442530
-OEChem-09042102023D
46 48 0 1 0 0 0 0 0999 V2000
-2.5720 2.8755 -2.0995 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9526 -1.1855 0.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9703 -1.2923 1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 -2.4093 1.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 0.1861 2.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8434 3.5849 0.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8953 2.9502 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8682 1.1577 0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5012 0.6596 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4093 0.1211 0.0212 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1008 0.6727 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6994 -0.3244 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3902 -0.3441 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4818 0.6333 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1778 1.6390 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6465 -1.3916 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2717 1.2124 0.4276 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8426 -0.0274 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 1.6214 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 0.4329 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8874 0.6414 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 -1.0182 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7596 2.6510 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3197 -1.9551 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7498 -1.3865 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -3.2958 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 -2.7273 -1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9776 -3.6818 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8539 1.6560 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5254 0.0141 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4020 0.7744 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 0.7839 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8999 -0.7283 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4761 -0.4376 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2572 0.9348 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1910 2.4082 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0463 0.9038 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1814 0.4956 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 1.4937 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7232 -1.8036 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 -1.6634 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 -0.6527 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4143 -4.0389 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 -3.0278 -2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 -4.7254 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2027 4.4951 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 16 2 0 0 0 0
5 21 2 0 0 0 0
6 23 1 0 0 0 0
6 46 1 0 0 0 0
7 23 2 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
442530
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
71
82
29
2
63
53
55
50
66
78
19
46
33
52
44
14
77
85
69
67
10
60
65
39
12
35
11
62
75
7
15
25
79
83
28
38
74
37
64
24
54
13
73
61
4
21
27
30
36
80
59
9
84
49
6
81
72
76
68
58
22
5
56
57
3
32
41
34
43
70
8
26
51
45
17
47
42
48
16
23
40
31
18
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 0.28
11 -0.14
12 0.09
13 0.08
14 0.09
15 0.18
16 0.63
17 0.36
19 -0.15
2 -0.43
20 0.14
21 0.54
22 -0.14
23 0.66
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.53
36 0.15
39 0.37
4 -0.57
40 0.45
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.5
5 -0.57
6 -0.65
7 -0.57
8 -0.73
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
3 6 7 23 anion
6 11 12 13 14 15 19 rings
6 2 9 10 11 12 16 rings
6 22 24 25 26 27 28 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
28
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
22
> <PUBCHEM_CONFORMER_ID>
0006C0A200000001
> <PUBCHEM_MMFF94_ENERGY>
81.1182
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.835
> <PUBCHEM_SHAPE_FINGERPRINT>
11828532 37 17749398095981307467
11991303 11 17981051031636813444
12596602 18 15410600510926603111
12730499 353 18341055215371151632
13533116 47 18059856164597339433
13583140 156 18410573955424628630
1361 2 18269550696898232493
13617811 41 17458347416954086167
13911987 19 18056487390088755072
14251757 17 18336263418789752994
14659021 117 16683734585779984630
14848160 33 18129101126319056630
14910302 57 18114460085112041719
15183329 4 17845941736881616601
15324884 4 17758987074463011584
15664445 248 17822300127275080644
15961568 22 17677052485557949972
17818456 19 16771004098669137352
1813 80 15697708229834701987
20645477 70 18272936020575964196
21033650 10 16806172029654931692
21133410 32 16739516401492475698
21285901 2 18260831505423773501
22393880 68 17823970143972594933
22440779 20 17031125537350160744
23557571 272 17894353297591294605
23559900 14 18259993673331608006
23569914 152 17328830251434138391
24771750 20 17319591467453918541
44802255 64 16887565822950369276
46194498 28 18410290289972145396
469060 322 17907842252095834758
59682541 52 18201427053091997943
59755656 215 18408887364875508332
613672 6 17838044906684666982
621550 34 18338513157304466468
6669772 16 18335692871250610578
7399639 24 18338512070809589796
8988823 20 18272091582412914015
9709674 26 18408884018599690260
> <PUBCHEM_SHAPE_MULTIPOLES>
537.9
12.35
3.95
1.54
10.14
0.29
0.19
-2.46
1.4
-5.8
0.56
0.13
-0.07
3.22
> <PUBCHEM_SHAPE_SELFOVERLAP>
1157.203
> <PUBCHEM_SHAPE_VOLUME>
294.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$