101949843
  -OEChem-03232319583D

 77 81  0     1  0  0  0  0  0999 V2000
    0.6915   -1.5099   -0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -1.8401    0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302   -2.9169    1.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -5.0130   -1.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706   -4.5393   -2.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    0.1033   -1.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066   -1.7612   -3.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -0.9049    3.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990    1.0903    1.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9847   -0.5303    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.8342    0.2970 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9238    2.6877   -3.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    5.9760   -0.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.1680    4.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112    0.7623    0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435   -0.1930    3.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   -2.6928   -1.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8319   -3.8621   -1.4946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6775   -3.5231   -2.7222 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3595   -2.1637   -2.5661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8814   -0.6881    2.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4165   -2.0368    1.6539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9683   -0.0835    1.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1004   -1.0836    1.0724 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3678   -1.0932   -2.1106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8529   -2.9620    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -2.4179    0.5728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6055   -3.4945    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    1.1239   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    1.8022   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    1.5980   -2.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309    2.7261   -1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    1.2766    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    3.3188   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864    3.2328   -2.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    4.4101   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    0.7952    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    1.2640    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    4.3240   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    4.9120   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286    0.3011    2.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    0.7700    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    0.2884    2.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -0.1190    4.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170   -2.4991   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -4.1129   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -3.5549   -3.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -2.2329   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    0.0170    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -2.5076    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396    0.2253    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740   -1.2231    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -0.9188   -2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -3.1056    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -3.8588    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -2.2937   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621   -3.6928    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656   -4.4389    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918   -3.2055   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -4.7959   -2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -4.5242   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -1.6952   -4.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621   -1.2311    4.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594    1.7056    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927   -0.4297   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656    1.1872   -3.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055    4.8621    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.8301    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    1.6500   -0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    4.7188   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    3.1759   -4.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    6.1902   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    1.1305   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4817   -0.1225    2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    0.9112    4.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -0.5304    5.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   -0.7534    3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 60  1  0  0  0  0
  5 19  1  0  0  0  0
  5 61  1  0  0  0  0
  6 25  1  0  0  0  0
  6 29  1  0  0  0  0
  7 20  1  0  0  0  0
  7 62  1  0  0  0  0
  8 21  1  0  0  0  0
  8 63  1  0  0  0  0
  9 23  1  0  0  0  0
  9 64  1  0  0  0  0
 10 24  1  0  0  0  0
 10 65  1  0  0  0  0
 11 30  2  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 71  1  0  0  0  0
 13 40  1  0  0  0  0
 13 72  1  0  0  0  0
 14 41  1  0  0  0  0
 14 44  1  0  0  0  0
 15 42  1  0  0  0  0
 15 73  1  0  0  0  0
 16 43  1  0  0  0  0
 16 74  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 66  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 37  1  0  0  0  0
 33 38  2  0  0  0  0
 34 36  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 67  1  0  0  0  0
 37 41  2  0  0  0  0
 37 68  1  0  0  0  0
 38 42  1  0  0  0  0
 38 69  1  0  0  0  0
 39 40  2  0  0  0  0
 39 70  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  2  0  0  0  0
 44 75  1  0  0  0  0
 44 76  1  0  0  0  0
 44 77  1  0  0  0  0
M  CHG  1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
101949843

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
58
1 -0.56
10 -0.68
11 -0.87
12 -0.53
13 -0.53
14 -0.36
15 -0.53
16 -0.53
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.56
23 0.28
24 0.28
25 0.56
26 0.28
27 0.28
29 0.09
3 -0.56
30 0.85
31 -0.18
32 0.03
33 0.09
34 0.92
35 0.08
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.68
40 0.08
41 0.08
42 0.08
43 0.08
44 0.28
5 -0.68
6 -0.36
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.4
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.68
70 0.15
71 0.45
72 0.45
73 0.45
74 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 1 acceptor
1 10 acceptor
1 10 donor
1 12 donor
1 13 donor
1 14 acceptor
1 15 donor
1 16 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 17 18 19 20 25 rings
6 11 29 30 31 32 34 rings
6 3 21 22 23 24 27 rings
6 32 34 35 36 39 40 rings
6 33 37 38 41 42 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
99

> <PUBCHEM_CONFORMER_ID>
0613A19300000002

> <PUBCHEM_MMFF94_ENERGY>
144.4558

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.123

> <PUBCHEM_SHAPE_FINGERPRINT>
10581848 127 16470600338203615633
12128747 34 16807547703796310271
12156800 1 17679872509375310722
12160290 23 17613665541642800916
12788726 201 17831536038439708764
12977781 61 18125435315733360494
14932702 115 17546481905934360908
15320295 40 18125698305640801723
15775530 1 18195246603136443924
15968369 26 18049431548873532572
19319366 153 16102192564430324626
20764821 26 17538842482466285697
21133410 230 18269849640251325942
22223350 30 17539120658549300027
238918 7 18341603785420423595
244849 19 17913204265551821404
24941158 1 17486473911475613167
469060 322 17916278667714994469
50150288 127 17753573963243040296
5171179 24 18054233120251597471
550186 83 18041859418150288372

> <PUBCHEM_SHAPE_MULTIPOLES>
811.59
9.79
7.16
4.56
2.63
5.01
-1.37
-4.26
-8.71
5.87
6.79
-3.72
-2.1
3.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1758.03

> <PUBCHEM_SHAPE_VOLUME>
438.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$