53486379
  -OEChem-05072410283D

 64 65  0     0  0  0  0  0  0999 V2000
   -4.2096   -0.7942    0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224    5.6253    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883    0.2162   -0.7300 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    1.4923    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    2.3870    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    2.2353   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    0.0650    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152    0.7933   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -0.2439   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    1.4900    2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    2.1425    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -0.9189    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357   -1.6179   -1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -1.8358    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -2.8597    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -3.7029   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -2.9096    2.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -4.8286   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -4.5635   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -3.3263   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -3.5474    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -2.1399   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -0.8425   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    1.5921   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    2.5326   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    2.0071    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    3.8878   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650    3.3623    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    4.3026    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045    2.1267    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.4413    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699    2.8964   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    2.5401   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440    0.6114   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091    0.6631   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    2.5114    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.9162    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    1.0715    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    3.1811    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    1.6075    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248    2.1423   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -0.9156    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979   -1.7564   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921   -2.4333   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -1.7321   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -1.8024   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -3.5897   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -1.9510    2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -3.1300    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -3.6675    2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -5.7379   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -5.0522    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -5.4371   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -4.4735   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -3.9503    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   -2.6424    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -4.2675    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -2.0856   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.0044   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.2227   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    1.3399    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    4.6155   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9700    5.7313    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 29  1  0  0  0  0
  2 64  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 59  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  2  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
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 58  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 26 28  2  0  0  0  0
 26 61  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53486379

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
12 -0.15
13 0.14
14 -0.15
15 -0.14
16 -0.29
17 0.14
18 0.14
19 0.14
2 -0.53
20 -0.28
21 0.14
22 -0.14
23 0.62
24 0.12
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.55
4 0.14
42 0.15
46 0.15
47 0.15
58 0.15
59 0.37
60 0.15
61 0.15
62 0.15
63 0.15
64 0.45
7 -0.14
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 17 hydrophobe
1 2 donor
1 21 hydrophobe
1 3 donor
3 4 10 11 hydrophobe
4 16 18 19 20 hydrophobe
6 24 25 26 27 28 29 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0330232B00000002

> <PUBCHEM_MMFF94_ENERGY>
73.1935

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18335412466317193291
10439779 11 17978487777136207138
10670039 82 18190178069771456310
10937287 8 18338514115013114519
11059048 146 18339362942110820436
11211813 163 18336001809218474524
11273773 38 17833834871991638630
12788726 201 18117553157444776632
13617811 41 18337095840083390957
138480 1 17042322736271132199
150020 26 17329417351097750577
151778 21 17977666411684864337
15320467 1 18411139155677168469
15400415 2 18267021652973584524
15444296 121 17972309617105532858
15961568 22 17547565342011419152
16992727 255 18048056094798573750
21033650 10 18116736173709896222
21796203 349 17394478095871084881
21859007 373 18057037133534036624
21860390 5 17119997769823455399
24180151 248 18272104794150237063
4573279 73 17909240531362931093
463206 1 17758399960501154765
469060 322 16806438292058323215
508706 21 18342168977663330100
5252454 2 18117279146957949588
613672 6 17908967044148761629
6371009 1 18121471610675395095
653340 110 18339916108271211848

> <PUBCHEM_SHAPE_MULTIPOLES>
580.09
9.99
8.1
1.38
7.87
2.37
0.56
3.99
-1.52
-10.77
0.06
1.33
-0.29
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1192.512

> <PUBCHEM_SHAPE_VOLUME>
333

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$