51752498
  -OEChem-04192418493D

 65 68  0     1  0  0  0  0  0999 V2000
    6.8695    1.1923    1.2094 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -1.5301    1.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -2.0833   -1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    1.0213    1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -1.3796    0.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    0.0790   -0.4915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -2.2609    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -3.0134    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -1.4909    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499   -2.1063   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -0.5864    1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0498   -1.3598    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -0.0927   -0.7203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1232   -1.0859    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    1.2217   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121   -0.3540   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    2.0209   -1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    1.6323    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    0.6334    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    3.2307   -1.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -1.8049   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    2.8421    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    3.6415   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    1.6016   -3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.7800    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -2.9638   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    4.9353   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017    1.9545    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -0.2550    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -4.0222   -1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -3.4346   -1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838    2.0939    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188   -0.1157    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.0588    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -2.9983    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972   -3.8225    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -3.4843   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -0.8895    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093   -2.2109    2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042   -1.3853   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2276   -2.7099   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422   -0.1257    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078    0.2317    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8255   -0.6702    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401   -2.0765    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523   -0.9267   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -0.5876   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -0.2043   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.2572   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    1.0462    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    3.8591   -2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    3.1513    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    2.2545   -3.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718    0.5904   -3.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    1.6835   -3.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -3.0448   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    5.7526   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    5.1495   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148    4.9116    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    2.7668   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -1.1736    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -5.0808   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -3.8182   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    3.0080    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096   -0.9214    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 31  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 46  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 47  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 22  2  0  0  0  0
 18 50  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  2  0  0  0  0
 20 51  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  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 32  1  0  0  0  0
 28 60  1  0  0  0  0
 29 33  2  0  0  0  0
 29 61  1  0  0  0  0
 30 31  2  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 34  2  0  0  0  0
 32 64  1  0  0  0  0
 33 34  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51752498

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.19
13 0.5
14 0.57
15 -0.14
16 0.48
17 -0.14
18 -0.15
19 0.54
2 -0.57
20 -0.15
21 -0.04
22 -0.15
23 -0.14
24 0.14
25 0.09
26 -0.15
27 0.14
28 -0.15
29 -0.15
3 -0.28
30 -0.15
31 -0.01
32 -0.15
33 -0.15
34 0.19
4 -0.57
46 0.37
5 -0.73
50 0.15
51 0.15
52 0.15
56 0.15
6 -0.66
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 3 21 26 30 31 rings
6 15 17 18 20 22 23 rings
6 25 28 29 32 33 34 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0315AE3200000001

> <PUBCHEM_MMFF94_ENERGY>
81.3782

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17987523778804897632
10169797 241 16814923369661988603
10369192 42 18130508647621913760
11115154 58 14201937078670650527
11578080 2 18270410373299514856
12107698 1 18115016528628229880
12160290 23 17822578175474186437
12422481 6 18410574015285118962
12633046 712 17697338230086727390
12788726 201 18042139776557048417
13149001 5 17980484451301746958
13383665 225 18263103079077434052
13540713 4 18269839713990521598
140371 6 18189913065825332079
14713325 29 18411127035553947592
14840074 17 18192713573317497894
15064986 96 18200298915787529010
15238133 3 16877942746512239043
15775530 1 18339643321860236910
16090146 7 16225772912853095882
17913733 40 17846776317335386042
1813 80 18041009487494231815
19301679 30 18335430084225159827
19315958 150 18271536308426290233
20600515 1 17677338358564664523
20739085 24 18051694648719526157
22182313 1 18343022142878387214
22223350 30 17973733471397583596
229495 10 17989202638228528103
23559900 14 18265068971470709534
244849 19 18198903613175530886
283562 15 18041827493763859691
3380486 145 18340484586422517271
3380486 77 17023186092861699695
469060 322 17915436480414805197
5171179 24 18197224650341265615
552612 73 18269006309972961828
6004065 56 18122903398643961671
613672 6 18189629387763111507
6523845 18 17917152801603098080
7399639 24 18341894129815979894
9658208 31 17974575689137005925
9981440 41 17626902561675896440

> <PUBCHEM_SHAPE_MULTIPOLES>
664.86
11.65
5.23
2.14
3.77
1.58
-0.73
-1.97
6.32
-3.7
-2.28
0.19
0.04
4.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1431.477

> <PUBCHEM_SHAPE_VOLUME>
366.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$