20903580
  -OEChem-04252403383D

 56 59  0     1  0  0  0  0  0999 V2000
   -2.2831   -2.5348    1.3866 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -2.1030    2.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -3.7420    1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    0.4541   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173    4.2109   -1.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -2.6005    0.2975 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.5789   -1.1533   -0.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724    1.9556   -1.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -1.8453   -0.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0256   -1.4872    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -2.1657   -1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670   -3.2508   -1.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -2.8720   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -0.7026   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -1.2032    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512    0.1085    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1674   -1.4653   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744    1.1645    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -0.3734   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.8932   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -0.4175   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723    1.0154   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450    2.5499    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066   -0.9944   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352    1.7834   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    3.5452    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694   -0.2266   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847    3.2775   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837    1.1624   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    3.2681    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983    3.7492    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -2.7351    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -1.3225    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140   -0.5640    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -1.2630   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -2.4964   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -3.4182   -2.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -4.1941   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -1.9854   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -3.7019   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -2.1562   -0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    0.3170    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727   -2.4791   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448   -0.6326   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    1.5535   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    2.7576    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0876   -2.0759   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709    1.7340   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    4.5762    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416   -0.7102   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9972    1.7492   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    3.6281   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    3.7311   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973    3.4453    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326    4.8414    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    3.3397    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 28  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 41  1  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20903580

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.45
10 0.36
13 0.36
14 0.57
15 -0.01
16 -0.15
17 -0.15
18 0.03
19 0.12
2 -0.65
20 0.12
21 -0.15
22 -0.15
23 -0.18
24 -0.15
25 -0.14
26 -0.14
27 -0.15
28 0.62
29 -0.15
3 -0.65
30 0.14
4 -0.57
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.37
49 0.15
5 -0.57
50 0.15
51 0.15
6 -0.85
7 -0.55
8 -0.55
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 31 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 donor
6 15 16 17 18 20 21 rings
6 19 22 24 25 27 29 rings
6 6 9 10 11 12 13 rings
6 8 18 20 23 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
4

> <PUBCHEM_CONFORMER_ID>
013EF69C00000001

> <PUBCHEM_MMFF94_ENERGY>
69.3988

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.866

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18341050813135181334
10291535 26 18408610283813943523
10675989 125 17688875233485651841
10904742 38 18411132532816667880
12107183 9 18044085762194535842
12422481 6 18113902693284333572
13103583 49 11963683157997199495
13911987 19 17418102060623658650
14251764 30 9367334942644057541
14347329 18 18342735209008598512
14739800 52 18334566950090276466
14790565 3 18340770450918990774
14950920 106 13840568253905604277
16758388 162 18189608359592044312
17780758 139 11386368132313943879
17844677 252 18264218079095471194
17899979 129 17840308822637692445
18608769 82 18410017654771430963
19053607 189 18198328568394250984
19309040 13 17487344738155737541
19438510 23 18261958436333640291
20058555 10 18339080501310222292
21033648 144 18271532016814756387
21401589 2 18336559209609815035
22122407 14 18409450293501773594
23569914 2 17485042541117076992
2838139 119 18411697681924966854
354706 109 18267282340091921752
373842 8 18264491865696184820
376196 1 18338233739743574123
4144715 1 18261124010357015754
437795 171 17480848054676328120
437795 96 18127400379378797288
44249763 50 17630033004993794784
44802255 64 18060142085050500518
474113 269 10882273976183417305
5372103 7 17897145950517075101
5486654 36 8502362344182711111
6036956 94 18192437578809591845
7288768 16 18041284258190556315
9981440 41 18335430053881132075

> <PUBCHEM_SHAPE_MULTIPOLES>
603.39
18.22
5.36
1.47
24.3
3.21
0.36
18.11
-1.36
-4.77
-0.18
-1.28
-0.86
3.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1287.347

> <PUBCHEM_SHAPE_VOLUME>
334.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$