439177
-OEChem-03112022193D
87 90 0 1 0 0 0 0 0999 V2000
0.2653 -0.4996 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1656 -0.0352 -0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9167 -2.1799 -1.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9548 1.4701 -0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0523 1.8022 0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9474 1.1301 -3.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9597 -3.0849 1.7775 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 -2.1684 -1.8757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 3.5784 -0.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5465 -1.2936 -1.8964 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9105 -1.7578 -1.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0367 -2.0914 0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5457 -0.6129 2.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6207 -2.9575 -0.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3316 2.3284 3.1857 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1131 -4.8410 0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1187 2.2877 2.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4522 1.7537 -0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 -3.6432 2.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7144 3.2186 1.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 3.5298 -2.9830 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 0.7641 -1.0681 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9467 0.7613 -0.0513 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7161 0.1825 -2.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8977 -1.1033 -2.2966 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2420 -0.9307 -1.2904 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0044 -2.0852 -0.2376 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4367 0.4343 -0.9880 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0357 1.9165 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2959 -2.3809 -1.0027 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4593 -0.6930 -1.1390 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8098 -3.0694 0.9238 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9125 -1.2291 0.2175 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3383 -0.0809 1.1347 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2734 1.0237 1.1720 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4726 -2.5159 -0.0382 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7313 3.0399 0.9477 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8346 2.9382 2.0022 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1574 -3.4807 1.1060 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0318 2.1392 1.4909 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4818 2.6596 0.1243 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2953 2.7815 -0.8413 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6131 -2.6980 1.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7440 2.2471 1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6929 3.4457 -2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 1.8035 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 0.8542 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 -0.0364 -3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 -1.3990 -3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9629 -0.1994 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 -1.0705 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 0.8772 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5070 2.8637 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4983 1.9018 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1916 -3.2760 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3390 -0.3182 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6442 -4.0861 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1290 -1.8410 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2970 0.3277 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3523 0.6585 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7036 -1.5252 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9868 3.7531 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1749 3.9463 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9731 -3.4170 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 1.0676 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9747 3.6320 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8922 1.7889 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4896 1.9306 -3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 -2.2750 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3197 -2.7223 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7477 -1.7106 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6306 2.6898 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9698 1.9939 2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6181 -0.4798 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6577 -1.3935 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0560 4.4644 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4636 2.8697 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7463 -1.5765 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6925 -0.9452 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3517 -3.0331 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5705 2.8543 3.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3556 -5.3903 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3372 3.2333 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0255 0.8880 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2557 -3.3873 3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 3.9885 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8209 3.9568 -3.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 26 1 0 0 0 0
2 22 1 0 0 0 0
2 28 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 28 1 0 0 0 0
4 35 1 0 0 0 0
5 29 1 0 0 0 0
5 37 1 0 0 0 0
6 24 1 0 0 0 0
6 68 1 0 0 0 0
7 32 1 0 0 0 0
7 39 1 0 0 0 0
8 25 1 0 0 0 0
8 69 1 0 0 0 0
9 37 1 0 0 0 0
9 42 1 0 0 0 0
10 30 1 0 0 0 0
10 74 1 0 0 0 0
11 31 1 0 0 0 0
11 75 1 0 0 0 0
12 33 1 0 0 0 0
12 78 1 0 0 0 0
13 34 1 0 0 0 0
13 79 1 0 0 0 0
14 36 1 0 0 0 0
14 80 1 0 0 0 0
15 38 1 0 0 0 0
15 81 1 0 0 0 0
16 39 1 0 0 0 0
16 82 1 0 0 0 0
17 40 1 0 0 0 0
17 83 1 0 0 0 0
18 41 1 0 0 0 0
18 84 1 0 0 0 0
19 43 1 0 0 0 0
19 85 1 0 0 0 0
20 44 1 0 0 0 0
20 86 1 0 0 0 0
21 45 1 0 0 0 0
21 87 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 29 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 30 1 0 0 0 0
27 32 1 0 0 0 0
27 51 1 0 0 0 0
28 31 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 36 1 0 0 0 0
30 55 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 43 1 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
35 44 1 0 0 0 0
35 60 1 0 0 0 0
36 39 1 0 0 0 0
36 61 1 0 0 0 0
37 38 1 0 0 0 0
37 62 1 0 0 0 0
38 40 1 0 0 0 0
38 63 1 0 0 0 0
39 64 1 0 0 0 0
40 41 1 0 0 0 0
40 65 1 0 0 0 0
41 42 1 0 0 0 0
41 66 1 0 0 0 0
42 45 1 0 0 0 0
42 67 1 0 0 0 0
43 70 1 0 0 0 0
43 71 1 0 0 0 0
44 72 1 0 0 0 0
44 73 1 0 0 0 0
45 76 1 0 0 0 0
45 77 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439177
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
42
4
21
28
8
31
29
9
37
16
17
33
40
36
41
35
34
18
22
14
11
39
19
27
12
3
13
25
5
2
38
44
15
7
24
20
26
45
10
30
23
6
32
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
59
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 -0.68
18 -0.68
19 -0.68
2 -0.56
20 -0.68
21 -0.68
22 0.28
23 0.28
24 0.28
25 0.28
26 0.56
27 0.28
28 0.56
29 0.28
3 -0.56
30 0.28
31 0.28
32 0.28
33 0.28
34 0.28
35 0.28
36 0.28
37 0.56
38 0.28
39 0.56
4 -0.56
40 0.28
41 0.28
42 0.28
43 0.28
44 0.28
45 0.28
5 -0.56
6 -0.68
68 0.4
69 0.4
7 -0.56
74 0.4
75 0.4
78 0.4
79 0.4
8 -0.68
80 0.4
81 0.4
82 0.4
83 0.4
84 0.4
85 0.4
86 0.4
87 0.4
9 -0.56
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
39
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 17 acceptor
1 17 donor
1 18 acceptor
1 18 donor
1 19 acceptor
1 19 donor
1 2 acceptor
1 20 acceptor
1 20 donor
1 21 acceptor
1 21 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
6 1 22 23 24 25 26 rings
6 4 28 31 33 34 35 rings
6 7 27 30 32 36 39 rings
6 9 37 38 40 41 42 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
45
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
20
> <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>
0006B38900000001
> <PUBCHEM_MMFF94_ENERGY>
136.9456
> <PUBCHEM_FEATURE_SELFOVERLAP>
198.253
> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18410009927186320514
10581848 127 17172041146684185937
11456790 92 18119543274357111523
11578080 2 17274557433299356403
11991303 11 18261118426260597543
12128747 34 18413107239068702662
12156800 1 18268687507783486075
12422481 6 17917168176583840802
12788726 201 18263651821589911994
12977781 61 17773333252520664662
131258 38 15220960198505486641
150020 26 16897367015117600521
15200665 1 18270952458153950058
15775530 1 17843152249642907262
18603816 31 17313376782771977072
244849 19 17058957479732216684
469060 322 18041013847260583765
5080951 261 18342162354749991245
6086070 43 17559690460243406286
> <PUBCHEM_SHAPE_MULTIPOLES>
802.82
14.73
5.76
2.92
20.8
1.29
0.01
0.33
-4.73
-9.71
-1.82
-0.08
-0.98
1.85
> <PUBCHEM_SHAPE_SELFOVERLAP>
1665.04
> <PUBCHEM_SHAPE_VOLUME>
447.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$