85245874
-OEChem-03242309493D
77 84 0 1 0 0 0 0 0999 V2000
-1.2297 2.9406 -0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0641 1.4411 -1.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0539 -0.6737 0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 0.4932 0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6251 1.2425 2.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 -1.2110 -1.6507 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7456 5.3121 0.7785 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3010 -0.4015 -5.7275 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3284 -1.4145 2.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1824 2.6066 1.7259 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5699 -4.5864 0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 -6.1441 0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1007 0.3693 -0.1236 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3089 0.5307 0.4487 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9559 1.7022 -0.3183 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8396 1.6615 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0067 0.1387 -1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 2.8663 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 1.6969 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0692 0.7081 -2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3659 1.9461 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8792 2.9160 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3602 2.9772 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9296 1.5928 1.1839 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3088 0.5727 0.2239 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7703 4.0816 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 -0.6070 -2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1412 4.1056 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1684 0.5240 -3.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4574 1.2798 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5570 2.8344 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8599 -0.7869 -3.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9140 -0.8080 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 -0.2222 -4.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9732 -1.5604 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7399 1.5014 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8394 3.0561 1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9309 2.3896 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0376 -1.1719 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3468 -1.7140 1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7897 -2.7675 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5939 -2.4417 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9029 -2.9839 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0265 -3.3477 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8462 -3.8061 1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4994 -2.8635 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6120 -4.9406 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2652 -3.9982 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3215 -5.0367 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5768 -0.4871 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 0.8018 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8484 3.3841 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5579 3.6492 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0218 1.6107 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4902 0.8843 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2008 5.0078 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0006 0.9639 -4.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 0.5759 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7258 3.3555 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6031 -1.3722 -4.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0515 1.8992 3.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5817 0.9742 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9818 3.7464 2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5532 -1.6775 -2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0801 6.0184 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4899 -0.4743 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 -1.4510 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0961 0.0567 -6.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4695 -2.7192 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4528 -3.6799 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 -3.7506 2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4829 -2.0799 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8151 2.0646 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6521 -5.7465 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8133 -4.0614 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0515 -5.0798 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4908 -6.0415 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 35 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 24 1 0 0 0 0
5 61 1 0 0 0 0
6 27 1 0 0 0 0
6 64 1 0 0 0 0
7 28 1 0 0 0 0
7 65 1 0 0 0 0
8 34 1 0 0 0 0
8 68 1 0 0 0 0
9 35 2 0 0 0 0
10 38 1 0 0 0 0
10 73 1 0 0 0 0
11 44 1 0 0 0 0
11 76 1 0 0 0 0
12 49 1 0 0 0 0
12 77 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 50 1 0 0 0 0
14 15 1 0 0 0 0
14 51 1 0 0 0 0
15 21 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 27 2 0 0 0 0
18 26 1 0 0 0 0
19 22 2 0 0 0 0
20 29 2 0 0 0 0
21 30 2 0 0 0 0
21 31 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
25 33 1 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 32 1 0 0 0 0
29 34 1 0 0 0 0
29 57 1 0 0 0 0
30 36 1 0 0 0 0
30 58 1 0 0 0 0
31 37 2 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 39 2 0 0 0 0
33 40 1 0 0 0 0
35 41 1 0 0 0 0
36 38 2 0 0 0 0
36 62 1 0 0 0 0
37 38 1 0 0 0 0
37 63 1 0 0 0 0
39 42 1 0 0 0 0
39 66 1 0 0 0 0
40 43 2 0 0 0 0
40 67 1 0 0 0 0
41 45 2 0 0 0 0
41 46 1 0 0 0 0
42 44 2 0 0 0 0
42 69 1 0 0 0 0
43 44 1 0 0 0 0
43 70 1 0 0 0 0
45 47 1 0 0 0 0
45 71 1 0 0 0 0
46 48 2 0 0 0 0
46 72 1 0 0 0 0
47 49 2 0 0 0 0
47 74 1 0 0 0 0
48 49 1 0 0 0 0
48 75 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
85245874
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
32
59
61
2
41
31
33
46
39
62
45
27
24
54
52
50
60
34
16
63
5
23
58
10
49
21
56
44
55
37
17
51
22
30
57
48
28
8
11
20
36
43
12
7
14
29
6
13
18
53
9
19
15
26
4
35
3
47
38
40
42
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
71
1 -0.36
10 -0.53
11 -0.53
12 -0.53
13 0.29
14 0.28
15 0.7
16 -0.14
17 -0.14
18 0.08
19 0.08
2 -0.36
20 0.08
21 -0.14
22 -0.14
23 0.14
24 0.28
25 0.42
26 -0.15
27 0.08
28 0.08
29 -0.15
3 -0.43
30 -0.15
31 -0.15
32 -0.15
33 -0.14
34 0.08
35 0.63
36 -0.15
37 -0.15
38 0.08
39 -0.15
4 -0.36
40 -0.15
41 0.09
42 -0.15
43 -0.15
44 0.08
45 -0.15
46 -0.15
47 -0.15
48 -0.15
49 0.08
5 -0.68
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.53
60 0.15
61 0.4
62 0.15
63 0.15
64 0.45
65 0.45
66 0.15
67 0.15
68 0.45
69 0.15
7 -0.53
70 0.15
71 0.15
72 0.15
73 0.45
74 0.15
75 0.15
76 0.45
77 0.45
8 -0.53
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 donor
1 9 acceptor
6 1 13 14 15 16 18 rings
6 16 18 19 22 26 28 rings
6 17 20 27 29 32 34 rings
6 2 13 14 15 17 20 rings
6 21 30 31 36 37 38 rings
6 33 39 40 42 43 44 rings
6 4 19 22 23 24 25 rings
6 41 45 46 47 48 49 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
49
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
288
> <PUBCHEM_CONFORMER_ID>
0514BFB200000001
> <PUBCHEM_MMFF94_ENERGY>
162.9218
> <PUBCHEM_FEATURE_SELFOVERLAP>
103.128
> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18127126377807866811
11399939 17 18261965170520711118
12633046 712 18408317804940720508
131258 38 18261950843042716948
13782708 43 17386843920230196032
14856354 85 18268149760888580974
15064986 96 17703800210668911164
15361156 5 18041009453155436832
15775530 1 17770818794467080429
15911013 46 18261673786907405034
19301676 85 18265328413339979819
19301679 30 18122352547492191755
21987440 362 17829617154568917773
22223350 30 18188506747408931163
3383291 50 18120651332083134970
3493558 16 15333788375217878857
3534868 343 17759248788158224853
3886686 26 18410013217426622835
44880168 125 17823131229786638642
57527452 28 17605573045303430809
> <PUBCHEM_SHAPE_MULTIPOLES>
937.97
14.1
7.44
3.31
6.71
6.49
6.51
8.22
-8.89
-4.87
-4.67
-0.77
0.58
-0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
2135.516
> <PUBCHEM_SHAPE_VOLUME>
480.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$