2743870
  -OEChem-04182419023D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.6573   -0.9159    1.8390 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.4851    1.4062 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    0.5300   -1.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    0.1874   -1.6228 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0566   -0.0294    0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    0.2216    0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492   -1.5416   -0.8457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -1.9885   -0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -0.4678   -0.4997 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389   -0.0120   -0.4391 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3713    1.5751    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -0.9210    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -0.1615   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    2.2752   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -0.6088    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -0.2154   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -0.2402   -1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    2.7979    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248    2.1055    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018    1.5486    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257   -2.1803   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    2.3744   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -0.0973   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    3.2990   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    2.7351    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
2743870

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
88
61
107
79
49
6
99
71
76
98
55
37
58
105
77
84
44
83
51
85
78
64
2
108
106
87
86
100
90
39
9
67
43
54
18
33
36
97
57
82
53
109
4
104
13
74
69
52
96
93
73
35
48
70
16
102
45
30
101
80
62
3
81
26
72
27
12
63
29
56
7
34
5
41
95
103
42
47
40
91
22
94
60
65
19
11
25
14
75
21
46
89
59
24
8
20
31
10
68
38
23
15
28
17
50
92
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.2
10 0.96
11 0.44
12 0.65
13 0.69
14 -0.29
15 0.43
16 0.12
17 0.08
18 -0.3
2 -0.08
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.52
5 -0.52
6 -0.42
7 -0.37
8 -0.51
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 18 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 7 donor
1 9 acceptor
5 2 9 15 16 17 rings
5 6 7 8 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0029DE3E00000001

> <PUBCHEM_MMFF94_ENERGY>
31.6461

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.751

> <PUBCHEM_SHAPE_FINGERPRINT>
11640471 11 17677895630223082857
12670546 56 18337382752477616314
13675066 3 13912326802514082386
15775835 57 17530960263741801439
16945 1 18412539899573997267
17357779 13 17989196062391173389
192875 21 18040718069568205708
19489759 90 18411697673941498898
19765921 60 17458334213823801843
19862831 5 18040433291402610254
200 152 18187359948006687502
20300324 65 18412826888840368320
20871999 31 18342732975852918557
2306618 200 17313106349728922085
23402539 116 18341607122652405631
23557571 272 18060417997674835912
23559900 14 18410006646559085706
4028521 119 18334009467345158461
465052 167 12678596751238425453
81228 2 18269841934636560241

> <PUBCHEM_SHAPE_MULTIPOLES>
335.62
7.89
2.02
1.44
6.78
1.39
0.14
-0.36
-3.19
-1.74
0.4
0.28
-0.23
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.845

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$