156908316
-OEChem-12282203543D
55 58 0 1 0 0 0 0 0999 V2000
3.1487 0.5973 -0.7900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9353 -1.7076 -0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6263 -0.4672 -0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6700 0.6748 1.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8172 -1.5973 1.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 3.1281 0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7363 -2.4761 0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7788 4.0082 -0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3640 -5.1397 -0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 2.5859 -2.5087 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1243 2.8100 -1.3955 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1210 3.6087 1.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 0.7343 1.1625 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7464 -0.5924 0.5949 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9314 1.8997 0.2262 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2933 -0.4791 0.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4724 1.8558 -0.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3829 -2.1176 0.3692 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0005 -0.8299 -0.3771 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5027 -3.2636 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 -2.8413 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7178 -1.4877 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6218 -2.0808 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8361 0.3589 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2170 2.8224 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6252 -1.1095 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0603 -3.8099 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2791 -3.4307 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6070 1.0505 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8346 0.7593 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3762 2.1425 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6038 1.8513 1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3747 2.5429 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8389 0.9164 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3868 -0.9270 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6046 1.8737 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6653 -0.3069 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7779 2.0653 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2508 -2.0002 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1445 -0.9782 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 -3.6077 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6162 -4.1122 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8417 -0.0466 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0660 0.4928 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2560 -1.3180 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0287 3.8535 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0620 -4.1819 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9228 -3.2936 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 0.7396 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 0.2402 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6075 4.6581 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5915 2.1542 2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4576 -5.6551 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0016 2.3933 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9960 3.7386 2.2226 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 23 1 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 13 1 0 0 0 0
4 44 1 0 0 0 0
5 14 1 0 0 0 0
5 45 1 0 0 0 0
6 15 1 0 0 0 0
6 46 1 0 0 0 0
7 18 1 0 0 0 0
7 48 1 0 0 0 0
8 25 1 0 0 0 0
8 51 1 0 0 0 0
9 27 1 0 0 0 0
9 53 1 0 0 0 0
10 25 2 0 0 0 0
11 31 1 0 0 0 0
11 54 1 0 0 0 0
12 33 1 0 0 0 0
12 55 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 25 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 24 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 27 2 0 0 0 0
22 26 2 0 0 0 0
23 26 1 0 0 0 0
23 28 2 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
28 47 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
156908316
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
71
53
64
2
87
51
49
75
37
17
5
35
36
79
77
24
25
28
54
68
84
95
18
16
72
11
92
29
42
86
70
44
82
50
59
41
60
7
20
40
19
3
8
74
23
94
12
15
81
83
58
52
26
78
48
85
21
93
76
46
10
9
98
33
22
63
34
1
69
62
31
43
45
32
6
55
14
56
57
47
67
96
90
66
97
27
80
89
65
73
30
61
39
38
13
88
91
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.57
11 -0.53
12 -0.53
13 0.28
14 0.28
15 0.28
16 0.56
17 0.34
18 0.28
19 0.42
2 -0.36
20 0.14
21 -0.14
22 0.08
23 0.08
24 -0.14
25 0.66
26 -0.15
27 0.08
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 0.08
32 -0.15
33 0.08
4 -0.68
43 0.15
44 0.4
45 0.4
46 0.4
47 0.15
48 0.4
49 0.15
5 -0.68
50 0.15
51 0.5
52 0.15
53 0.45
54 0.45
55 0.45
6 -0.68
7 -0.68
8 -0.65
9 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 11 donor
1 12 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 9 donor
3 8 10 25 anion
6 1 13 14 15 16 17 rings
6 21 22 23 26 27 28 rings
6 24 29 30 31 32 33 rings
6 3 18 19 20 21 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
33
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7
> <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>
095A3B1C00000004
> <PUBCHEM_MMFF94_ENERGY>
101.1743
> <PUBCHEM_FEATURE_SELFOVERLAP>
106.738
> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 12116493683141695514
10439779 11 18195799885567576368
10675989 125 18198062465136556409
10811444 77 18261384491386059813
10838868 217 18189599593153064052
10937287 8 18412268345761100879
11059845 2 18339065104178936088
12107183 9 18335406981711963098
12133447 93 18340494456837832996
12403259 118 18335979852264455714
12422481 6 17894629231944539021
12633257 1 18261107474315629764
12788726 201 17980766257059992047
12925494 130 18411134740988949401
12978246 48 18265337385473042908
13560911 23 18042110102791395194
13617811 41 18050841423775678279
13965767 371 18187361008974503206
14020679 6 17676213467785142114
14040221 304 18127670692410076997
14117953 113 18265895765834540932
14790565 3 18412546534918791211
14848178 96 18343019948102541811
14950920 106 17022906799665117889
15064981 113 17560802182220241854
15082195 135 18340190918038967079
15238133 3 18260832614158124140
15274700 34 17823433746382619355
15297060 5 18201443570945725752
15320467 1 17978791538556096597
15448158 71 18341335586441157314
16112460 7 18340487759896966104
19246450 95 18045193013384287210
20715895 44 18339920420349636296
21033648 144 18337384934168015631
21133410 38 17838327481416196013
21315763 76 18339072692969786589
21859007 373 17388527216967025325
22311459 1 17908705025253764615
23522609 53 17823705351561608532
23559900 14 18128544773172067190
241686 156 18335701667169975060
245318 6 18262817223429162565
2748736 6 18271517598857652137
283562 15 18339076112223164155
3388396 114 16975035390705723492
3680242 22 18261672563152266768
376196 1 18342458118914928487
4144715 1 18336834199170766250
437795 96 18188203187821830085
474 4 18340769230731677031
5104073 3 18260546710179322171
5109719 28 18339371769022734721
6036956 94 17904202877678248669
6058803 2 18117548751362868106
6176135 31 18338237068274916833
6201320 77 15215242437899587090
6371009 1 18338785827571450495
6608658 132 17694224773633568390
6700243 42 16905563805404522150
7064713 232 18410292557830980620
7970288 3 8357954668591553913
9849439 229 18412834581427423729
9981440 41 18409733980344684155
> <PUBCHEM_SHAPE_MULTIPOLES>
608.69
15.33
5.87
1.37
1.13
2.3
-0.06
-16.73
4.21
1.8
-0.99
-0.34
-1.23
-1.39
> <PUBCHEM_SHAPE_SELFOVERLAP>
1329.607
> <PUBCHEM_SHAPE_VOLUME>
326.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$