116706
  -OEChem-10101916313D

 46 45  0     1  0  0  0  0  0999 V2000
   -0.0122   -0.3400   -0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -0.8510    0.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -0.4811   -0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -1.0846    1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -0.0723   -0.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7243   -0.4459    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516    1.4055   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -0.2125   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137   -0.4850    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2771   -0.5702    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -0.2151   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    2.4259    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    1.3056   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5401   -0.3164   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582   -0.5738    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -0.7744   -1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    1.9622    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -0.6768    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -0.6677   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -1.5083    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7935    0.1099    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    1.5702   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466    1.6131   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342   -0.8004   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571    0.8406   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    0.1127    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -1.5391    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469   -1.6277    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297    0.0111    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    3.4384   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    2.3522    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    2.3099    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    1.7914   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006    1.5422   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4258   -0.5902    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5394   -0.9088   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6237    0.7406   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225   -0.0659   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377   -1.6548    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -0.3204    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -0.4917   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792   -0.4120   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -1.8701   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    1.8920    1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633    3.0259    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    1.5089    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  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
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
116706

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
11 0.28
18 0.87
2 -0.28
3 -0.15
4 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 14 hydrophobe
1 17 hydrophobe
3 11 15 16 hydrophobe
5 5 6 7 8 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001C7E200000001

> <PUBCHEM_MMFF94_ENERGY>
23.8571

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18272934954975974114
12166972 35 17458346342495318100
12916748 109 18413109442165067614
13081056 2 18412262839665618868
13533116 47 17531517694409293939
13551218 46 11240011031328523541
14123256 10 18186802478536894511
1420 363 18334862723102623251
14251764 18 17967251975844847010
17834072 33 18411417319497682015
17834076 25 17022902350522032383
17844677 252 18130515149379265776
18006028 8 18343017797083575109
1813 80 14476966700637714680
18186145 218 18341059553636046466
19489759 90 13190339059134660615
200 152 17967813838902581903
20281389 69 12324235067033860167
20645477 70 16916797228169118302
21652331 79 18411134757678246888
221357 26 18343867710307061352
2297311 6 18272939297762689629
23035841 295 18411699894460981915
23352939 185 18059860588498551017
23402539 116 18260546753614154847
23557571 272 18272658908822108069
34797466 226 18202570595996745588
3545911 37 17676205766808656835
4325135 7 17988925586793812645
4463277 17 18410292511113873733
5281201 14 18059582352042861780
54446538 1 18413389825930253136
5486654 2 18040438806652587723
59755656 520 16443061729555941363

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
16.94
1.62
1.1
14.85
1.35
0.11
-2.21
2.12
-0.67
-0.17
-0.96
-0.17
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.846

> <PUBCHEM_SHAPE_VOLUME>
218.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$