53316539
  -OEChem-04192416323D

 73 76  0     0  0  0  0  0  0999 V2000
    5.5921    2.9258   -0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    2.8216    1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785   -1.1277    0.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799    1.9900    0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -2.3388   -0.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    0.9248   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    0.8498   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    2.1615   -2.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    2.7399   -3.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    3.0571   -1.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459    1.9283   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -0.0675    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838   -0.0288    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454   -2.3371   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   -3.2894   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -2.6907   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3017    1.0330    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -3.6753   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -3.0910   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -4.0670   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425   -1.0140    2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3579    1.0744    1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -3.5658   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078   -0.9497    2.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5167    0.0967    2.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -1.9453   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829   -0.6749   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.5546   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -0.7274    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    1.7315    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5390    0.4496    1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0304    1.6791    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    2.8915   -1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4059    2.6811    2.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    0.0651   -2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.5790   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    1.9887   -3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    2.8854   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968    3.6508   -3.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672    2.0207   -3.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    3.9367   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656    3.3110   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152   -2.1300   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773   -2.8358   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513   -3.5582    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -4.2168   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -1.2248    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -1.7682   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   -2.4242   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -4.6077   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -3.9263    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -2.1465   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -2.8618   -1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -5.0236   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -4.2739    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510   -1.8460    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0838    1.8838    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -3.4058   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -4.3611   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7273   -1.7118    3.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3512    0.1558    3.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -2.4861    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4475   -2.7459   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389   -1.7889   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529    0.5323   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -1.6789    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643    0.3326    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    2.5026   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    3.9266   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    2.3527   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275    3.6874    3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3496    2.2622    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9971    2.1146    3.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 33  1  0  0  0  0
  2 32  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 47  1  0  0  0  0
  4 11  2  0  0  0  0
  4 17  1  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  5 62  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 24  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  2  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 65  1  0  0  0  0
 29 31  2  0  0  0  0
 29 66  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316539

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 0.14
11 0.17
12 0.1
14 0.37
17 0.31
2 -0.36
21 -0.15
22 -0.15
23 0.27
24 -0.15
25 -0.15
26 0.41
27 -0.14
28 -0.15
29 -0.15
3 -0.87
30 0.08
31 -0.15
32 0.08
33 0.28
34 0.28
4 -0.62
47 0.4
5 -0.9
56 0.15
57 0.15
6 -0.14
60 0.15
61 0.15
62 0.36
65 0.15
66 0.15
67 0.15
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
5 15 16 18 19 20 hydrophobe
6 13 17 21 22 24 25 rings
6 27 28 29 30 31 32 rings
6 4 6 11 12 13 17 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
032D8BBB00000004

> <PUBCHEM_MMFF94_ENERGY>
105.4604

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.955

> <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 17676209074888211587
11399510 152 17604719850008584195
12061779 8 16774079587748685340
12559415 180 18271519910036023456
12975358 362 18341061726273034641
14017578 170 18130216181528591807
14904525 67 18056203466758756681
15150948 74 18342736351301431633
15328684 2 15502668043879171830
15530120 55 14332256732606092792
17686467 74 18408892858909352787
19302320 297 18408609163080511202
19309040 13 17561083618453115206
20691028 202 18201725028568850691
21792965 2 16663769000448095651
23569914 2 17462532080177375695
2748736 6 18272642468336457086
3610482 184 16056593202208802799
397638 26 18409442588298587776
50742298 180 17894347783365457232
5109719 28 18409737244324474314
56611832 84 17898041008827571513
6176135 31 18336550520785700820

> <PUBCHEM_SHAPE_MULTIPOLES>
673.02
28.87
5.29
2.77
28.11
2.81
-0.88
-19.67
-20.21
5.2
2.61
-3.93
-2.13
6.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1416.79

> <PUBCHEM_SHAPE_VOLUME>
378.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$