80960
  -OEChem-10261502073D

 42 42  0     0  0  0  0  0  0999 V2000
   -1.9215   -0.3029    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -2.1605   -0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -0.2915   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687    0.6794    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.4009    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288   -0.0098   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -0.6152    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9738    0.9948    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    0.0467    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3287    0.3110   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -0.9505   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762   -1.1439   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -0.2886   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    0.0245    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    0.1940   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536    0.8198    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.9895   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5994    1.3023    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841   -1.0234    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -0.8541   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628    1.4230   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304    1.2283    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655    0.9537    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    1.1316   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915   -0.5166   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232   -0.7806    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -1.3401    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599   -1.1858   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9009    1.5159    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8980    1.7539   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    0.5864    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.7585   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4475   -0.1957   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4488   -0.4308    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    1.0475    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -1.8499    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -1.7251   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910   -0.3437    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -0.0411   -2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5202    1.0639    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    1.3658   -2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4912    1.9218    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80960

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
148
16
74
106
170
58
153
97
2
131
201
211
63
31
8
9
203
122
46
10
238
11
64
226
216
109
77
27
44
110
209
47
43
177
184
91
7
65
28
147
56
37
217
21
225
141
33
80
230
24
197
45
185
129
48
117
143
158
108
162
151
6
13
235
206
20
133
101
67
207
4
132
208
84
38
112
90
120
3
193
73
152
192
76
156
95
183
36
51
116
142
32
86
150
172
180
111
15
239
163
134
144
88
93
14
125
75
105
161
5
61
40
81
29
189
154
119
138
60
126
49
22
136
237
104
157
94
200
234
181
214
87
55
213
166
167
149
190
115
224
160
159
103
59
127
240
42
25
85
62
83
118
30
98
231
204
114
171
50
202
219
123
195
187
23
155
168
179
124
222
233
113
18
121
229
196
68
220
194
12
205
173
70
191
107
102
186
221
140
52
71
146
19
212
39
174
223
130
78
128
26
145
215
175
135
92
182
178
53
176
164
199
232
57
89
227
69
218
165
198
139
210
79
34
41
82
236
72
99
169
96
137
188
54
228
17
66
100

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
11 0.66
12 0.42
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00013C4000000001

> <PUBCHEM_MMFF94_ENERGY>
18.427

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17676204662912020769
10066227 112 18409165541370070172
10066227 49 12679199184921579940
10299344 5 13334737934126993864
10670039 82 17846216631583646353
11089746 13 17632574963421917296
11315181 36 12967130523536930803
12091667 2 17676204688951044579
125118 31 18411138087254087912
13288520 33 9367343735296784435
13533116 47 17774723057341855350
13668630 136 12175903255479773212
13964095 4 16989126456854102588
13968360 50 15626230096200431332
1420 363 9007057980492539936
14251764 18 18261107486942354370
14251764 46 18410012144032834731
14428016 248 16370733639146961724
14729087 3 18411416211359228816
14849402 71 14707509026259286814
15183329 4 17632577132686356754
155225 1 18342458107000340785
15690457 1 8502368919297677584
15716309 27 11818996279276658819
17093844 174 18410011073916364219
17780758 139 13984661443723303093
20281389 69 18260828206683232833
20621476 8 18408605851692062710
21095123 145 16950574310761883778
21150785 3 14692853597122929472
21304253 13 18335139817244997100
22224240 67 12829208889003360904
22288116 15 17346307246212984671
23035841 295 11746938685186087472
23402539 116 17132395016845146929
23559900 14 17846211207034332146
246663 6 11458423531839679120
28498 318 18343586223294411262
33532 11 7925644302196067768
59567204 34 18342175527642346905
5969126 39 10375877354968309003
636775 8 16415186924370202565
9953998 17 14851606579304802109

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
26.58
1.25
0.94
44.9
0.31
0
-11.41
0.01
-0.87
0.04
-1.81
-0.17
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.362

> <PUBCHEM_SHAPE_VOLUME>
215.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
