53480451
-OEChem-03232316423D
73 77 0 1 0 0 0 0 0999 V2000
-7.3415 1.5377 -1.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3122 -0.4614 0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6618 -0.7105 0.4012 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 1.2559 2.4875 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8127 2.3075 -0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3916 2.5890 -1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7390 0.5229 -2.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9008 -1.2257 -0.6911 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3654 -0.3484 -0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3794 -0.4267 0.7163 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1888 -1.3818 -0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4568 0.6427 0.5077 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2354 0.4540 -0.8100 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5142 -1.1046 1.0732 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0777 -0.3987 -1.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2452 0.5982 -1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6708 -0.2548 2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5581 0.8055 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5020 -1.2222 2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2395 1.6164 -0.6713 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1128 -1.1660 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6698 1.5684 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7385 -1.9648 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7157 -2.8359 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9784 -0.9004 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 -1.9857 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7690 -1.7799 0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4548 -0.4116 1.1081 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5711 0.9573 1.7877 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9120 2.0660 0.7886 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9957 0.2534 -0.5982 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1540 1.6557 -0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3017 -0.2514 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 0.6521 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8590 -1.4108 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9337 1.6131 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1723 -0.0579 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3620 -0.1681 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4480 -1.4081 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 1.6154 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7534 0.4544 -2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3813 -0.4095 2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2998 0.7739 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2124 1.3624 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9283 -0.1651 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9923 -0.9903 3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8746 -2.2485 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7351 2.5723 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5144 -1.4246 -2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 -0.1024 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7781 2.5852 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6376 1.0713 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 -1.6828 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4661 -3.0230 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0926 -3.0459 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9373 -3.5780 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5274 -3.0455 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5046 -0.9643 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 -1.7608 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7289 -1.0353 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9526 -3.0495 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8955 -1.6947 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5733 -2.5188 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9501 2.2611 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3579 -1.1556 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3830 0.9041 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0932 3.0147 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2631 0.2114 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0184 1.6812 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4847 2.1259 2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 2.4975 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2558 2.3829 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5972 0.2088 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 64 1 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
3 31 1 0 0 0 0
4 29 1 0 0 0 0
4 70 1 0 0 0 0
5 30 1 0 0 0 0
5 71 1 0 0 0 0
6 32 1 0 0 0 0
6 72 1 0 0 0 0
7 33 1 0 0 0 0
7 73 1 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 25 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 27 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
29 30 1 0 0 0 0
29 66 1 0 0 0 0
30 32 1 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53480451
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
24
46
47
18
2
17
20
42
14
33
15
4
32
34
38
19
35
41
28
39
25
29
11
9
23
36
37
8
3
43
21
27
26
30
7
40
13
44
10
16
31
5
45
6
12
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
2 -0.56
20 0.28
27 0.28
28 0.56
29 0.28
3 -0.56
30 0.28
31 0.34
32 0.28
33 0.66
4 -0.68
5 -0.68
6 -0.68
64 0.4
7 -0.65
70 0.4
71 0.4
72 0.4
73 0.5
8 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
3 7 8 33 anion
5 12 13 18 20 22 rings
6 11 14 21 23 26 27 rings
6 3 28 29 30 31 32 rings
6 9 10 11 14 17 19 rings
6 9 10 12 13 15 16 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
33
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
03300C0300000001
> <PUBCHEM_MMFF94_ENERGY>
110.3074
> <PUBCHEM_FEATURE_SELFOVERLAP>
91.582
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15719397230521543479
10670039 82 17203328867050036145
10674148 151 16081096974902238198
10763959 59 18407762547184340900
11578080 2 18260276239420468451
11828532 37 14835540575539792589
11991303 11 18130222761281657623
12120059 20 11098729271421205400
12166972 35 17703789262106313569
12516196 113 10737285736106616623
12596602 18 13767922412224734252
13685833 64 10159690322669267365
13690498 29 16342275056715169799
13782708 43 11887954345793796445
14020679 6 16081375197206818025
14251751 18 12823290212872172940
14341114 328 14201395015163450002
14840074 17 18412823582285795461
14848178 5 11095888193604430084
14951699 99 16805328807452487188
15183329 4 16702306745520518772
15510800 12 11167943605815335532
17857418 61 10953459618016643663
17980427 23 16732988656344142503
18335252 114 18272365339380950820
19377110 9 12251903702815776310
1979834 28 13768200554243455313
19958102 18 15626228995929193053
2026 5 12319456572030026781
20567600 247 9943520800261970965
20775438 99 14618501377772762317
21033648 29 17968376853243531216
21223535 225 18059292041870641001
21315764 119 16415482627312904973
21637258 2 10303806575717924243
21781051 124 16701736176591033991
23559900 14 14835826400917785171
2838139 119 18411981342987237965
3004659 81 16200426940502348662
38570 142 18272091582666264215
4058900 60 18271532992300184523
4173938 77 18339650043648494809
474 4 18272365356898520851
504579 68 17417799627087317197
5718773 13 11887411161897550524
57724786 102 18261959651846827948
58902169 19 18060415790077275614
59682541 52 17489871514338263918
59755656 520 18342176670050672783
6086070 43 18272368694025014490
6608658 132 17489597718885035041
9689198 14 16878237415438260956
> <PUBCHEM_SHAPE_MULTIPOLES>
632.17
18.35
2.37
2.11
2.06
0.05
0.34
9.89
-7.59
1.05
-0.06
-0.45
0.16
0.13
> <PUBCHEM_SHAPE_SELFOVERLAP>
1345.973
> <PUBCHEM_SHAPE_VOLUME>
345.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$