23724697
-OEChem-03252317223D
69 72 0 1 0 0 0 0 0999 V2000
0.5264 0.6211 0.7145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3172 0.9908 2.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7612 3.3584 1.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 -1.6210 1.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 -1.2065 3.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9881 2.7326 -0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6925 -1.9642 -0.6392 O 0 3 0 0 0 0 0 0 0 0 0 0
4.2347 0.2921 0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0066 4.2705 -1.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9618 -0.7715 3.8960 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4711 0.2183 0.2234 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6692 -0.1590 -1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2921 -1.3285 0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6325 -0.7060 -3.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2044 3.6839 -2.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3964 -3.3576 -4.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4703 4.8184 -2.9584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 1.0319 2.2936 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4145 2.0435 1.2506 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8983 1.9563 1.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3318 -0.3621 2.0072 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8262 -0.3155 1.7466 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4153 2.8735 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9418 -1.6626 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8629 0.6000 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4378 -1.9935 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8710 -1.3666 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3666 0.6021 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5889 3.4962 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2874 -1.3612 1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6544 -1.6492 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4273 -2.3492 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0752 3.2340 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2748 -1.0612 2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1375 0.1748 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9987 -1.6381 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1340 -1.3517 -2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0501 -3.6775 -1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6192 -1.0518 2.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9805 -1.3393 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0853 -1.6868 -3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9011 -4.0128 -2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8914 4.0122 -2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 -3.0173 -3.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 1.3593 3.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8753 1.9237 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 2.2394 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8015 -0.8804 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3170 -0.0292 2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 2.5846 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6527 3.9196 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6704 3.9563 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 -2.0683 2.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5659 -1.1462 3.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6760 1.6235 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6297 -0.0830 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 2.1683 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4489 3.4825 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2664 -1.8654 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1653 -0.3142 -1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 -4.4592 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3870 -0.8185 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1907 -5.0532 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0712 -0.3927 3.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0025 -0.0515 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3590 -1.5490 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 -1.1163 -4.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7638 4.1724 -2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5360 -4.3198 -4.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 52 1 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 21 1 0 0 0 0
5 53 1 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
7 26 2 0 0 0 0
7 31 1 0 0 0 0
8 25 2 0 0 0 0
9 29 2 0 0 0 0
10 34 1 0 0 0 0
10 64 1 0 0 0 0
11 35 1 0 0 0 0
11 65 1 0 0 0 0
12 35 2 0 0 0 0
13 40 1 0 0 0 0
13 66 1 0 0 0 0
14 41 1 0 0 0 0
14 67 1 0 0 0 0
15 43 1 0 0 0 0
15 68 1 0 0 0 0
16 44 1 0 0 0 0
16 69 1 0 0 0 0
17 43 2 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
26 32 1 0 0 0 0
27 30 1 0 0 0 0
27 54 1 0 0 0 0
28 35 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
30 34 2 0 0 0 0
31 36 2 0 0 0 0
32 37 2 0 0 0 0
32 38 1 0 0 0 0
33 43 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 39 1 0 0 0 0
36 40 1 0 0 0 0
36 59 1 0 0 0 0
37 41 1 0 0 0 0
37 60 1 0 0 0 0
38 42 2 0 0 0 0
38 61 1 0 0 0 0
39 40 2 0 0 0 0
39 62 1 0 0 0 0
41 44 2 0 0 0 0
42 44 1 0 0 0 0
42 63 1 0 0 0 0
M CHG 1 7 1
M END
> <PUBCHEM_COMPOUND_CID>
23724697
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
33
71
38
87
90
45
61
8
81
77
100
59
21
7
60
68
65
99
17
53
57
97
9
73
69
42
34
5
22
36
92
30
98
3
23
74
15
54
18
55
101
49
10
96
24
88
95
13
84
31
79
37
43
93
29
19
66
63
85
86
50
72
78
44
6
62
58
83
91
39
76
40
41
48
75
28
12
11
82
51
46
64
94
26
52
16
67
35
25
47
32
70
20
89
56
80
2
4
27
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
58
1 -0.56
10 -0.53
11 -0.65
12 -0.57
13 -0.53
14 -0.53
15 -0.65
16 -0.53
17 -0.57
18 0.28
19 0.28
2 -0.43
20 0.28
21 0.28
22 0.56
23 0.28
24 0.09
25 0.66
26 0.85
27 -0.18
28 0.12
29 0.66
3 -0.68
30 0.03
31 0.92
32 0.09
33 0.12
34 0.08
35 0.66
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.36
40 0.08
41 0.08
42 -0.15
43 0.66
44 0.08
5 -0.68
52 0.4
53 0.4
54 0.15
59 0.15
6 -0.43
60 0.15
61 0.15
62 0.15
63 0.15
64 0.45
65 0.5
66 0.45
67 0.45
68 0.5
69 0.45
7 -0.87
8 -0.57
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
24
1 1 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 donor
1 14 donor
1 15 acceptor
1 16 donor
1 17 acceptor
1 28 anion
1 3 acceptor
1 3 donor
1 33 anion
1 4 acceptor
1 5 acceptor
1 5 donor
1 8 acceptor
1 9 acceptor
3 11 12 35 anion
3 15 17 43 anion
6 1 18 19 20 21 22 rings
6 30 31 34 36 39 40 rings
6 32 37 38 41 42 44 rings
6 7 24 26 27 30 31 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
44
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <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>
154
> <PUBCHEM_CONFORMER_ID>
016A029900000001
> <PUBCHEM_MMFF94_ENERGY>
123.6516
> <PUBCHEM_FEATURE_SELFOVERLAP>
122.557
> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18058177116074055707
12156800 1 17968955071220238061
12422481 6 18272377511149391256
12608794 3 17987793150363535644
13751561 76 18195243318114346149
14028597 1 16155433889864904791
14114207 22 17489040275158788262
14918310 93 18202009806871335998
15276724 80 18264207075431866120
15444296 8 18041008387760811481
15444296 9 18411706478339748829
15484559 13 17544718302448761324
15775530 1 17981896241638650611
16114785 44 17834069316966091544
18603816 31 16056876966787307806
340366 18 17915464015719041914
4017518 198 16558484079858144038
46939830 39 16153977028494865613
513202 73 18335698330464903450
> <PUBCHEM_SHAPE_MULTIPOLES>
805.72
13.82
5.57
4.17
11.43
3.98
-1.81
1.83
5.85
-4.24
-7.23
-1.19
-0.96
6.83
> <PUBCHEM_SHAPE_SELFOVERLAP>
1744.624
> <PUBCHEM_SHAPE_VOLUME>
433.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$