9986191
-OEChem-12282200323D
73 77 0 1 0 0 0 0 0999 V2000
-2.5054 -0.8347 0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8626 -2.2680 0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5300 -0.3203 -1.3766 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9843 -3.6312 1.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0417 -0.3424 -0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6162 -4.6919 0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1962 0.0182 1.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8637 2.0381 -0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0872 1.1188 -3.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 -3.4096 1.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 -1.0375 -3.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7531 2.0425 0.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2402 -1.4507 -1.5516 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7628 -1.4272 -2.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3486 2.2410 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4799 4.1595 3.2721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5402 -1.8654 0.6894 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7504 -2.9695 1.7251 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5979 -3.9741 1.6986 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3344 -0.6588 -0.2493 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3288 0.4616 0.0552 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1426 -1.2563 0.8227 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7380 -3.2340 1.8263 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1591 0.8186 -1.1778 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2697 1.0179 -2.4051 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2994 -0.1544 -2.5689 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9337 -4.1737 1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 0.0770 -3.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2841 0.2521 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5247 1.4017 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3983 -0.4036 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7025 0.2743 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 2.1245 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8115 1.4675 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8162 -0.2647 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0371 2.1309 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 1.8409 2.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2937 3.0926 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0409 0.4004 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1515 1.5958 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7418 2.5248 3.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2868 3.7766 1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5109 3.4926 2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6502 -2.3064 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8308 -2.5300 2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7223 -4.7133 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8686 -1.6004 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8052 1.3501 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0712 -0.7211 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7916 -2.6977 2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9227 0.0555 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7194 1.9620 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8425 -1.0883 -2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 -4.9244 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 -4.6764 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7089 0.9678 -3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 0.1773 -4.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 -2.9679 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3319 -4.0902 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6387 -0.2180 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2106 2.7323 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5411 1.4820 -4.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8680 -4.0281 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 -1.1220 -2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1186 3.0621 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 1.0971 3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1315 3.3240 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9127 -0.0123 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 2.2956 4.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8837 4.5285 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8695 -1.8026 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2438 3.0489 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4972 3.8364 4.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 58 1 0 0 0 0
5 22 1 0 0 0 0
5 29 1 0 0 0 0
6 19 1 0 0 0 0
6 59 1 0 0 0 0
7 21 1 0 0 0 0
7 60 1 0 0 0 0
8 24 1 0 0 0 0
8 61 1 0 0 0 0
9 25 1 0 0 0 0
9 62 1 0 0 0 0
10 27 1 0 0 0 0
10 63 1 0 0 0 0
11 28 1 0 0 0 0
11 64 1 0 0 0 0
12 30 1 0 0 0 0
12 34 1 0 0 0 0
13 31 2 0 0 0 0
14 35 1 0 0 0 0
14 71 1 0 0 0 0
15 40 1 0 0 0 0
15 72 1 0 0 0 0
16 43 1 0 0 0 0
16 73 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 36 2 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
36 65 1 0 0 0 0
37 41 1 0 0 0 0
37 66 1 0 0 0 0
38 42 2 0 0 0 0
38 67 1 0 0 0 0
39 40 2 0 0 0 0
39 68 1 0 0 0 0
41 43 2 0 0 0 0
41 69 1 0 0 0 0
42 43 1 0 0 0 0
42 70 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9986191
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
48
22
20
23
56
42
3
41
21
7
25
55
12
36
37
53
24
54
34
32
39
2
10
40
50
38
44
30
31
13
16
19
29
26
35
43
58
9
46
52
57
14
51
8
4
45
18
49
11
27
28
17
15
5
33
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
59
1 -0.56
10 -0.68
11 -0.68
12 -0.16
13 -0.57
14 -0.53
15 -0.53
16 -0.53
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.56
21 0.28
22 0.56
23 0.28
24 0.28
25 0.28
26 0.28
27 0.28
28 0.28
29 0.09
3 -0.56
30 0.05
31 0.47
32 0.09
33 0.03
34 0.08
35 0.08
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.68
40 0.08
41 -0.15
42 -0.15
43 0.08
5 -0.36
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 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.68
70 0.15
71 0.45
72 0.45
73 0.45
8 -0.68
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
28
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 13 acceptor
1 14 donor
1 15 donor
1 16 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
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 12 29 30 31 32 34 rings
6 2 17 18 19 22 23 rings
6 3 20 21 24 25 26 rings
6 32 34 35 36 39 40 rings
6 33 37 38 41 42 43 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
43
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10
> <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>
57
> <PUBCHEM_CONFORMER_ID>
0098608F00000001
> <PUBCHEM_MMFF94_ENERGY>
138.3367
> <PUBCHEM_FEATURE_SELFOVERLAP>
142.299
> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18047739683608765370
10165383 225 18187086183039410209
11285246 1 17910371103513118127
11297750 10 17690280838430911162
11763715 3 17626909081330964147
12355185 1 18059844061537846130
12788726 201 18059575728591530800
140371 6 18124902254843000024
14068700 675 17691084220553582531
14114206 34 18272642425276092257
14279260 333 18271251504517485654
14400156 260 17915175707777125953
14400156 266 17836071283359956718
15274700 242 18337399227502756800
15351339 4 18409728439414236393
15775530 1 17475784828745165920
15975801 100 17386551570696666455
469060 322 17677639526008852565
50150288 127 17558847091215891841
508706 21 18044656631424006970
5252454 2 18113607989613288839
5265222 85 17679320799952676870
57527295 17 18270667762126237415
57527306 92 17631474357400381963
7226269 152 18340212989648924376
> <PUBCHEM_SHAPE_MULTIPOLES>
791.01
11.56
5.42
3.59
9.95
3.51
1.56
-6.48
9.24
-0.67
-6.16
-3.69
-1.1
-0.39
> <PUBCHEM_SHAPE_SELFOVERLAP>
1722.293
> <PUBCHEM_SHAPE_VOLUME>
422.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$