65067236
  -OEChem-04262413063D

 37 38  0     1  0  0  0  0  0999 V2000
   -1.7855   -1.6095   -1.1066 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    2.0695   -0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    2.2299    1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -1.5467   -0.3660 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0896   -0.2682    0.9835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -2.0962    0.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2026   -0.3893    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    0.5079   -0.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7388   -1.2617    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -2.2240    1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.5727   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    1.0370   -1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    1.6844    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -0.3242   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    0.2797    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    0.1177   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    1.3643    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865    1.1927   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    1.8094    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -3.1065    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    0.2482    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485   -0.6755    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -0.0610   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024   -1.2684    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043   -2.8146    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -2.7561    2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -3.4666   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -2.8787    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -2.2217   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    1.7295   -2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    0.2258   -2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    1.5839   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -0.3589   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781    1.8534    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186    1.5505   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7001    2.6442    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    2.8247    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 37  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65067236

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
71
134
28
109
127
147
103
37
149
49
97
116
36
129
105
26
124
66
91
135
93
60
58
133
14
92
57
110
86
39
4
25
70
48
96
114
145
77
136
123
33
101
54
74
35
87
7
144
3
16
65
94
69
31
6
12
61
131
90
11
64
78
47
32
89
112
8
10
108
113
27
59
143
79
15
148
81
50
138
142
76
38
122
62
68
40
99
106
132
18
29
126
19
84
137
107
55
119
21
44
56
73
111
41
100
67
95
115
98
63
46
45
51
128
17
118
20
141
88
22
120
34
13
130
72
9
80
30
42
5
140
125
85
23
139
75
83
121
146
43
53
117
24
102
52
104
82

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
11 0.27
13 0.66
14 0.04
15 0.23
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.81
5 -0.57
6 0.45
7 0.27
8 0.06
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 13 anion
5 1 5 9 14 15 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03E0D8E400000001

> <PUBCHEM_MMFF94_ENERGY>
38.7459

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17967808323969304178
10498660 4 18272087227369102353
11640471 11 18409726274724461711
12403259 327 15068633698769493613
12670545 47 16805619027330830287
12892183 10 13407069331934377300
13134695 92 18047756992564267238
13464514 151 18341902900439794090
13590594 115 17977671905406452272
14115302 16 17274251721859260343
14123255 52 18411138060407565428
14250199 8 18268997496536513935
14251764 30 11603364401651170616
14251764 38 17912074255572870912
14251764 75 18271542909184934273
14787075 74 18118967134047102235
15342168 16 18186809097049947069
17980427 23 17913453949423492514
1798214 55 18333736835632426164
1813 80 17688301292384223466
18186145 218 18041565724255565791
19752476 56 18271812276458263824
19765921 60 18336540598957592419
21033648 29 16951130556666994981
21401589 2 18263932209697336848
21475661 188 17168418239155304269
21503847 285 18191873327153245711
21524375 3 18335418019276760010
21864079 5 18129390302182639457
2255824 54 18267018354005658419
22749437 52 18335985366886412845
23557571 272 18057326303994986943
23558518 356 18042129919570778874
23559900 14 17845643734053651527
3472631 163 18060423474238634325
4028521 119 18272653497147516708
43658 37 18411979178360533657
474 4 18186240645042842245
495365 180 16372400373761993891
526903 126 18198901590240711641
5895379 119 17272858602035141648
6328613 192 18189058750224561596
633830 44 18266740182565088815
84936 182 18342737407973844392
9971528 1 18055629521789426542
9981440 41 18196644323350513930

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
8.74
2.81
1.42
2.3
0.34
0.04
-6.69
-1.31
-2.62
0.43
0.02
0.14
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.727

> <PUBCHEM_SHAPE_VOLUME>
217.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$