5281773
  -OEChem-09272321063D

 80 83  0     1  0  0  0  0  0999 V2000
    1.5143   -1.4982   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    0.9293   -0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755    2.8040   -1.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -1.7258   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -2.8816   -0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -3.3566    1.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -4.7009    0.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    4.4311    0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    4.1958    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    3.6770    0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354   -0.0985    1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593    1.5855   -1.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3357    1.5356    1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5477    1.9556    0.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6073   -0.2216   -0.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -1.3860   -1.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6955   -1.7613    0.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3246   -3.1615    0.6283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908   -3.3219    0.7494 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9043   -2.8341   -0.5115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0336    2.2888   -0.8309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1361    3.1405    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2263    3.2704    1.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1494    0.0508   -1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    3.7476    0.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2823    2.8610   -1.1255 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2266    3.3856   -2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -2.8926   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -0.8460    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373   -2.9571   -1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -1.7576   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -0.9529    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734   -0.6242   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059   -1.7826    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786   -0.1835    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169    0.4844   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498   -0.6741    1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6011   -0.1907    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052    0.4594    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4153    0.8960    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1335   -1.2842   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7619    0.8895    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4801   -1.2908   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2942   -0.2039   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -2.0441   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -1.0659    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -3.9271   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -2.7888    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609   -3.4967   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    2.3695   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    2.7176    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    2.3064    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    0.2857   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    0.1804   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    4.7976   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    1.8426   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    4.3908   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    3.4183   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    2.7458   -3.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -2.6992    2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -5.1930    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    4.3158   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    3.8729    2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    2.7439    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -1.9928   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -3.7732   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -3.0397   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596   -3.8644   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335   -1.6495   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797   -0.6058   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -2.6593    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.5175    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350   -0.7069    2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0037    1.7513    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431   -2.1602   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    1.4239   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    1.3382    2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8835   -2.1507   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0112    2.6163    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7969   -1.0555   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  6 60  1  0  0  0  0
  7 19  1  0  0  0  0
  7 61  1  0  0  0  0
  8 22  1  0  0  0  0
  8 62  1  0  0  0  0
  9 23  1  0  0  0  0
  9 63  1  0  0  0  0
 10 25  1  0  0  0  0
 10 64  1  0  0  0  0
 11 29  2  0  0  0  0
 12 36  1  0  0  0  0
 12 76  1  0  0  0  0
 13 39  1  0  0  0  0
 13 77  1  0  0  0  0
 14 42  1  0  0  0  0
 14 79  1  0  0  0  0
 15 44  1  0  0  0  0
 15 80  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 69  1  0  0  0  0
 33 36  1  0  0  0  0
 33 70  1  0  0  0  0
 34 37  2  0  0  0  0
 34 71  1  0  0  0  0
 35 38  1  0  0  0  0
 35 72  1  0  0  0  0
 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
 37 73  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 74  1  0  0  0  0
 41 43  2  0  0  0  0
 41 75  1  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
 43 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281773

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 -0.56
10 -0.68
11 -0.57
12 -0.53
13 -0.53
14 -0.53
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.56
21 0.56
22 0.28
23 0.28
24 0.28
25 0.28
26 0.28
28 0.28
29 0.71
3 -0.56
30 0.14
31 -0.14
32 -0.14
33 -0.15
34 -0.15
35 -0.18
36 0.08
37 -0.15
38 0.03
39 0.08
4 -0.43
40 -0.15
41 -0.15
42 0.08
43 -0.15
44 0.08
5 -0.56
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
69 0.15
7 -0.68
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.45
77 0.45
78 0.15
79 0.45
8 -0.68
80 0.45
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 13 donor
1 14 donor
1 15 donor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 16 17 18 19 20 rings
6 3 21 22 23 25 26 rings
6 31 33 34 36 37 39 rings
6 38 40 41 42 43 44 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
180

> <PUBCHEM_CONFORMER_ID>
005097ED00000001

> <PUBCHEM_MMFF94_ENERGY>
120.0439

> <PUBCHEM_FEATURE_SELFOVERLAP>
116.859

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18336824187617953074
11017883 126 17822863107583735748
12925494 130 18193840568647028082
13165053 371 18339361847268589457
13165053 68 18056471988589226615
13383668 251 18335692889084263295
13811026 1 18334581252579330427
14340393 48 18408884061760503205
14395042 24 18335134255198635640
14725015 67 18408880712398071234
14849402 71 18408042914386101479
14937079 2 18335708251586136431
15274700 259 17967522472774334639
15328829 1 17775567542147971647
15439362 3 18265898153551715356
15664458 129 18342731927459178664
15840311 113 17846217739595556966
16664035 1 18270962453013503273
18365409 1 17346024675962462103
20587220 17 16415188010696403872
24771293 8 18343309132482329723
24893992 56 18334861662752272371
4149490 64 18337959004404189411
57676310 18 18341052908815991145
6004065 56 18411984680203635927
60111433 81 17773307058222254800
9961470 85 18196089069377067672

> <PUBCHEM_SHAPE_MULTIPOLES>
817.46
26.17
5.8
1.6
57.63
2.83
-0.06
-1.18
0.32
-7.16
-0.72
-2.06
0.53
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1732.36

> <PUBCHEM_SHAPE_VOLUME>
450.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$