70599591
  -OEChem-04162405123D

 41 42  0     1  0  0  0  0  0999 V2000
    1.3955   -1.9789    1.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238    0.7509    0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7945    1.5716   -0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527   -0.9641   -0.6189 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1035   -2.1622   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    0.3050   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -1.2940    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -0.7542    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -3.4560   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    1.1207   -1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    0.6548    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.4642   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -1.4670    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    2.2862   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    1.8203    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    0.2572    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.9700   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366   -0.9613    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128    2.6359    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -0.1978   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3339    0.3985   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -0.8093   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -1.9268   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -2.3299    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -4.2397   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -3.3200   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -3.8195   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    0.8581   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    0.0419    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    1.0532   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -2.4173    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    2.9211   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893    2.0909    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547    1.9205   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398   -1.5344    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    3.5427    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807   -1.1226   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169   -0.4180    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1630   -0.3107   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0015    0.6865   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5259    1.9289   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70599591

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 0.28
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.2
41 0.4
6 -0.14
7 0.42
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 9 hydrophobe
6 6 10 11 14 15 19 rings
6 8 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
043543A700000001

> <PUBCHEM_MMFF94_ENERGY>
63.7748

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18269563899875951424
12730499 353 18342748450076643634
13533116 47 18272374122921185487
13540713 4 18189075198989339531
13955234 65 18343304730072760242
14170010 4 18343017762539330762
14461889 52 18040721415716780619
14528608 73 18201437004251939949
15081414 286 18335432261520487757
17844677 252 18199192798204184449
1813 80 16985768411421490918
20369508 70 18189614930449759106
20645477 70 18339925922166053167
20715895 44 17822280276368911101
21304303 282 17199359815195422958
21304303 94 15554457309638229300
21452121 103 18409162199610824170
21524375 3 18265050413692489594
21618674 25 18411697729116632048
21618674 68 18410014312279377325
22149856 69 18116176449540229993
22182313 1 18043273364656110275
23081809 10 12901555629135142285
23557571 272 17970366985863617587
23559900 14 18261404329396472238
239999 70 18336266747505880511
312423 11 17702960123101736635
3472631 163 17822292456384238556
34797466 226 17418097671826380709
34934 24 18336542806902890095
42630746 31 18334009484709487957
4340502 62 18040434404273854867
465052 167 9439407955815622801
474 4 18260270784458229512
495365 180 18272086110972757586
5104073 3 18040437668696777449
59755656 215 18335704919123882014
6025842 7 18272933803967093222
6327066 14 18194119849038245588
70251023 43 18125447414514289211
7364860 26 18342178822097962366
7808743 9 17762903569331182056
960060 61 13183021855905939169

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
12.26
2.91
1.22
21.91
1.45
0.09
-8.38
-2.21
-4.24
-0.52
-0.99
0.12
1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.465

> <PUBCHEM_SHAPE_VOLUME>
233.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$