102165199
  -OEChem-12171808073D

 38 39  0     1  0  0  0  0  0999 V2000
   -4.3831   -0.8460   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792   -2.0076    0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -0.3225   -0.8735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9865    0.4627    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363   -1.0864   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -0.1781   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.9036   -0.0820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8021   -0.0734   -0.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5137    0.5154    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143    1.5698   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    1.3035    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -1.1890    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.7862   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    2.1388   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.0343    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    1.3684   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091   -0.0085   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -1.6134    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -1.8647   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    0.2480   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    0.6634    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -1.8650   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    0.0476   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    2.5394   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -0.4344    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    1.2872    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433    0.7656    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2353    1.4732   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104    1.5652    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279    1.2171    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    1.8734   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -0.3060    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -1.9487    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -1.5773    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    3.0213    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.5005   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765   -0.4777    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758    1.9443    0.0348 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
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102165199

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
114
40
117
126
111
89
136
70
141
11
31
72
150
66
122
140
145
130
123
12
42
135
46
108
151
148
75
121
133
60
85
103
17
18
77
69
93
153
99
61
76
39
79
3
10
22
124
142
84
88
97
128
8
43
115
100
102
23
92
33
73
48
80
4
154
54
146
59
82
67
139
96
118
149
137
47
13
138
127
101
24
107
34
116
105
87
98
90
9
131
44
78
35
19
26
2
83
129
55
156
25
109
110
143
65
14
119
147
120
134
113
58
152
32
50
112
132
91
16
104
37
63
144
30
5
52
125
74
86
41
45
94
53
155
20
27
36
62
7
81
95
38
29
15
71
64
68
6
49
106
28
56
21
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.3
10 0.09
13 0.49
14 0.14
15 -0.14
16 -0.29
17 0.1
2 -0.57
3 -0.05
37 0.15
38 0.15
4 -0.04
5 0.09
8 0.06
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 4 9 10 hydrophobe
6 8 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0616EACF00000001

> <PUBCHEM_MMFF94_ENERGY>
28.1178

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18411705395543623545
10366900 7 17167858677846305841
11089746 13 18262788580624282549
11132069 177 16660644081059532555
11471102 20 18410291428449617492
12107183 9 17909834223921369819
13675066 3 18040439884309174591
15196674 1 18411980265187921013
15239154 128 18342177773571937333
15442244 35 18198345061405634040
17834072 32 18197782098937245113
17834072 33 18342451582385413831
18186145 218 18260827107345639622
20233049 118 16845853494701025546
20279233 1 15719388426397885603
20645477 70 18412825755238566958
20832881 197 18043250133251794234
21503847 285 18335139756597885620
21652331 79 18410011027130835013
22854114 59 17458343048392194143
231179 274 18335135371605010165
23402539 116 18059849571500832180
23402655 69 18342738537592623068
23557571 272 13542466449548644611
23559900 14 17988363672276130574
25 1 18335136535883902182
3268164 11 15195286396307958369
4047638 21 18261392278192609750
4214541 1 18413387653003628183
474 4 18262517129811245916
5104073 3 18409165511051858387
543358 83 18341898476517919286
602551 16 15719684258949029656
633830 44 18187080658925614135
77779 3 18411981377499937791
8272917 22 18271529710681257590
90127 26 18260838068091505889
9971528 1 18201999885601805542

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
10.33
1.81
1.01
5.5
0.37
-0.35
3.31
0.22
-1.13
-0.02
0.69
-0.11
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.325

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$