70458161
  -OEChem-04232407503D

 78 80  0     1  0  0  0  0  0999 V2000
   -5.4158   -2.0870    1.4551 S   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1346   -1.5608   -2.5005 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    3.9577   -0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308   -2.4301    2.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -2.1104   -3.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -0.6779   -2.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -0.0487    0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708   -0.1056    0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438   -0.8606   -1.3869 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    0.5715   -0.0208 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1670    0.4611    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639    0.2053   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    2.0153   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -0.3378   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -0.2216    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -0.4869   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    2.8147   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -1.7776   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016    3.0234    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615   -0.2600    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546   -1.8690    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    3.8910    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -3.3164    1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4334    0.4179   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -1.0912    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    3.3373    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199    0.2645   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6624   -1.2444    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343   -0.5665    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615    2.0093    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    1.1951   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    1.5761    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -0.0525   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    0.3287    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -0.4856    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1189   -1.5384    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522   -2.9399   -1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    0.6248    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    0.2629    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    1.5434    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    1.2683   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -0.1635   -2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    2.0184   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    2.6032    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -0.3667   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    0.1040   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -1.2802    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    0.2550    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712   -0.2173   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978   -1.5769   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330    2.3262   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    3.7978   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -2.2965   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -2.3106   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    3.4953    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230    2.0520    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -1.3711    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -1.3657    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    4.0449    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    4.8885    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -3.8294    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -3.3612    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -3.8615    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    1.0814   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -1.6453    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4214    0.7947   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1410   -1.8938    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5138   -0.6857    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    1.5371   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    2.1881    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    0.0218    3.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0504   -1.4440   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7027   -2.3937    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5486   -1.1676    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1395   -0.7542    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -3.4974   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -2.5727   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987   -3.5813   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 37  1  0  0  0  0
  3 26  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 33  1  0  0  0  0
  9 72  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  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 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  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 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 21  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 22  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 26  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 27  1  0  0  0  0
 24 64  1  0  0  0  0
 25 28  2  0  0  0  0
 25 65  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 69  1  0  0  0  0
 32 34  2  0  0  0  0
 32 70  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 71  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70458161

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 0.24
10 0.27
11 0.27
12 0.27
15 0.37
16 0.37
2 1.33
20 0.1
22 0.06
24 -0.15
25 -0.15
26 0.42
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.09
31 -0.15
32 -0.15
33 0.2
34 -0.15
35 0.06
36 0.19
37 0.11
4 -0.5
5 -0.65
6 -0.65
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.81
70 0.15
71 0.15
72 0.42
8 -0.84
9 -0.76

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation
1 9 donor
4 13 17 19 22 hydrophobe
6 20 24 25 27 28 29 rings
6 30 31 32 33 34 35 rings
6 7 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
04331B3100000002

> <PUBCHEM_MMFF94_ENERGY>
96.7384

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.916

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 18121208784394533994
100830 39 18260835903607616706
10119406 146 18263371309219229810
10165383 225 16486983873838675243
10670039 82 18408321073025639368
11135926 11 17313383375383187346
12082328 90 18260550004909406426
12104220 1 18261112975883833916
12106331 60 18335696143835919952
13692115 27 17607244548102678954
13782708 43 17917986175413526810
14279260 333 18334857190910946266
14725015 67 18335425703342446889
14856354 85 18271523182104108342
15021287 119 18113904862126831852
15183329 4 18411974776641989270
15274700 256 18334579084369594816
16989713 51 18131342012489045884
18608769 82 17918268737059414740
20766409 102 18193286410945933716
21792965 169 18260276257328013086
21796203 349 18124905540202890297
3383291 50 18334581265253567658
397830 11 17345735491851172592
5080951 261 18271526403746363225
54039377 194 18334862744603632219
9896288 288 18199194992600573113
9953998 17 16988564602001290873

> <PUBCHEM_SHAPE_MULTIPOLES>
730.72
22.95
3.88
2.36
56.1
2.77
-1.06
-9.71
2.01
-7.06
0.42
-4.54
-1.84
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1473.48

> <PUBCHEM_SHAPE_VOLUME>
429.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$