7339
-OEChem-09032118363D
35 35 0 1 0 0 0 0 0999 V2000
-2.3831 -1.2726 -1.0468 P 0 0 2 0 0 0 0 0 0 0 0 0
4.7574 -1.1926 0.2738 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.1395 -0.2613 1.0852 P 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 0.0436 -0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6019 0.1343 -1.2201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4373 3.4564 0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5153 2.6037 -1.5039 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4592 -0.4472 -0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0005 -1.2131 0.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 -2.3743 -0.9171 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 -1.5685 -2.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2478 -1.7270 1.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7318 0.0393 0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3722 -2.2330 -0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3477 -0.8807 2.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4801 -0.7031 0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8254 1.2051 1.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 2.1768 0.4134 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6389 1.1000 -0.3412 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5101 2.0400 -0.1940 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6254 0.5241 -0.2711 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8200 0.5500 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 1.9540 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9947 1.4608 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3045 2.5207 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 0.1222 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 0.0927 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5311 1.3485 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3410 3.4307 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0312 2.0121 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7611 -2.6916 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8509 -2.2788 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6402 -0.1546 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9401 -0.4175 3.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3101 -0.2049 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
1 11 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 2 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 17 2 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 21 1 0 0 0 0
6 18 1 0 0 0 0
6 29 1 0 0 0 0
7 20 1 0 0 0 0
7 30 1 0 0 0 0
8 22 1 0 0 0 0
10 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7339
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
102
118
112
53
18
108
84
111
58
64
66
36
5
107
100
116
35
55
98
62
83
54
69
28
13
61
34
117
48
41
60
70
17
104
113
94
59
6
87
75
88
85
37
46
106
38
21
105
109
90
44
33
93
89
26
74
80
20
76
101
31
11
32
49
99
103
57
23
40
114
3
56
73
25
110
91
10
15
96
97
43
79
72
2
51
78
45
52
29
92
30
50
63
82
115
4
22
95
67
71
14
65
47
81
68
9
77
86
39
24
27
12
16
19
7
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.51
10 -0.77
11 -0.7
12 -0.77
13 -0.77
14 -0.7
15 -0.77
16 -0.77
17 -0.7
18 0.28
19 0.28
2 1.51
20 0.28
21 0.56
22 0.28
29 0.4
3 1.51
30 0.4
31 0.5
32 0.5
33 0.5
34 0.5
35 0.5
4 -0.56
5 -0.55
6 -0.68
7 -0.68
8 -0.55
9 -0.54
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 4 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
4 2 12 13 14 anion
4 3 15 16 17 anion
5 4 18 19 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <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>
00001CAB00000001
> <PUBCHEM_MMFF94_ENERGY>
-37.4443
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.304
> <PUBCHEM_SHAPE_FINGERPRINT>
11725454 13 13686020852123482491
12553582 1 18409439276747122122
12633257 1 17489594480104711625
12670546 177 12973881498876711826
12714826 92 17968086491457421212
12760667 363 18335414617678661274
13103583 49 18264510454414018449
13533116 47 18125436669012536151
13544653 18 18335693949656069252
14178342 30 17489592294056308359
14251764 30 16515982448795134179
14251764 38 13542473063376879075
14739800 52 16772102777121068608
15042514 8 18194967336010702636
15375462 189 18407758153437681992
15527383 91 18410576222903596745
15537594 2 18409167719082233966
15842332 3 17772192174278063861
173720 79 11239428229998973316
1813 80 18261120659860090316
19141452 34 18059853969463161694
193927 3 18114468885763859354
19784866 135 18260545593561443953
20281475 54 18339357590797730692
20645477 70 18046602754124907253
22950370 63 18409455777995259318
23175994 123 17967816067679352917
235170 7 15213297491771701538
23559900 14 17984122792288642222
23598288 3 17973708195684007594
23622692 88 17989209256694081189
25147074 1 17916021459197491509
2838139 119 12607401049108481714
314173 85 18341607105989351662
328317 168 9727633899312671306
351380 3 18335139761436418826
3759504 43 17754726131123074877
5104073 3 18058179508545011147
56633871 153 18202284662791890383
7097593 13 18197781217993825449
7615 1 17701256065073572325
> <PUBCHEM_SHAPE_MULTIPOLES>
382.13
11.15
2.85
1.57
5.75
1.58
0.32
-7.73
4.41
1.27
-0.54
-1.8
-0.59
-0.51
> <PUBCHEM_SHAPE_SELFOVERLAP>
725.137
> <PUBCHEM_SHAPE_VOLUME>
236.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$