51360330
  -OEChem-04262410183D

 66 72  0     1  0  0  0  0  0999 V2000
    2.7691    1.5059   -1.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451    2.1407    1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912   -5.3207   -2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.5802    0.6568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651    0.4765    0.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1870    1.4111    0.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -1.5023    1.9340 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.3167    3.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -1.7311    3.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -0.6151    3.8514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720    0.1547   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    1.3786   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -0.3985    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    1.0755   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.6437    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    0.3431    0.5575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3307   -0.1064   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    1.5803    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    1.4348    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -0.2531    1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093    0.4729   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427   -1.0755   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    2.8078    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7488    0.1178   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694    3.5455   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    2.7013   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901   -1.4532   -2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7799   -0.8631   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.4601    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    4.8313   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    3.0479   -2.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558   -2.1828   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -3.6989    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    5.2086   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    4.3310   -2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -3.1440   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -4.6602    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -4.3827   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825   -4.9705   -3.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.6186   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    2.2268    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633    1.7051   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575   -1.3367    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    0.2896    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    2.0110   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228    0.3470   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -0.9955    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -1.4573    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.3826   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8591    1.9767    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408   -1.5401   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    3.1352    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6614    0.5720   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6465   -2.2137   -2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7340   -1.1781   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    5.5241    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005    2.3617   -3.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -1.2295   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -3.9298    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    6.2000   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037    4.6513   -3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960   -2.8638   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097   -5.6229    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -4.1291   -3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264   -4.7896   -2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764   -5.8316   -3.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  2  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 50  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  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
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 31  2  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 56  1  0  0  0  0
 31 35  1  0  0  0  0
 31 57  1  0  0  0  0
 32 36  1  0  0  0  0
 32 58  1  0  0  0  0
 33 37  2  0  0  0  0
 33 59  1  0  0  0  0
 34 35  2  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 38  2  0  0  0  0
 36 62  1  0  0  0  0
 37 38  1  0  0  0  0
 37 63  1  0  0  0  0
 39 64  1  0  0  0  0
 39 65  1  0  0  0  0
 39 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51360330

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.28
11 0.3
14 0.27
15 0.27
16 0.63
17 0.12
18 -0.04
19 0.69
2 -0.57
20 0.01
21 0.12
22 -0.15
23 -0.15
24 -0.15
26 0.14
27 -0.15
28 -0.15
29 -0.02
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.08
39 0.28
4 -0.81
5 -0.48
50 0.37
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.55
60 0.15
61 0.15
62 0.15
63 0.15
7 0.59
8 -0.34
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 donor
3 7 8 20 cation
5 1 18 23 25 26 rings
5 5 6 17 19 21 rings
5 7 8 9 10 20 rings
6 17 21 22 24 27 28 rings
6 25 26 30 31 34 35 rings
6 29 32 33 36 37 38 rings
6 4 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
030FB24A00000001

> <PUBCHEM_MMFF94_ENERGY>
120.8232

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.18

> <PUBCHEM_SHAPE_FINGERPRINT>
10721379 63 18269854059318472964
10940486 97 17695078694926392585
10985338 1 17606928889228103603
11062273 29 18187381921576137972
11181472 205 18410572861247620325
11399939 17 18059851762304048855
11443803 9 18120079848341088304
12522641 68 17905057189813169476
12660671 118 17967525766866940160
13150687 139 18190186861828396452
13383668 262 17846221128540986975
13540713 4 17749972053877672259
15001296 14 18334284371898080259
15082195 135 18411699894091911707
15484559 13 18187644777643013468
15664445 248 18263088713155276314
15705408 1 18192452791593700380
15803439 3 18052838115269054334
15878777 1 12512215928603020682
18365409 1 17985809661805654958
21716022 299 18129677287813101780
23522609 53 17987821661047958985
23523787 8 17984998235003328940
23559900 14 18410572860139305315
25019877 29 17986929961407147970
27425 322 18050005798654139076
3103668 31 17257939715252554382
376196 1 17970923378008347160
4046055 25 17839754668566121518
46194498 28 18261108547930859695
6058803 2 18129673997926740553
6700243 42 17264988195041376286
9831232 110 18338790097513183071
9962374 69 18261376854965563515

> <PUBCHEM_SHAPE_MULTIPOLES>
750.13
16.04
7.45
2.89
41.5
3.97
1.03
-6.28
-8.78
-19.5
-5.66
-3.14
1.66
-2.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1674.704

> <PUBCHEM_SHAPE_VOLUME>
397.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$