51360523
  -OEChem-05082420223D

 66 70  0     1  0  0  0  0  0999 V2000
    1.6556   -2.9633   -1.1505 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510    1.6131    1.8659 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    0.1295    2.3081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    1.7758    0.9690 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -2.4695   -1.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -4.3711   -1.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -1.1524    2.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    4.9109   -0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640   -2.4748    0.4968 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.5139   -1.5104    0.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    2.8143   -0.3927 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011    1.1294   -1.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    2.3177   -1.6398 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -2.8918    1.3296 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0334   -2.0267   -1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -2.3066   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -1.7786    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -1.1328    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -3.2823    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4238   -0.3751    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -1.0342    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123    0.8954   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -0.0718   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -1.9051    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701    1.9601    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601   -0.8515   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368    0.0195   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -1.8137    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614   -0.7565   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    4.1021   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285    0.0658    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404   -1.5033   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    4.0753    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748    0.1413   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    0.8797    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867   -1.4279   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1539   -0.6056   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    3.3614    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    3.7853    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283    4.7283   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -3.7942    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -0.9712   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -2.3383   -2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -3.3660   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740   -2.0737   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -0.3642    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -0.9057    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -4.0644    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903   -3.6656    3.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -2.4386    3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9130   -0.2323    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -0.5873   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    0.6116   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -2.6568    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    2.1706    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    0.7758   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -2.4996    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    4.4553    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    4.7949   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792   -2.1497   -2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3703    0.7741    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599   -2.0093   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2021   -0.5470   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.6253    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    3.4446    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    5.3287   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
  4 35  1  0  0  0  0
  7 17  2  0  0  0  0
  8 33  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 27  1  0  0  0  0
 23 53  1  0  0  0  0
 24 28  2  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 60  1  0  0  0  0
 33 38  2  0  0  0  0
 34 37  1  0  0  0  0
 34 61  1  0  0  0  0
 36 37  2  0  0  0  0
 36 62  1  0  0  0  0
 37 63  1  0  0  0  0
 38 39  1  0  0  0  0
 38 64  1  0  0  0  0
 39 40  2  0  0  0  0
 39 65  1  0  0  0  0
 40 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51360523

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
182
4
119
118
124
202
139
170
99
169
146
56
195
23
14
207
208
81
189
37
134
122
176
69
117
163
89
172
114
167
52
55
205
157
66
53
161
86
194
150
17
187
138
19
41
159
198
78
130
129
144
209
34
100
65
47
95
70
206
153
175
140
149
133
184
126
64
28
91
171
190
197
210
164
147
103
173
180
160
188
13
136
97
48
51
204
71
105
177
141
158
193
39
115
151
31
16
50
132
3
25
49
74
123
112
165
30
102
20
145
36
200
93
21
135
186
111
57
152
181
40
179
73
101
120
87
46
35
68
185
59
61
11
80
22
85
45
24
83
26
166
109
88
98
8
27
107
128
156
10
77
92
148
84
199
32
2
127
192
116
9
42
76
131
104
168
75
174
154
79
58
201
7
108
121
203
5
106
143
67
94
15
72
90
62
43
29
44
54
113
38
110
82
155
63
178
137
60
162
33
18
196
191
96
142
12
183
6
125

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 1.33
10 -0.66
11 0.31
12 -0.23
13 -0.42
14 0.42
15 0.11
16 0.3
17 0.57
18 0.5
2 -0.34
20 0.48
21 -0.14
22 0.05
23 -0.15
24 -0.15
25 -0.3
27 -0.15
28 -0.15
3 -0.34
30 0.44
31 -0.14
32 -0.15
33 -0.04
34 -0.15
35 1.16
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.34
40 -0.01
5 -0.65
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.65
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.57
8 -0.28
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 11 12 13 22 25 rings
5 8 33 38 39 40 rings
6 21 23 24 26 27 28 rings
6 29 31 32 34 36 37 rings
7 1 9 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
030FB30B00000001

> <PUBCHEM_MMFF94_ENERGY>
83.1315

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10581848 197 17699530858795645280
10675989 125 18265614467005080848
11170278 141 17545310887877044050
12107698 1 18337954468470240670
12788726 201 18046636602783577475
1361 2 18270678778743329014
13636023 51 16370993114425696618
14725015 67 18336253588495978768
14784336 7 17843397634347344569
15001296 14 18339078301838249121
15082195 135 18272649099364977239
21344244 78 17898540144024716386
21716022 299 15338019455366039638
23559900 14 18129930283094105763
24771293 8 18272363187929454944
3298306 158 18119809368153035940
394071 54 18410301306489464867
45266715 3 17338131436679196257
513532 50 17917720119427399292

> <PUBCHEM_SHAPE_MULTIPOLES>
756.83
14.54
6.07
1.97
20.71
6.73
-0.5
-1.75
2.06
-7.23
0.38
0.13
-1.39
-2.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1633.47

> <PUBCHEM_SHAPE_VOLUME>
420.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$