53481620
-OEChem-10111910333D
38 37 0 1 0 0 0 0 0999 V2000
0.6409 0.3089 0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8711 2.7273 0.9554 O 0 5 0 0 0 0 0 0 0 0 0 0
4.0901 2.6410 0.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 0.2840 -1.9015 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2125 0.0335 0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8993 -1.1942 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3708 -2.1945 0.2752 N 0 3 0 0 0 0 0 0 0 0 0 0
2.7641 -0.7656 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 0.0981 -0.5479 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8947 -2.3761 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 -2.7319 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2172 -3.0488 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5162 1.4452 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8701 2.3619 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4518 0.3803 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 0.5977 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8507 0.7050 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 0.9290 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0745 -0.2006 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8180 -0.7013 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6765 -0.4561 1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 -0.3945 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6936 -1.8199 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2562 -2.0752 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7252 -3.4438 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5648 -2.4452 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4847 -3.8231 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7893 -2.3525 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2675 -2.9335 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 -2.6869 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 -4.0942 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8271 2.0154 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4224 1.2724 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4865 0.6600 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9732 0.6496 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8745 0.9929 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5634 1.8645 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8688 -0.6862 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 19 1 0 0 0 0
5 38 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
M CHG 2 2 -1 7 1
M END
> <PUBCHEM_COMPOUND_CID>
53481620
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
93
75
89
16
40
62
45
85
49
78
77
38
12
90
35
29
61
27
73
31
59
46
22
37
83
47
33
39
24
76
81
67
5
7
44
18
53
71
51
60
55
50
91
82
23
19
48
8
57
26
54
72
17
6
41
74
42
28
32
84
11
65
64
95
4
52
94
86
58
70
10
9
25
20
68
34
36
79
21
43
15
87
88
92
13
56
14
63
3
69
30
66
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.5
11 0.5
12 0.5
13 -0.11
14 0.91
15 0.71
16 -0.14
17 -0.29
18 0.2
19 0.66
2 -0.9
3 -0.9
34 0.15
35 0.15
38 0.5
4 -0.57
5 -0.65
6 -0.57
7 -1.01
8 0.5
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
3 2 3 14 anion
3 5 6 19 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
19
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0330109400000001
> <PUBCHEM_MMFF94_ENERGY>
44.9087
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711
> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18265048214179123845
10366900 7 18261968408847177409
10912923 1 17989209253132122537
11405975 8 18264489490911267657
12107183 9 17908993097853292481
12644460 14 18202009832302977433
12730499 353 18336276733346619833
13167823 11 18412548687367390775
13533116 47 18335989697062390091
13583140 156 18339348700558585997
13955234 65 18409730664117650618
14252887 29 17821732736647046185
146900 427 18130234856130348737
14955137 171 18130504133479254478
15142526 21 17840580723504943001
15422964 175 17837203779914715910
18785283 64 18260823822202151192
20369508 70 18335421201509916138
20559304 39 18271526403540472040
20645477 70 18410576163159001239
21041028 32 18124869067498516620
23558518 356 17336168842324236660
23559900 14 18113900433878418701
239999 70 18201167614906830294
31174 14 18335134250623632444
312423 11 18270976630710284337
3286 77 18115025178006424910
33824 294 18335421291783058424
3421961 26 18261954046418225026
4340502 62 18338519749925719937
5104073 3 18337401457255389097
59755656 520 18268425927053280500
6049 1 17823408306246989469
621550 34 18187076286691520885
6442390 28 18121782991472191588
7364860 26 18413107247542280956
8272917 22 18413394241140711573
9841814 1 18264489494773549506
> <PUBCHEM_SHAPE_MULTIPOLES>
350.81
10.03
3.36
1.15
18.96
0.48
-0.26
0.96
2.25
-6.04
0.83
-0.38
0.21
-0.07
> <PUBCHEM_SHAPE_SELFOVERLAP>
682.362
> <PUBCHEM_SHAPE_VOLUME>
211.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$