461 -2.1823 -0.1114 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3853 -2.7628 0.5410 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1278 1.4569 -0.2241 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5762 2.3251 0.9443 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1502 -1.5104 0.9581 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0665 2.0521 0.9278 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0981 0.5540 0.6557 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7689 0.2754 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1076 -1.0144 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3750 0.0948 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 1.4083 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7817 1.9138 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6546 1.0991 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 -0.0392 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3115 -1.2546 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3653 -1.8690 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9407 -3.4441 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 1.9584 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 3.3812 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6895 -1.6471 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5403 2.6062 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9642 -0.0343 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8520 -1.7842 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5649 -0.7612 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2439 0.3264 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4847 0.5911 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 1.1897 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1787 -0.5759 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3451 -3.8752 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8302 -3.8035 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2505 0.9143 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5504 3.3278 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0286 3.3100 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6714 -0.1071 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4569 1.6095 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6837 -2.0012 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4433 -1.4904 -2.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
1 15 2 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
2 16 2 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 23 1 0 0 0 0
5 51 1 0 0 0 0
6 24 1 0 0 0 0
6 52 1 0 0 0 0
7 26 1 0 0 0 0
7 53 1 0 0 0 0
8 28 1 0 0 0 0
8 54 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
11 56 1 0 0 0 0
12 57 1 0 0 0 0
13 58 1 0 0 0 0
14 59 1 0 0 0 0
17 22 1 0 0 0 0
17 30 1 0 0 0 0
17 35 1 0 0 0 0
18 25 1 0 0 0 0
18 34 1 0 0 0 0
18 36 1 0 0 0 0
19 30 1 0 0 0 0
19 36 2 0 0 0 0
20 33 1 0 0 0 0
20 35 2 0 0 0 0
21 34 2 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 27 1 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 28 1 0 0 0 0
26 41 1 0 0 0 0
27 31 1 0 0 0 0
27 42 1 0 0 0 0
28 29 1 0 0 0 0
28 43 1 0 0 0 0
29 32 1 0 0 0 0
29 44 1 0 0 0 0
30 33 2 0 0 0 0
31 45 1 0 0 0 0
31 46 1 0 0 0 0
32 47 1 0 0 0 0
32 48 1 0 0 0 0
33 34 1 0 0 0 0
35 49 1 0 0 0 0
36 50 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439795
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
29
65
61
47
32
12
33
43
58
14
36
42
52
18
38
7
37
41
62
16
19
23
5
64
54
28
49
9
31
44
48
15
55
22
40
59
56
21
46
39
45
13
3
4
27
63
50
8
60
20
57
51
17
35
26
11
10
30
53
34
25
6
1
24
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 1.51
10 -0.55
11 -0.77
12 -0.77
13 -0.77
14 -0.77
15 -0.7
16 -0.7
17 0.05
18 -0.47
19 -0.58
2 1.51
20 -0.57
21 -0.85
22 0.54
23 0.28
24 0.28
25 0.65
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.56
30 -0.03
31 0.28
32 0.28
33 0.14
34 0.59
35 0.04
36 0.44
4 -0.56
49 0.15
5 -0.68
50 0.06
51 0.4
52 0.4
53 0.4
54 0.4
55 0.4
56 0.5
57 0.5
58 0.5
59 0.5
6 -0.68
7 -0.68
8 -0.68
9 -0.55
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10
> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 21 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
3 17 20 35 cation
3 18 19 36 cation
3 18 21 34 cation
4 1 11 12 15 anion
4 2 13 14 16 anion
5 17 20 30 33 35 rings
5 3 22 23 24 27 rings
5 4 25 26 28 29 rings
6 18 19 30 33 34 36 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
36
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8
> <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>
0006B5F300000002
> <PUBCHEM_MMFF94_ENERGY>
23.9319
> <PUBCHEM_FEATURE_SELFOVERLAP>
132.284
> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18338504327621845751
10906281 52 18041581165037203752
11146346 60 18130240268238087177
11315181 36 18413390917690852969
11476731 50 18200301242651903703
11497681 19 18411699863910570206
12120059 20 18337969959631280766
12144603 126 18410017607331923417
12596602 18 17988923314724341570
13347071 3 18270396221857983031
13692114 37 18336823217076144178
1454969 45 18334858325071910590
14849402 71 18411707603711689536
15684389 69 18410291436728458662
15728490 51 18342453768096603414
1577012 14 18411139095895721137
18365409 1 18267304416635364534
20028762 73 18411695479039929559
20105231 36 15913331295279621812
21792938 703 18338532901337886670
23389318 12 18260264174561349822
23522609 53 18194427531615414848
23559900 14 15864365644079583617
24771293 8 18261117353078527076
3504750 166 18122902024090338065
437795 163 18411698820165367439
4461854 278 17988649644263591935
45266715 3 17240478113329898890
4625314 4 18265897964994692652
4760202 70 18337955704972267172
50009960 94 16374083670056160778
5028188 123 18272098150156427004
54039377 194 18338236072702230087
57035037 87 13479137921705943830
6057620 51 18410575097896212288
> <PUBCHEM_SHAPE_MULTIPOLES>
641.49
25.76
3.5
1.5
0.17
1.81
0.02
8.82
-6.46
1.91
0.04
1.14
-0.3
-4.92
> <PUBCHEM_SHAPE_SELFOVERLAP>
1342.435
> <PUBCHEM_SHAPE_VOLUME>
365.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$