119547
-OEChem-09032121193D
51 51 0 1 0 0 0 0 0999 V2000
1.3686 -0.2984 -0.7522 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3143 0.6570 0.5531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5726 2.5101 1.5893 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2895 1.5184 1.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 -1.0254 0.5333 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0388 0.3250 1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2271 2.7543 1.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 -1.3766 -3.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6995 4.3712 -1.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2281 -2.2903 -1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3236 -3.6824 0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4385 -1.9111 1.0508 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9514 1.2482 1.0396 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3680 1.3503 0.4751 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7268 0.1050 -0.3365 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9546 0.8795 -0.0615 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6444 -0.1571 -1.3895 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3852 0.9944 -0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5494 0.0280 -0.0407 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7094 2.4903 -0.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9021 -1.4341 -2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 -1.4629 -0.0943 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7594 2.9524 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4307 -2.3332 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5657 -2.9876 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1077 -3.2248 2.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9134 0.5221 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4490 2.2436 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8914 1.7090 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7122 0.2350 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5859 0.6914 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0702 0.7945 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3645 0.2399 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7998 3.0929 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9594 -1.5238 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5858 -2.3250 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6114 -1.6784 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 3.1706 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1809 1.5704 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2122 -1.7566 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7723 2.6812 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 2.5393 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8250 -0.2259 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 -1.4373 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4164 3.7068 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6189 -3.0082 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3426 -2.1974 -3.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3733 4.6349 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6354 -3.2565 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 -4.1795 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8210 -2.4191 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 14 1 0 0 0 0
4 39 1 0 0 0 0
5 15 1 0 0 0 0
5 40 1 0 0 0 0
6 19 1 0 0 0 0
6 43 1 0 0 0 0
7 20 1 0 0 0 0
7 45 1 0 0 0 0
8 21 1 0 0 0 0
8 47 1 0 0 0 0
9 23 1 0 0 0 0
9 48 1 0 0 0 0
10 24 2 0 0 0 0
11 25 2 0 0 0 0
12 22 1 0 0 0 0
12 25 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 29 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
119547
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
49
16
20
54
12
47
43
55
28
26
9
51
32
22
25
50
56
33
13
27
23
46
19
30
21
17
45
48
35
42
4
18
44
34
38
29
36
15
39
11
57
41
24
37
52
7
10
31
8
5
14
2
3
53
40
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.56
10 -0.57
11 -0.57
12 -0.73
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.36
23 0.28
24 0.45
25 0.57
26 0.06
3 -0.68
38 0.4
39 0.4
4 -0.68
40 0.4
43 0.4
44 0.37
45 0.4
46 0.06
47 0.4
48 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
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 1 13 14 15 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
26
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9
> <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>
4
> <PUBCHEM_CONFORMER_ID>
0001D2FB00000001
> <PUBCHEM_MMFF94_ENERGY>
66.4531
> <PUBCHEM_FEATURE_SELFOVERLAP>
101.623
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18198064883625214792
10906281 52 18051424155910816505
1100329 8 17832129529389010186
11582403 64 17265758024815629496
12156800 1 16335754857614183622
12553582 1 18047207507095240291
12788726 201 18189042260895111368
13294875 104 17977934692685201712
14022347 108 17972059160255201115
14251757 17 17843980138563723062
15415430 2 18264506111843878883
16752209 62 18114169869824239851
20600515 1 17825657017994746629
20642791 13 18270676580047484577
20691752 17 18335710489316975107
20693207 138 18058190382990682988
21285901 2 18270964669104818623
23558518 356 18412829088022288705
23559900 14 17975687608951582944
3797600 57 14404358341257905511
484985 159 16695314813530275630
81228 2 18266193875261728073
9709674 26 18200603625687731230
> <PUBCHEM_SHAPE_MULTIPOLES>
465.52
6.81
4.69
2.06
2.29
0.63
-0.98
0.69
-1.02
-4.62
0.54
1.59
-0.83
1.62
> <PUBCHEM_SHAPE_SELFOVERLAP>
931.344
> <PUBCHEM_SHAPE_VOLUME>
269.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$