8072387
  -OEChem-05062422573D

 40 42  0     0  0  0  0  0  0999 V2000
    2.3188    1.8008   -0.0460 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.9561   -0.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -3.1181   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    3.0931   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145   -0.2203   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    2.4275   -1.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    0.7158   -0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.2326    0.9395 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   -1.0686   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -1.6158    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969    0.2622    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -0.5471   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    1.3495   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    0.7972   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -0.7441   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.4484   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -2.0226   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643    1.9781   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    1.9107   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002    1.0201    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -0.2842    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199   -1.5875    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8539   -2.3750   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6265   -1.4967   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728   -0.9157   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741   -1.8076   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -2.4286   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478   -2.0372    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103    0.6038    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    0.1026    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.7158   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    2.1962    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -0.0929   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -2.8487   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002    0.9998    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561    1.8512    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    0.8464    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -1.9297    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231   -3.4482   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3406   -1.6146   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 19  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8072387

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
76
38
102
72
3
113
123
117
89
52
43
18
2
66
112
75
125
84
14
79
98
61
45
122
88
26
103
71
15
27
111
82
34
119
16
87
7
59
74
86
78
17
30
100
11
124
115
25
55
70
93
92
39
9
105
60
37
114
99
65
5
94
42
95
101
41
118
58
91
63
8
67
104
81
4
77
23
19
109
12
53
121
22
6
35
36
90
64
108
10
49
96
33
80
68
62
29
24
106
20
69
107
85
50
83
40
110
116
73
54
13
28
31
44
51
56
21
120
57
48
97
46
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.18
12 -0.18
13 0.18
14 -0.14
15 -0.09
16 0.1
17 0.81
18 0.63
19 0.63
2 -0.65
20 0.48
21 -0.04
22 -0.15
23 -0.15
24 -0.01
3 -0.57
33 0.37
34 0.5
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.28
6 -0.57
7 -0.49
8 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 2 3 17 anion
5 1 12 14 15 16 rings
5 5 21 22 23 24 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
8

> <PUBCHEM_CONFORMER_ID>
007B2CC300000001

> <PUBCHEM_MMFF94_ENERGY>
31.8574

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.945

> <PUBCHEM_SHAPE_FINGERPRINT>
11488393 25 17344647945506931302
11552529 35 18131351874050117313
12596602 18 17418377995308511064
13402501 40 18408604790234033283
13631057 29 18272367598955559579
13862211 1 18409446981960337434
13911882 115 17988371390237227742
1454969 45 18335704992154618052
14787075 74 18409733971437776888
15196674 1 18411421695773821128
15352361 1 18410293636062833507
15415430 10 18412265051779452753
15880784 105 18202570570147749193
17349148 13 17822301162557006964
17857418 61 18408885135365040377
17980427 23 17241060828617691436
19591789 44 18411701002034627348
20028762 73 18272088301406657134
21197605 99 18270684293793164478
21236236 1 18412827975519952139
21673915 165 18412546513486159059
23402539 116 17967254182661802881
23559900 14 18340477976526182713
2871803 45 18334290972576407779
350125 39 18410574033045249740
392239 28 18272658934760866856
46194498 28 17387685253569657349
474229 33 18410575102175387410
5104073 3 18342452591713336808
59755656 215 18409168809882575526
6431902 208 18409731798427229963
7495541 125 18060418036598651512
9996256 80 18341613698864618150

> <PUBCHEM_SHAPE_MULTIPOLES>
458.45
14.2
3.13
0.81
1.78
0.02
0.03
5.07
-0.15
1.07
-0.3
0.74
-0.1
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.745

> <PUBCHEM_SHAPE_VOLUME>
255.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$