45109757
-OEChem-10012104123D
45 46 0 1 0 0 0 0 0999 V2000
-2.3043 -0.7967 -0.7039 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5876 0.5792 0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -1.1021 -0.4993 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5203 -0.6497 1.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0802 1.5746 -0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 2.0330 1.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 -0.1858 2.4017 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5887 1.8344 -0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 2.6342 -1.5930 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2146 -2.7946 -1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9771 -2.5827 -0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8845 0.5599 -0.4833 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6521 -0.2497 0.1715 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8840 1.1388 0.5205 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2781 1.1396 0.1059 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2131 -0.0661 1.3823 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0916 -1.2437 0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7389 0.8178 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8925 -0.4652 -0.4704 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2991 -0.3241 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8280 1.2834 -1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4351 -1.7134 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9128 -1.4212 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4586 1.9706 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1424 1.5906 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1925 -0.0094 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5555 -2.0899 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9551 0.6810 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1592 -0.2577 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0684 -1.3541 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4314 -0.0988 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8027 1.2552 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1137 0.8444 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9397 -0.9219 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0861 -2.0525 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6153 -1.7357 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9054 -0.9622 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 -1.3629 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6815 1.8892 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2903 2.8451 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4276 -0.9886 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3814 1.9761 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4548 3.0786 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0850 -3.0789 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6349 -3.1759 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 15 1 0 0 0 0
6 40 1 0 0 0 0
7 16 1 0 0 0 0
7 41 1 0 0 0 0
8 18 1 0 0 0 0
8 42 1 0 0 0 0
9 21 1 0 0 0 0
9 43 1 0 0 0 0
10 22 1 0 0 0 0
10 44 1 0 0 0 0
11 23 1 0 0 0 0
11 45 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
17 22 1 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
19 23 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
45109757
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
71
88
47
38
31
64
76
13
49
14
41
30
10
90
34
93
37
72
89
33
67
91
51
8
82
92
26
56
29
19
79
40
5
65
35
59
80
62
39
4
43
7
54
44
58
52
68
15
70
9
36
11
24
46
25
12
69
22
77
18
81
87
23
16
32
28
78
61
75
83
84
45
86
73
55
3
63
1
74
48
53
50
20
66
27
21
17
60
42
6
57
85
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.56
13 0.56
14 0.28
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 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 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 1 12 14 16 17 rings
5 3 13 15 18 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
23
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8
> <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>
1
> <PUBCHEM_CONFORMER_ID>
02B051FD00000002
> <PUBCHEM_MMFF94_ENERGY>
72.7262
> <PUBCHEM_FEATURE_SELFOVERLAP>
106.707
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676486159453258394
10498660 4 17822279185009127589
11405975 8 18338798914394648192
11552529 35 17845654892647594967
12553582 1 16515689935393892933
12596599 1 17987817244665887478
12623949 98 18129117773185489599
12633257 1 18201451224550956027
12916754 54 18412260648889322214
13224815 77 17967246511755045724
13296908 3 18409727348666752036
13583140 156 16630238138938641170
13675066 3 16200157556196043510
14251751 93 18410568449139748902
14289901 80 18409732884763558712
14341114 176 18200885049113921195
15196674 1 18413108368328252550
15788980 27 18408606929365019530
15880784 105 18412266155121941234
16752209 62 16443609260391555237
17357779 13 17822561828506865789
18186145 218 18260265210065231648
19141452 34 18411141307946023885
200 152 18130782404304613959
20281475 54 18342178864794031534
20600515 1 16950849214280583781
20645477 70 18412262809970145566
20681677 274 17774154746693976211
221490 88 18409733946105679878
23402539 116 17458063746341855222
23557571 272 17895185632115103164
23559900 14 18411410696325724208
2838139 119 17058363670914423561
2871803 45 18041270049795214707
3268164 11 17240476992311694671
3286 77 18201439228527898145
4214541 1 18413389808697363463
5104073 3 18273214201117821106
5281201 14 18333736801916038924
59755656 520 18118115867360642661
6049 1 18336256882208555964
633830 44 17676494942872381448
77779 3 18413109463486903748
9709674 26 18334861661792196058
> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
10.19
2.4
1.41
5.96
0.26
-0.3
4.54
0.5
-0.26
0.83
-1.08
-0.23
0.48
> <PUBCHEM_SHAPE_SELFOVERLAP>
846.406
> <PUBCHEM_SHAPE_VOLUME>
234.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$