51752497
  -OEChem-05102414313D

 65 68  0     1  0  0  0  0  0999 V2000
    4.6909    2.8641    1.8969 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -0.7253   -2.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    0.2232   -0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    3.4375   -1.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -1.1287   -0.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    1.1591   -0.9759 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -1.7713   -1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -3.2790   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425   -1.4801   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -4.0128    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -2.2169    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -3.7164    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    0.0190   -0.2813 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8035   -0.6559   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   -0.9380    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    0.9381   -1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -0.7699    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -2.0013   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    2.4171   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -1.6653    1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990    1.2464   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -2.8968   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -2.7288    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    0.3617    2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    2.5340   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326    2.3844   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196   -3.6865    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    2.2935   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    2.8859    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    2.0379    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0705    0.7131    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    2.4046   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    2.9970    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434    2.7564    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -1.3437   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -3.6942   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -3.4753   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564   -0.4049   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -1.7907   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -3.7195    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -5.0920   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236   -2.0444    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -1.8105    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148   -4.2019    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -4.1480    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188   -1.0802    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    0.3453    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125    1.6602   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -0.0364   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -2.1767   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -1.5397    2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -3.7217   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.4267    3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    1.3231    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    0.2214    2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    3.3451   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852   -4.4731    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030   -3.1750    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053   -4.1547    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    2.0210   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    3.0807    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    2.6738    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8511    0.0110    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    2.2191   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    3.2717    2.9050 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>
51752497

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <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>
0315AE3100000001

> <PUBCHEM_MMFF94_ENERGY>
79.744

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18337674088198006799
11456790 92 18047765806200941857
11578080 2 18338813294008737945
12035758 1 18265062349095323635
12160290 23 17114415553504757588
12422481 6 18268688646182116376
12608794 3 18053118232783457097
12788726 201 17764317145661720734
13140716 1 18409167705532219678
13583140 156 18200599206002450639
14725015 67 18046621205668771069
15439362 3 18339350869116766821
15840311 113 16126685883178870697
17980427 23 17345200999585825705
19301679 30 17972045996729403411
19611394 137 18194671580953795538
20600515 1 18194979443269887236
20642791 105 17467347825259325212
20764821 26 18333731338327241478
20775438 99 18193527113481280799
21033648 29 17770491246807039120
21703447 108 18266742561687379483
22223350 30 18262248733336668267
23559900 14 18261115162391414190
3178227 256 18048050584239702137
3380486 145 18117865251159347203
3383291 50 17539970576690739779
3493558 16 16555372237573807049
404807 14 17625266308186021311
45266715 3 18188468251986731519
460360 51 18409737282625277961
563151 74 17989198295821640760
6004065 56 18127400164888005167

> <PUBCHEM_SHAPE_MULTIPOLES>
664.86
9.35
5.74
1.88
0.71
1.42
0.33
2.85
2.36
-3.76
1.25
-0.17
-0.37
2.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1432.878

> <PUBCHEM_SHAPE_VOLUME>
366.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$