57513618
  -OEChem-04232412503D

 62 65  0     0  0  0  0  0  0999 V2000
    2.3448    2.2164    0.9331 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -0.3469    0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952    2.6035    0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5465   -2.9584   -1.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    0.9273    0.2158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    1.5813    0.6451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638   -0.2000    0.6725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    1.7955    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    2.7808   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396    2.5376    1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    0.8742    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890    0.9389    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    1.0599    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273    1.2417    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378   -0.2673    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823    1.4185    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268    1.1874   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -1.5284    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452    0.3986   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8430   -0.8158   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8473    0.3619   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    1.9633   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -2.2290    1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -2.0529   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4454    0.6556    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8409   -1.7734   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806    0.3123   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    1.9137   -2.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4434   -0.3020    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088   -3.4541    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -3.2780   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1411   -1.5165   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931    1.0883   -2.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -3.9786    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -3.1553   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555    2.2458   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    3.4275   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    3.4490   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    3.1402    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    1.8305    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911    3.2238    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285   -0.0733    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    2.5937    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589    0.5433    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0808    2.2366    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -0.9727   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603   -0.2492    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    2.6249   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998   -1.8339    2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081   -1.5196   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6997    1.5937    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4527   -0.3309   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730    2.5202   -3.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4555   -0.1027    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -3.9996    2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9864   -3.6861   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9227   -2.2585   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7642    1.0501   -3.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -4.9323    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -4.1541   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5039   -3.1467   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108   -2.4430   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  2  0  0  0  0
  4 26  1  0  0  0  0
  4 35  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 42  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 43  1  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 46  1  0  0  0  0
 21 27  1  0  0  0  0
 21 47  1  0  0  0  0
 22 28  2  0  0  0  0
 22 48  1  0  0  0  0
 23 30  1  0  0  0  0
 23 49  1  0  0  0  0
 24 31  2  0  0  0  0
 24 50  1  0  0  0  0
 25 29  2  0  0  0  0
 25 51  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  2  0  0  0  0
 27 52  1  0  0  0  0
 28 33  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  1  0  0  0  0
 29 54  1  0  0  0  0
 30 34  2  0  0  0  0
 30 55  1  0  0  0  0
 31 34  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57513618

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.08
11 0.57
12 -0.14
13 0.44
14 0.32
15 0.17
16 0.54
17 -0.14
18 0.05
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.28
4 -0.36
42 0.37
43 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.49
7 -0.57
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 8 9 10 hydrophobe
5 1 7 12 13 15 rings
6 17 21 22 27 28 33 rings
6 18 23 24 30 31 34 rings
6 19 20 25 26 29 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
036D969200000001

> <PUBCHEM_MMFF94_ENERGY>
109.2373

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 1 16662631006874425836
11443803 9 18115022026745564072
11497681 19 18409166597488634125
11761917 116 18270114755428587279
11963148 33 18412252935392276846
12144603 126 18409175390152274545
13533116 47 18409725145079368001
13540713 5 18052270488424061808
1361 4 18412258437514415011
13627175 4 17489296495827506095
13692114 37 18410567423512815410
13782708 43 18336820889008288137
14118638 360 18408887308550329784
14190465 44 11025804205953618021
15064986 266 18114472172052398241
15082195 135 18260835929540956856
15183329 4 18272929445287385403
15352257 5 18131915966311793583
15361156 5 18334019372114976913
15467298 65 18339634560639571643
15684393 108 18186239541964721751
1577012 14 18271247115003075377
15840311 113 12107789627721701094
18608769 82 17917712435129617165
20775438 99 18187933833554123810
21599406 157 17895182303868779551
21781051 124 17275107219415132822
23522609 53 18196117485018699105
255183 451 18047757001908510750
3178227 256 12031790245548656404
335507 130 18333735719130865661
4173938 306 14851605483502430371
44880568 143 16878215369366239781
45377200 153 16845287315391485295
504579 68 18334015020632370828
6057620 51 18410580595745235376
9831232 110 18125439713553791519
9962374 69 18188203188085502970

> <PUBCHEM_SHAPE_MULTIPOLES>
691.58
26.38
4.19
1.84
30.08
3.72
-0.64
5.98
-11.28
-2.12
0.2
-2.92
0.16
-5.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1485.211

> <PUBCHEM_SHAPE_VOLUME>
383.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$