131751914
-OEChem-09042107213D
40 40 0 1 0 0 0 0 0999 V2000
0.8145 0.9483 1.7291 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 2.9515 0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 -1.5594 -1.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8542 0.8779 0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4704 -1.1878 -0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1046 1.0494 -0.3401 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2221 0.1528 0.6072 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7307 0.1736 -1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2753 2.1712 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 -1.0753 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 1.7643 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4648 -1.0248 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 -0.3060 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0227 -1.5997 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 -1.7288 2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2773 0.0493 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5610 -0.3529 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 -1.2423 -1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6883 0.1148 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0708 -0.1764 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4478 0.7647 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 -0.1992 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4796 1.7758 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9102 2.8150 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8554 2.4276 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8531 2.3768 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9155 1.0557 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 -0.9615 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5556 -2.4771 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 1.8266 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6640 -1.0462 3.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 -2.6390 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4789 -2.0094 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3812 0.7003 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1858 3.6545 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4917 -1.4013 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 -0.7985 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1125 -2.2267 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6249 0.7853 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7892 0.7369 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 30 1 0 0 0 0
2 9 1 0 0 0 0
2 35 1 0 0 0 0
3 12 2 0 0 0 0
4 20 1 0 0 0 0
4 40 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131751914
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
36
43
50
72
51
68
21
87
47
12
45
54
37
13
39
64
18
78
58
73
84
60
40
33
56
29
17
23
61
71
22
2
28
55
16
69
83
19
76
77
15
70
31
11
63
5
82
10
66
90
8
46
20
34
81
4
32
62
41
49
3
53
79
65
59
74
26
88
30
85
6
57
7
27
38
86
48
44
75
25
67
52
9
35
24
80
89
14
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 -0.28
12 0.49
13 -0.29
14 -0.14
15 0.14
16 -0.15
17 -0.14
18 0.14
19 -0.14
2 -0.68
20 0.71
28 0.15
29 0.15
3 -0.57
30 0.4
34 0.15
35 0.4
39 0.15
4 -0.65
40 0.5
5 -0.57
7 0.56
8 0.06
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 20 anion
6 6 7 8 10 12 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
20
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
5
> <PUBCHEM_CONFORMER_ID>
07DA5FEA00000001
> <PUBCHEM_MMFF94_ENERGY>
54.7559
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.822
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17312824892380421577
10498660 4 13768197260494415919
10906281 52 18117570728584096676
11140007 195 17775284915660764581
12553582 1 18336815399397070519
12617007 42 18411149017285752564
12730499 353 16805619061326461747
128620 24 12829491441747765791
13167823 11 18411979209095581583
14115302 16 17632861936131015439
14863182 85 17968927601195729146
15210252 30 16733274490401150132
16752209 62 17916585332964228073
16945 1 17385726889736514372
17844677 252 18410863174786289289
1813 80 18270405984180613534
18186145 218 18260822718194992159
19078846 21 18263073328070712377
19784866 140 18042412339534668262
20645477 70 18413108376739092695
21503847 285 18333734624114645725
21637258 2 17560240194318746022
22289505 5 17894904092929738845
2255824 54 18261669367385420435
23558518 356 17539127667809144394
23559900 14 16845573140626291873
23590187 302 18040719160009538935
3060560 45 17894910758708601090
34934 24 18271523216505978956
427121 178 10737294566886203924
474 4 18043810016234608005
522135 26 18259702285581057179
5374978 207 12035440636884365159
54040823 5 17274547632463171744
633830 44 18041563653875367303
7364860 26 18270961353358573072
90127 26 18408890642214766449
9971528 1 18343019995046761364
9981440 41 17333926951021378296
> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
9.59
2.15
1.55
16.59
1.03
-0.17
-1.7
2.34
-1.99
-0.33
-1.12
-0.64
-0.39
> <PUBCHEM_SHAPE_SELFOVERLAP>
785.725
> <PUBCHEM_SHAPE_VOLUME>
217.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$