7016114
  -OEChem-12282218423D

 41 40  0     1  0  0  0  0  0999 V2000
    5.3302   -0.2926   -0.2069 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415   -1.2216    1.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778    2.4081   -1.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430    3.3024    0.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -0.0063   -0.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -3.2281   -0.4646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4220    1.1595    0.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.7524   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -1.8544   -0.5476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9551   -0.3248   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    0.9417    0.5553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4574   -0.2861   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -1.0182    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    0.4202    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958    1.1422   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    0.3410   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    2.3253   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -2.0558   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666   -2.3971   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -2.1369    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -1.4946   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    0.3294    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    0.0718   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    1.0635    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458   -0.7086    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874   -0.9173   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    1.0888    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -0.5648    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    0.0789   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    1.5661   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710    1.7752    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -3.2635   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -3.8191   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -0.2865   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    1.3386   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7764    2.1101    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9248    0.5959   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    3.3197   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603   -2.6228   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -2.3724   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631   -2.2870    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4 17  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7016114

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.46
11 0.36
13 0.57
15 0.27
16 0.23
17 0.66
18 0.23
2 -0.57
29 0.37
3 -0.65
32 0.36
33 0.36
36 0.36
37 0.36
38 0.5
4 -0.57
5 -0.73
6 -0.99
7 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
3 3 4 17 anion

> <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>
006B0EB200000001

> <PUBCHEM_MMFF94_ENERGY>
15.7225

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16950556706112670657
10447042 23 10087644758618827985
11458722 120 18408885122559383054
13177829 73 18271807887143917337
13583140 156 16842186786668001744
15099037 51 18411418423077482294
15531645 54 18342458123135204710
1601671 61 18408600331730678922
17834072 8 18272934912057826358
18186145 218 17970051434668588599
18335252 114 18339914927830516717
20286276 3 18122066674125740222
20832881 197 18335420145443678018
21285901 2 18268718216704667830
21503847 285 18261388987952619353
21524375 3 18335697291267563631
23402539 116 18060132150542451277
23558518 356 17901382616998537627
23559900 14 17988357182938722952
3084891 8 18195529194862868566
347723 3 18411418384575738138
6328613 192 18339085994536496628
633830 44 18115299106862681515
7164475 11 17837200846478420015
7832392 63 18265044923927843029
81228 2 18334017156091232888
9981440 41 17258487272090659960

> <PUBCHEM_SHAPE_MULTIPOLES>
341.73
11.33
3.11
0.91
7.65
0.55
-0.14
0.95
0.58
-1.06
0.36
-0.21
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.49

> <PUBCHEM_SHAPE_VOLUME>
216.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$