73107525
  -OEChem-03252312123D

 92 94  0     1  0  0  0  0  0999 V2000
    2.8189   -1.1577    0.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    1.1994   -2.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    1.9494    1.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    2.7334   -2.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -0.5367   -0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    0.1203   -1.3118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3274   -0.6922   -1.2362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4059    1.1484   -1.0329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1829   -1.3725   -0.9719 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2388   -1.7519   -1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    0.6242   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -1.1210   -1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -0.4430    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    0.5191   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -1.8565   -0.5759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0601    1.2408    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    0.1472   -2.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    0.4485    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171   -1.8183    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    2.5295   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947   -1.8786   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -0.3643   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    3.6209   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057    0.7070    2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -3.3044    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543   -2.4718    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178   -2.6596   -1.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877    4.7504   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    4.1523   -2.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837    0.0167   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    2.0974    2.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -4.1634    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0638   -0.7744    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    3.0452    3.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -3.6584    2.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -5.6526    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3063   -0.3290    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -2.2317    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    4.4261    3.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232    2.7619    4.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -2.0171   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -2.7160   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -1.9240   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816   -0.2475   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -1.7624   -2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    0.4808    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    1.5530   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -2.8800   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    0.9555   -3.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -0.7768   -3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    0.2232   -3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -1.4266    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641   -1.4516    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118   -1.4228   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -0.2206   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    3.2005   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.4554    3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    0.0204    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -3.7257   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498   -2.5026    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918   -1.8560    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -3.4893    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -2.6943   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -2.1793   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443   -3.6889   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    4.3848    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    5.5301   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123    5.2119   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    4.8367   -2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    3.3607   -3.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    4.7065   -3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850    1.0580   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493   -0.5648   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    2.3529    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -3.5317    3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -2.7241    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -4.3845    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -6.1660    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -5.9831    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -5.9652    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2103   -0.5102    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1802   -0.8732    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4925    0.7404    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -2.3582    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6222   -2.8000    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3669   -2.6974   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    4.5980    4.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182    4.5720    2.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    5.1808    3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    2.5255    5.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367    1.9584    4.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148    3.6503    4.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 21  1  0  0  0  0
  5 73  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  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
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 12 15  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 18  2  0  0  0  0
 14 22  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 21  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  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
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 30  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 56  1  0  0  0  0
 24 31  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 32  2  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 33  2  0  0  0  0
 30 72  1  0  0  0  0
 31 34  2  0  0  0  0
 31 74  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73107525

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
126
41
166
191
101
210
63
28
55
188
79
37
61
89
167
123
36
23
27
151
57
173
171
95
47
145
116
7
199
208
59
206
12
143
176
158
213
46
56
133
104
60
117
31
34
112
215
135
179
99
24
29
32
107
185
52
160
13
140
40
212
139
109
64
54
182
105
10
49
78
102
18
170
5
183
181
42
193
44
72
141
186
175
65
53
132
4
153
6
190
21
216
134
66
17
19
178
144
1
163
48
97
214
43
147
146
205
80
38
91
169
58
20
22
184
108
14
201
192
50
62
120
165
121
3
189
25
90
83
67
15
81
70
9
220
30
154
168
159
51
73
77
33
8
174
218
39
128
196
16
11
130
75
26
71
150
96
45
92
93
35
124
87
86
98
142
88

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
11 0.45
13 -0.06
15 0.28
16 0.49
18 -0.12
19 0.14
2 -0.57
20 0.45
21 0.28
22 0.14
23 0.06
24 0.28
25 -0.29
3 -0.57
30 -0.29
31 -0.29
32 -0.28
33 -0.28
34 -0.28
35 0.14
36 0.14
37 0.14
38 0.14
39 0.14
4 -0.57
40 0.14
5 -0.68
59 0.15
7 0.2
72 0.15
73 0.4
74 0.15
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
3 21 26 27 hydrophobe
3 23 28 29 hydrophobe
3 32 35 36 hydrophobe
3 33 37 38 hydrophobe
3 34 39 40 hydrophobe
5 1 7 12 13 15 rings
6 6 7 8 9 10 11 rings
6 7 8 11 13 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
045B884500000002

> <PUBCHEM_MMFF94_ENERGY>
121.9788

> <PUBCHEM_FEATURE_SELFOVERLAP>
72.405

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18119548556675378315
10930396 42 18189315975540904706
1100329 8 18187656855028175119
11007060 377 17972894566646133182
11421498 54 17969787375926883091
11578080 2 18124885817443599466
11607047 403 17481694674128259007
12058002 1 17545283799254115655
12422481 6 15195007085356305140
12788726 201 18115315466662456086
13140716 1 18263081016094315061
14028597 1 17551785924447086330
14400156 96 18058720446860105353
14955137 171 18260554428767906511
15219462 58 16840792241268617158
15324884 4 18121466177700314061
18681886 176 17822296803281402471
20028762 73 18337398227404085207
20600515 1 18126034652386320039
21639891 77 18054777391487259016
22223350 30 18265900335859819643
23559900 14 18337676429530235231
3552219 110 18200892694672925980
469060 322 18046082474677170789
563151 74 17273128239955585651
57527452 28 18114755836365716370
57527573 199 17771620432901647601
6086070 43 17771881876372090821
9896288 288 17974847264224642334

> <PUBCHEM_SHAPE_MULTIPOLES>
793.83
9.39
6.42
3.69
10.74
0.48
-2.7
-7.74
-0.8
-2.67
-3.24
-2.19
4.5
3.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1656.759

> <PUBCHEM_SHAPE_VOLUME>
449.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$