13856096
  -OEChem-10012102053D

 39 38  0     1  0  0  0  0  0999 V2000
    1.7819    1.2838    0.0306 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.1056   -0.4968    0.3204 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    1.0507    0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -0.0942    0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    2.3362    1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    1.7062   -1.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038   -2.0728    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -0.4703   -1.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    0.3512    1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    0.0596   -0.1881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9261    0.0569    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -0.9515   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    0.5348   -1.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -1.2703    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   -0.8270    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943   -0.0357    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -2.0562   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6094    0.0436    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1934    0.8518   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.1253    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    1.0723    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -1.9736    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -0.8540   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -0.0141   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    0.3930   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    1.6002   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -1.6138    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842   -1.4446    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -2.9872   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -1.8123   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380   -0.6331    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828    1.0599    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4301   -0.2320    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695    0.4927   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    0.9255   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4909    1.8732   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    3.2914    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614   -2.5395    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -0.6008   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  5 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13856096

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.51
10 0.42
12 0.14
14 -0.29
15 -0.29
16 -0.28
17 -0.3
18 0.14
19 0.14
2 1.51
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
37 0.5
38 0.5
39 0.5
4 -0.54
5 -0.77
6 -0.7
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 17 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 16 18 19 hydrophobe
4 2 7 8 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00D36D6000000001

> <PUBCHEM_MMFF94_ENERGY>
-13.7198

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.644

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17775280565544903793
11140007 195 18260544528488565180
11405975 8 18337394941394277251
12011746 2 18411708664367495174
12236239 1 16845570911907634439
12616971 3 17418094347711448081
12616999 72 10953732309479564808
13675066 3 18336543923483506977
14123238 8 8790887376380790971
14251718 22 10663817473588544073
14251758 9 18408600366591583917
14251764 18 18334295422173062939
14341114 176 18335141973069906011
14573314 32 18114458981474270965
17349148 13 18201720639607457683
19784866 9 18201721747656558443
20645477 70 18272092724800315911
21054139 6 17203312452049080119
21279426 13 18192427472602857167
212847 35 18340211877078463969
23402539 116 15554442990502048089
23557571 272 17676206845472897141
23558518 356 17907007740019117894
23559900 14 18339081595988410017
23622692 88 17846777438432652284
4072396 5 17704073971588731315
42630746 31 17988928851116949535
465052 167 18186526505054951370
5104073 3 18341334508831621771
59755656 215 18342462491385983383
633830 44 17313098717793576707
9999458 23 18410576214371431246

> <PUBCHEM_SHAPE_MULTIPOLES>
357.62
12.57
1.79
1.24
11.71
0.01
-0.31
0.57
3.21
-1.71
-0.03
-0.28
-0.24
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.602

> <PUBCHEM_SHAPE_VOLUME>
226.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$