11078743
  -OEChem-05072412483D

 59 58  0     1  0  0  0  0  0999 V2000
   -0.4906    1.2573   -1.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    2.9695    1.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133    2.9799   -0.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -2.5098   -2.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -2.8273    0.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    2.3222   -0.6647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3816    1.9722    0.5024 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0119    2.5023   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    1.7762    0.0874 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3544    0.9335    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304    0.7410   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    2.8016   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -0.3793    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    2.0174   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    1.4571    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844   -0.1826    1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    0.3972    1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133   -0.7164    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841   -1.4787    2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -2.8102   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -2.8585   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -2.0513    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -2.9390    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   -2.6864   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -2.6877   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    3.2409   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367    1.0290    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160    1.6270    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    3.3510    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    0.9985   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    1.6078    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2485    1.4271   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    0.2165   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.0619   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    3.7157   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774   -0.8754    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956   -1.0527    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    2.3220   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180    2.1822    2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    0.4998    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846    0.2986    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    0.4545   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    2.5840    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201    0.3504    2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    2.8214   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -0.7264    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831   -0.5422   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084   -1.2795    3.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126   -1.9683    3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413   -2.1731    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -1.8919   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -3.6413   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988   -2.0653    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -3.8101    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0723   -2.3312    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -3.8685    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -1.7373   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -3.5073   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -2.5030   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 42  1  0  0  0  0
  2  7  1  0  0  0  0
  2 43  1  0  0  0  0
  3  9  1  0  0  0  0
  3 45  1  0  0  0  0
  4 25  1  0  0  0  0
  4 59  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11078743

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
44
18
132
163
63
74
122
41
35
10
70
123
36
148
146
109
164
24
93
38
94
104
91
34
19
100
141
14
12
85
124
72
134
115
57
75
147
97
168
151
127
160
31
119
157
126
61
73
154
87
108
2
39
13
156
107
170
90
98
64
133
65
3
25
161
139
78
68
55
162
113
137
106
27
56
96
80
77
159
131
33
95
9
155
81
66
76
110
103
26
84
40
8
52
116
42
111
88
165
46
169
89
117
29
145
62
135
67
149
20
150
15
58
105
16
32
11
82
102
79
83
101
21
59
86
120
60
140
121
171
158
53
166
43
125
144
5
50
118
69
130
49
71
30
167
153
48
138
114
23
152
28
99
47
136
129
92
22
37
4
6
142
143
128
54
7
112
17
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.68
11 0.14
12 -0.29
14 -0.29
15 -0.29
17 -0.29
18 0.28
2 -0.68
20 0.14
22 -0.29
23 -0.29
24 0.06
25 0.66
3 -0.68
35 0.15
38 0.15
39 0.15
4 -0.65
42 0.4
43 0.4
44 0.15
45 0.4
5 -0.57
55 0.15
56 0.15
59 0.5
6 0.28
7 0.28
8 0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 19 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
4 20 21 23 24 hydrophobe
5 10 11 13 14 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A90C5700000001

> <PUBCHEM_MMFF94_ENERGY>
21.5599

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.959

> <PUBCHEM_SHAPE_FINGERPRINT>
10939801 23 18122908896180787160
11513181 2 17917164805657480951
12174731 88 18114731660189531730
12422481 6 18412823560694823490
12788726 201 18053402160049226316
12839892 36 18412832399330959773
12978246 48 18339652259882306479
13561361 72 18412266108299339414
14251757 5 16970018302063160581
14950920 106 17895474863729241978
16728300 4 18189331437133922515
19319366 153 17107353905541729876
229767 44 18339913888142703346
238918 7 18131353003431701230
3052486 1 18336839645209812206
338550 245 18337125543443577532
354706 109 17688561915383740024
373842 8 18337382739086747154
5085150 59 18339631266493613637
6287921 2 17912103663112887835
7064713 232 18272097084118288000

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
11.81
5.02
1.98
8.83
0.78
-0.4
3.75
-9.01
-2.26
1.27
2.59
0.47
-2.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.013

> <PUBCHEM_SHAPE_VOLUME>
296.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$