71060293
  -OEChem-04262421103D

 75 79  0     1  0  0  0  0  0999 V2000
   -7.7815   -3.8056    0.3069 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    2.5522   -0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900    0.5062    1.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    2.3554   -1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    2.8484   -0.1686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -0.3476    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770    0.8487    0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985   -2.4589   -1.9116 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    4.3523   -0.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    0.6199   -0.1582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4196    0.7188    0.5378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0856    0.0680   -1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -0.1778    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981    2.0227   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    2.1120   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -0.1187   -2.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -0.9445   -1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209   -0.4941    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    0.0042    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    4.2846   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2671   -0.6091   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060   -1.4981    1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -0.2514   -0.0500 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134   -1.6083    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981   -1.7278   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -2.6169    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -2.7318    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -1.8996   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    2.0921   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212   -1.8144    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    3.1190    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620   -2.2981   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303   -2.1703   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736    2.6214    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    3.4496    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142   -1.4675    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133   -2.1967   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953   -1.4895    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6790   -1.8488    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393    0.9142    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5810   -0.9102   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -1.1891    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    0.3064    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4627    1.9518   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7004    2.4856    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -0.6155   -3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    0.8589   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1680   -1.0953   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    4.6965    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    4.7270   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248    4.5074   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774    0.1347   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776   -1.4202    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -0.1572   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -2.4015    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -1.6676    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8317   -1.8205   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9486   -3.3982    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    0.7246    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -2.4814   -2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -2.7474   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    3.3975    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    1.7536    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3172   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    4.2599    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    2.5839    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    3.7570    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406   -1.1824    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    4.6991   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.1618   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9022   -2.4762   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812   -1.2220    2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7478   -1.8588    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4 29  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 29  1  0  0  0  0
  7 61  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 63  1  0  0  0  0
  9 31  1  0  0  0  0
  9 71  1  0  0  0  0
  9 72  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  1  0  0  0  0
 21 54  1  0  0  0  0
 22 26  2  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 24 28  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  2  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 36  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 62  1  0  0  0  0
 33 37  2  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 36 38  1  0  0  0  0
 36 70  1  0  0  0  0
 37 39  1  0  0  0  0
 37 73  1  0  0  0  0
 38 39  2  0  0  0  0
 38 74  1  0  0  0  0
 39 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71060293

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
208
119
117
163
30
133
166
103
66
196
15
149
32
141
162
188
23
80
164
106
148
98
155
130
214
109
206
34
93
194
59
173
150
8
135
90
144
158
152
210
61
107
60
65
125
41
69
16
63
105
215
114
9
95
43
122
138
191
21
31
205
37
97
172
174
55
58
157
127
112
116
151
108
200
110
168
187
182
153
4
57
118
104
165
186
154
53
3
204
18
48
169
161
189
192
184
216
87
113
195
121
47
35
14
62
70
67
136
81
25
44
199
131
139
84
86
45
39
175
120
167
128
183
145
77
132
171
19
101
170
71
20
102
13
36
123
156
100
91
99
88
146
38
211
96
75
198
137
42
177
68
82
28
129
176
74
212
126
27
213
115
12
203
185
72
7
33
89
178
52
17
142
197
140
29
147
76
201
193
202
11
179
50
85
26
6
56
207
73
124
83
134
181
78
209
49
22
2
54
10
46
92
94
160
79
24
5
190
51
180
40
111
64
159
143

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.19
10 0.06
11 0.14
13 0.3
14 0.3
15 0.57
17 0.3
18 -0.14
19 0.57
2 -0.57
20 0.3
21 -0.15
22 -0.15
23 0.36
24 0.18
25 -0.15
26 -0.15
27 0.19
28 -0.18
29 0.57
3 -0.57
31 0.33
32 -0.3
33 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.57
5 -0.66
54 0.15
55 0.15
59 0.15
6 -0.66
60 0.15
61 0.37
62 0.15
63 0.27
7 -0.73
70 0.15
71 0.36
72 0.36
73 0.15
74 0.15
75 0.15
8 0.03
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
1 8 cation
1 8 donor
1 9 cation
1 9 donor
3 31 34 35 hydrophobe
5 5 10 11 14 15 rings
5 8 28 30 32 33 rings
6 18 21 22 25 26 27 rings
6 30 33 36 37 38 39 rings
6 6 10 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043C4B4500000001

> <PUBCHEM_MMFF94_ENERGY>
93.9298

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.144

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18409167710170727773
11135609 12 18272363200656393210
11963148 33 18048312537915157011
12107698 1 18409166593251552577
12633046 712 17971738991760099223
12717326 120 17314514922919499298
13560911 23 18336821992361501601
13782708 43 18186523197946074747
13811026 1 18410849954001291497
14068700 675 18186804695225621447
14955137 171 18129946663624183694
15021287 119 18201431467695970511
15183329 4 16660652817281962954
15444296 7 17989483048275233526
15849732 13 17845647054416195302
15911013 46 18113338609154246971
17844677 252 18411141311935159457
18393751 57 17693080177813960816
19841028 212 18335138756672697211
21033648 29 17415536754293775666
21779490 94 18130494332717833296
23522609 53 17315948501656663324
23559900 14 18335416825507804417
24771750 20 18266469883447022804
249057 25 17458921348532715598
4112364 45 17489016180645147016
4144715 1 18126011468252920669
46194498 28 18412825785308067078
504579 68 11819268936844019746
5104073 3 18341902891913566401
57527293 21 18058745697167400247
5912855 24 17699842118769302655
6009941 240 18196369221625085424
6086070 43 17604415324026272029
6698420 124 17625549982629060697
9962374 69 18272079552125680550

> <PUBCHEM_SHAPE_MULTIPOLES>
752.82
20.99
4.91
1.56
2.45
4.31
0.15
-19.04
-3.43
0.02
-0.12
-0.8
-0.51
2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1629.827

> <PUBCHEM_SHAPE_VOLUME>
414.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$