51750919
  -OEChem-04182407583D

 62 64  0     1  0  0  0  0  0999 V2000
    1.3024   -2.4475    1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -3.2978   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -1.1394    1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650    1.8573    1.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -0.5426    0.7932 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -1.4842    0.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    2.6329   -0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -0.9902   -0.2986 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0648   -1.6785   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    0.6664    0.0147 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1543   -1.4027    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -2.9772   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    1.0300   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -0.8205    1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849   -2.6400   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    1.7737    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    0.5134   -1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    1.8955    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -1.6754    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    3.7339    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    0.8622   -1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626    1.7277   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944    2.2445    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -0.4148   -2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    3.3354    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -2.9349    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948    2.8297   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836    2.1015   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -3.1888    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520   -2.0665    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    2.4971   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    0.0847   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318   -1.0644   -2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -1.8728   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    0.5442   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352   -3.2732   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -3.7903   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608   -1.0607    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    0.0766    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472   -1.4165    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    2.3226    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    2.4871   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.5204   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    4.1282    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267    0.4632   -2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986    2.9200    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    0.0874   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -1.3060   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -0.7650   -3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    4.2049    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.5560    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461   -3.5912    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    1.9346   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    3.5935   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0968    2.3720   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1365    1.2638   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309    2.9532   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959   -4.0780   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1865   -1.7853    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045    3.3787   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    2.1413   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511    1.7123    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 38  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 18 23  2  0  0  0  0
 18 41  1  0  0  0  0
 19 26  2  0  0  0  0
 20 25  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 31  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  2  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51750919

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.5
11 0.57
12 0.06
13 -0.14
14 0.48
15 0.57
16 0.57
17 -0.14
18 -0.15
19 -0.04
2 -0.57
20 0.3
21 -0.15
22 -0.14
23 -0.15
24 0.14
26 -0.15
28 0.14
29 -0.15
3 -0.28
30 -0.01
38 0.37
4 -0.57
41 0.15
42 0.37
45 0.15
46 0.15
5 -0.66
52 0.15
58 0.15
59 0.15
6 -0.73
7 -0.73
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 31 hydrophobe
1 4 acceptor
1 6 donor
1 7 donor
5 3 19 26 29 30 rings
5 6 8 9 12 15 rings
6 13 17 18 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0315A80700000002

> <PUBCHEM_MMFF94_ENERGY>
70.431

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 16244617094639050765
1100329 8 18266748977967112417
11578080 2 18260275160966659357
12293681 4 18196656185448642166
12788726 201 17762333609346983890
13149001 5 18336263444849564099
140371 6 18127134070015049192
14713325 29 18190461760318684929
14790565 3 18050013186166659937
15664445 248 17981888536240202332
17492 54 17898287196130522731
1813 80 17983286032920669828
18393751 57 9364763150851397126
19591789 44 17621040193499420706
20600515 1 17913226277190258184
21330990 113 17833557064700740265
22182313 1 18187372064415391369
23419403 2 18043842855533298873
23559900 14 18339920412271521602
23566358 2 18410299141614808009
3027735 51 18122347036542027281
3178227 256 18122077403666261265
3298306 158 18339927146817281804
350125 39 18262800816532661865
4280585 95 18266171722205628250
59755656 215 18265900348327138433
81228 2 17697605385684352432
9981440 41 17410732111993332545

> <PUBCHEM_SHAPE_MULTIPOLES>
599.55
9.74
5.12
1.6
3.31
0.25
0.34
-2.98
2.36
4.07
-0.18
-0.58
0.26
1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1268.376

> <PUBCHEM_SHAPE_VOLUME>
336.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$