439586
-OEChem-09032118333D
66 68 0 1 0 0 0 0 0999 V2000
-0.7128 0.4530 0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1501 0.3462 -0.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4402 0.1323 -1.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3619 0.8017 0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5726 -1.7388 1.2814 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 3.3596 -1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 -0.1391 -2.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6229 1.9383 -0.5966 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1440 -0.6369 -2.7828 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 -2.5836 -1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2167 -2.7310 0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1063 0.5395 -0.0956 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9221 3.1631 2.3083 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2985 -2.1406 -0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4340 -3.4355 1.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8109 0.9891 3.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4121 1.5470 -0.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8045 2.0009 -1.4356 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4038 1.1489 -1.8310 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3621 1.2542 0.9838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3794 0.9930 -0.6625 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3969 -0.0448 -0.0304 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4897 0.6325 -0.7471 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7354 0.5155 -0.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5174 -1.5303 0.3358 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0528 -0.4134 -1.7106 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3365 -1.7372 -1.0035 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1638 -1.5044 0.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8535 0.1577 0.4612 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5494 -0.3983 1.1311 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1646 2.5063 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8547 -1.3347 0.7965 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2381 -2.0697 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4402 -0.0403 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0956 2.3141 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5456 1.9461 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9373 1.5990 -2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8498 0.6352 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8138 1.9685 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1184 0.5156 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5095 1.5840 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9679 0.1659 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 -2.1317 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9896 -0.0421 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4052 -2.2706 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1928 -1.2432 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7138 0.7374 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5749 -0.7131 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 2.2310 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6489 3.2043 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5733 -1.4979 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0070 -1.5420 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3909 -2.0008 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 3.8920 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6295 -0.0077 -3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 0.3384 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5984 -0.9023 2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4230 2.2783 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0048 0.2151 -3.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9151 -2.1293 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3125 -2.9530 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7970 0.3007 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5628 3.9460 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6910 -2.9454 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6102 -3.7580 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3950 1.2032 3.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
6 18 1 0 0 0 0
6 54 1 0 0 0 0
7 19 1 0 0 0 0
7 55 1 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 26 1 0 0 0 0
9 59 1 0 0 0 0
10 27 1 0 0 0 0
10 60 1 0 0 0 0
11 28 1 0 0 0 0
11 61 1 0 0 0 0
12 29 1 0 0 0 0
12 62 1 0 0 0 0
13 31 1 0 0 0 0
13 63 1 0 0 0 0
14 32 1 0 0 0 0
14 64 1 0 0 0 0
15 33 1 0 0 0 0
15 65 1 0 0 0 0
16 34 1 0 0 0 0
16 66 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 31 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 29 1 0 0 0 0
24 42 1 0 0 0 0
25 33 1 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 32 1 0 0 0 0
29 47 1 0 0 0 0
30 34 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439586
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
26
82
69
47
71
83
20
97
49
90
66
89
91
81
40
87
10
80
50
103
57
85
88
17
101
12
24
42
53
102
22
55
95
100
99
21
94
61
76
104
15
52
31
41
75
25
46
45
54
11
93
77
56
35
19
43
62
105
44
73
51
78
38
92
39
8
106
60
6
18
65
86
4
29
32
28
23
70
72
74
67
7
36
9
59
58
84
96
48
13
33
5
64
2
79
68
34
3
63
98
27
37
14
16
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.68
11 -0.68
12 -0.68
13 -0.68
14 -0.68
15 -0.68
16 -0.68
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.56
24 0.28
25 0.28
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.28
31 0.28
32 0.56
33 0.28
34 0.28
4 -0.56
5 -0.56
54 0.4
55 0.4
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.4
66 0.4
7 -0.68
8 -0.68
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
30
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 13 donor
1 14 acceptor
1 14 donor
1 15 acceptor
1 15 donor
1 16 acceptor
1 16 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 17 18 19 20 21 rings
6 4 23 26 27 28 30 rings
6 5 22 24 25 29 32 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
34
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0006B52200000001
> <PUBCHEM_MMFF94_ENERGY>
104.227
> <PUBCHEM_FEATURE_SELFOVERLAP>
152.468
> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 15431698924051811800
10721379 63 17971213618739587540
11112241 14 17489010677953342362
11135609 12 18334010567759093686
11135609 149 13624902334342096066
117089 54 17482850978362500294
11796584 16 18187652439374169427
12596602 18 15554160458293716799
13583140 156 17699296778328824617
13782708 43 18337674217595983219
14341114 328 12607408784418193779
14840074 17 16558749052742379656
15001296 14 17313386798319303331
15183329 4 17748829622446527543
17980427 23 14548729642993001089
1979834 28 17274829042978541214
19958102 18 17967809466621048295
20567600 234 15051733097043498371
20775438 99 15141535791036386280
21033648 29 17989486299612877269
23559900 14 18335703901422744389
2838139 119 10519712158888368259
3004659 81 17675930884933747854
3383291 50 18333731355982800459
394071 54 16845572054284773440
463206 1 17603303773800311914
5104073 3 17417536804377950688
59682541 52 13984657036506725714
6669772 16 13262402202333937256
8509985 295 17917722339345430397
86090 222 17987539034276650102
8988823 20 17060618897794472994
> <PUBCHEM_SHAPE_MULTIPOLES>
605.8
15.24
3.12
2.3
9.3
0.25
0.28
9.17
2.92
0.01
0.65
-3.64
-0.56
1.86
> <PUBCHEM_SHAPE_SELFOVERLAP>
1251.513
> <PUBCHEM_SHAPE_VOLUME>
338.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$