11614605
  -OEChem-05062422033D

 70 73  0     1  0  0  0  0  0999 V2000
    4.3555    1.9201   -0.1425 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.8224   -2.7548    1.0760 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.4667   -0.8752   -1.0890 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    2.2298   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -1.5705    0.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447    4.8569   -1.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560   -4.1403   -1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    4.7813    0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -3.7962   -1.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    2.2023   -0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -3.0570    0.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    0.6634   -0.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946   -1.3169    0.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    1.8694    1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    0.1112   -2.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    3.1512   -0.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -2.4100    2.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    1.7393    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -3.8435    0.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -0.7489    4.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0626   -0.9548   -0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267   -1.6618   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228   -1.1029   -2.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185    1.7453    1.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -1.2954   -0.8298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    0.5666    2.6533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174   -0.4202   -1.3862 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185    4.5965   -0.8847 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1487   -2.8499   -1.4287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7778    4.0672    0.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2858   -2.6616   -1.8777 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8922    3.4018   -1.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0391   -2.5747    0.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0154    2.6229   -0.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6681   -1.4399   -1.0539 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1921    3.3483   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -2.0743    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893    1.4309    1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -0.4919   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    1.2058    1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   -1.9442    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    0.3833    2.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822   -1.8663    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    0.0051    3.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8615   -1.0476   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    5.5157   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -2.1063   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    4.1299    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -2.5269   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    3.3434   -2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -3.4760    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    2.5271   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -0.5339   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915    4.2398   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    3.3058    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -1.1225    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -1.9156    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    5.1563   -2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -4.2900   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    5.7138    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573   -3.9463   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    1.4711    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -2.5509    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    0.3260    3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7934    0.1516   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -0.0030    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -2.3873    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782    3.2513   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -3.1459    3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755   -2.6144   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  1 18  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  2  0  0  0  0
  4 32  1  0  0  0  0
  4 34  1  0  0  0  0
  5 33  1  0  0  0  0
  5 35  1  0  0  0  0
  6 28  1  0  0  0  0
  6 58  1  0  0  0  0
  7 29  1  0  0  0  0
  7 59  1  0  0  0  0
  8 30  1  0  0  0  0
  8 60  1  0  0  0  0
  9 31  1  0  0  0  0
  9 61  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 14 38  2  0  0  0  0
 15 39  2  0  0  0  0
 16 68  1  0  0  0  0
 17 69  1  0  0  0  0
 20 44  2  0  0  0  0
 21 45  2  0  0  0  0
 22 70  1  0  0  0  0
 24 34  1  0  0  0  0
 24 38  1  0  0  0  0
 24 40  1  0  0  0  0
 25 35  1  0  0  0  0
 25 39  1  0  0  0  0
 25 41  1  0  0  0  0
 26 38  1  0  0  0  0
 26 44  1  0  0  0  0
 26 64  1  0  0  0  0
 27 39  1  0  0  0  0
 27 45  1  0  0  0  0
 27 65  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 47  1  0  0  0  0
 30 34  1  0  0  0  0
 30 48  1  0  0  0  0
 31 35  1  0  0  0  0
 31 49  1  0  0  0  0
 32 36  1  0  0  0  0
 32 50  1  0  0  0  0
 33 37  1  0  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
 35 53  1  0  0  0  0
 36 54  1  0  0  0  0
 36 55  1  0  0  0  0
 37 56  1  0  0  0  0
 37 57  1  0  0  0  0
 40 42  2  0  0  0  0
 40 62  1  0  0  0  0
 41 43  2  0  0  0  0
 41 63  1  0  0  0  0
 42 44  1  0  0  0  0
 42 66  1  0  0  0  0
 43 45  1  0  0  0  0
 43 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11614605

> <PUBCHEM_CONFORMER_RMSD>
1.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
58
1 1.51
10 -0.55
11 -0.55
12 -0.54
13 -0.54
14 -0.57
15 -0.57
16 -0.77
17 -0.77
18 -0.7
19 -0.7
2 1.51
20 -0.57
21 -0.57
22 -0.77
23 -0.7
24 -0.47
25 -0.47
26 -0.49
27 -0.49
28 0.28
29 0.28
3 1.51
30 0.28
31 0.28
32 0.28
33 0.28
34 0.58
35 0.58
36 0.28
37 0.28
38 0.69
39 0.69
4 -0.56
40 -0.04
41 -0.04
42 -0.14
43 -0.14
44 0.62
45 0.62
5 -0.56
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.15
63 0.15
64 0.37
65 0.37
66 0.15
67 0.15
68 0.5
69 0.5
7 -0.68
70 0.5
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 19 acceptor
1 20 acceptor
1 21 acceptor
1 22 acceptor
1 23 acceptor
1 26 donor
1 27 donor
1 4 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
5 4 28 30 32 34 rings
5 5 29 31 33 35 rings
6 24 26 38 40 42 44 rings
6 25 27 39 41 43 45 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00B1398D00000001

> <PUBCHEM_MMFF94_ENERGY>
52.4351

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.048

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18200317602773560974
10675989 125 18265052629437367156
11578080 2 15143727010679707943
12156800 1 17255347745290677176
13165054 189 17692834592507063953
1361 2 18336550516037267160
13642711 20 17604417617401320571
14840074 17 18271254905820152747
15001296 14 18340486789023048611
20764821 26 18193839245918498188
463206 1 18050851323237725292
469060 322 18269568156320429971

> <PUBCHEM_SHAPE_MULTIPOLES>
800.32
10.78
6.46
2.77
0.54
4.65
-2.24
-5.14
2.42
-3.2
2.19
0.9
-0.6
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1648.81

> <PUBCHEM_SHAPE_VOLUME>
460.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$