7016103
-OEChem-12282218343D
43 42 0 1 0 0 0 0 0999 V2000
-0.1929 -1.3618 1.6850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9842 2.2785 -1.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2454 3.0141 0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6842 -0.1713 -0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5794 -3.2959 -0.4938 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2351 1.5359 0.1588 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 0.0561 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5578 0.6942 0.6549 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6656 -0.5737 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9604 -1.8863 -0.5558 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4525 -1.6734 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8845 -0.2054 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1258 -1.1360 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3850 -0.0547 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9089 0.5050 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9923 -1.2371 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6540 2.0991 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8085 1.4127 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5934 0.7903 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7923 -0.7441 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0757 0.8377 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 -1.3500 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7467 -1.5194 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 -2.0625 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0454 -2.2577 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 0.3911 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6432 0.1958 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6814 -0.0613 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6272 -0.4814 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9472 -0.6271 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3899 1.3921 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5629 0.1229 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 0.8021 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6973 -0.5096 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8374 -2.0222 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4558 -1.6977 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2514 1.9873 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5885 1.8427 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3910 -3.4009 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1381 -3.8301 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5119 2.5132 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7657 1.0279 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0521 3.2019 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 17 1 0 0 0 0
2 43 1 0 0 0 0
3 17 2 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 10 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 18 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 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 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7016103
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
96
73
11
88
61
22
69
87
72
4
100
75
91
89
92
31
78
93
58
106
17
110
23
84
109
29
19
112
111
5
56
20
94
79
6
103
80
108
14
81
50
41
45
55
63
105
42
64
51
65
8
12
43
37
3
86
70
13
38
44
90
101
54
60
83
67
35
53
85
32
33
48
36
62
102
7
99
46
59
82
95
18
24
104
9
47
98
107
71
16
2
49
30
39
26
66
77
40
10
27
74
28
21
97
34
68
52
25
57
76
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.33
13 0.57
17 0.66
18 0.27
2 -0.65
28 0.37
3 -0.57
39 0.36
4 -0.73
40 0.36
41 0.36
42 0.36
43 0.5
5 -0.99
6 -0.99
8 0.36
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 2 3 17 anion
3 9 15 16 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
2
> <PUBCHEM_CONFORMER_ID>
006B0EA700000001
> <PUBCHEM_MMFF94_ENERGY>
16.3194
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17095519600473685641
10447042 23 10303810943583639385
11458722 120 18335137562054187730
116883 192 18272377434420390788
12596602 18 13840272455492750597
13177829 73 18271806770447119641
15099037 51 18412825776396560799
15295992 7 18187369873718112257
1601671 61 18337106765683002539
17834072 8 18131635560307172751
18186145 218 18115293596440648831
19078846 21 18188475969694309154
20653085 51 18265614462556470395
21069387 34 16271659948232727734
212847 35 18334296456933257124
21285901 2 18197507229376967774
21401589 2 12975595792650700454
21503847 285 18334572456116984681
21524375 3 18334853927120572215
22079108 93 10881696732045480382
23402539 116 18060128830495892623
23558518 356 18046342204440488883
23559900 14 17917426566844383402
3084891 8 18124316008575268366
347723 3 18339641144554534338
3797600 57 10953731223216686566
543358 83 18337958990965035540
633830 44 18261104218614517335
7164475 11 17910100644964257647
74978 22 18268712895087498818
7832392 63 18265047114419173388
9882013 296 9655585101584095494
9981440 41 17474377458278127168
> <PUBCHEM_SHAPE_MULTIPOLES>
337.88
10.29
2.92
1.03
9.84
0.2
-0.06
3.47
0.87
0.05
0.18
-0.65
0
-0.18
> <PUBCHEM_SHAPE_SELFOVERLAP>
639.738
> <PUBCHEM_SHAPE_VOLUME>
208.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$