51045112
  -OEChem-04192411213D

 50 52  0     1  0  0  0  0  0999 V2000
    0.0163   -1.5297   -1.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    2.0748    1.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    2.8002   -0.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -2.0137    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    0.8643   -1.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    1.7828    0.9622 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    2.2855    0.5906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.7584   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    2.5777   -0.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5830    0.2723   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    0.5891   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    0.8623    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -0.3021   -2.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    4.0967   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -0.6991   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    0.4724    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -1.0754   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044   -0.5014    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    2.4240    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -2.1432   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -2.3848    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -2.5267   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -3.0100    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883   -3.1520   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -3.3936    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    2.1681    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.2971    2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    2.3914   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302    0.0943   -2.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    1.5393   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -0.5178   -3.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    0.2045   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225    4.3711   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    4.6623   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    4.4178    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -1.1526   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    1.9885    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759    0.9120    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177   -1.8300   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5454   -0.8148    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -2.3520   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -3.2290    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123   -3.4521   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -3.8806    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    1.4940    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771    3.2002    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652    1.8646    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252   -3.3744    2.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -1.7500    3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.9357    2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51045112

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
175
83
138
126
121
129
139
182
73
115
94
108
56
88
106
161
164
123
185
7
125
143
105
155
92
111
89
67
152
103
116
174
104
160
162
158
156
31
25
177
119
44
36
113
49
58
26
12
14
120
75
172
136
144
18
179
187
146
188
100
114
59
107
76
163
127
16
34
13
62
17
110
93
149
46
24
72
167
124
171
128
117
147
170
20
84
70
86
61
19
98
159
42
95
65
82
21
22
118
15
45
51
99
150
97
8
142
145
35
109
33
37
41
184
32
102
137
132
68
154
101
85
39
5
43
180
79
91
50
55
6
112
77
134
53
4
27
23
183
63
90
38
28
130
47
48
148
87
29
54
64
9
151
2
74
189
168
57
135
80
173
181
141
3
178
133
186
176
165
131
11
140
122
157
166
78
81
30
169
153
10
66
40
96
60
52
71
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 -0.15
11 0.26
12 0.23
13 0.28
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.78
2 -0.43
20 0.08
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
27 0.28
3 -0.57
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 0.05
6 -0.57
7 -0.73
8 0.01
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
3 5 6 8 cation
5 5 6 8 10 12 rings
6 10 12 15 16 17 18 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
030AE2F800000001

> <PUBCHEM_MMFF94_ENERGY>
68.8235

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.707

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18041558014773712573
12156800 1 16083936033376885234
12422481 6 17912329110769120674
13032168 30 17534924982196712747
133893 2 18268404898413299261
14787075 74 18189917352129367062
14910302 57 13264883718421117952
19930381 70 18409164398549781314
20028762 73 17694506244737551023
20764821 26 18192448574067371782
20905425 154 18270125587108903460
21421861 104 18270701791732196985
23419403 2 18188197694357386613
23728640 28 17766551731246191096
3411729 13 18272379672014047009
35225 105 17684920693686266660
392239 28 18118127970330400514
57527452 28 16612150180529620410
6287921 2 17988635255795328898

> <PUBCHEM_SHAPE_MULTIPOLES>
517.23
7.14
5.08
2.02
2.34
2.07
0.21
-1.02
-2.26
-6.13
-0.88
-0.01
-0.78
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1103.318

> <PUBCHEM_SHAPE_VOLUME>
289.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$