4137821
  -OEChem-04262402263D

 50 53  0     1  0  0  0  0  0999 V2000
    4.0109   -1.4955   -0.6091 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -2.0690    0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456   -1.6197   -2.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759   -2.4431    0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521    0.0804    0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -1.3788   -0.3302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653    1.5840    1.6286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -0.5484    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -1.3529    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -0.8064   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -1.0800    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -0.5442   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534    1.4823   -0.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8411   -0.9206    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    2.0181   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -0.0672    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683    1.0577   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621    2.3475    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298   -1.1201    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1469    1.1608   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156    0.1227   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3222   -1.0202    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270    0.1121   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    1.1458   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700    0.3690    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577    2.4101   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989    2.5754    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    0.5017    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -2.4296    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -1.1082    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -0.1885   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -1.8493   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -0.0314    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -1.7172    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.8010   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.5187   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    1.4974   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    1.9274   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    3.0552   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    2.4235    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    1.9627    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    3.3625    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983   -2.0066    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6123    2.0288   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439   -1.8308    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0101    0.1680   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.9948   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -0.3998    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.2400   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184    3.5419    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4137821

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
104
60
69
66
36
26
108
32
156
161
176
37
23
170
152
6
112
52
87
40
154
101
132
159
125
147
169
89
7
133
103
59
184
79
71
44
107
100
202
48
56
20
193
199
80
47
177
28
167
22
25
195
197
137
77
186
113
33
210
115
10
131
38
158
146
129
203
109
74
207
2
116
43
45
118
143
76
11
18
189
57
110
24
171
139
206
88
122
4
34
83
93
102
124
12
140
208
187
96
9
157
62
188
86
148
211
153
155
126
46
65
196
136
180
49
72
21
151
95
117
127
13
181
134
120
138
30
55
94
142
5
3
179
35
123
164
119
58
172
17
16
130
166
70
14
128
149
212
192
200
204
135
53
182
8
97
114
39
42
106
64
92
54
190
91
173
50
84
183
19
178
27
68
209
67
98
63
41
144
175
191
121
165
198
162
201
29
90
194
31
111
185
174
78
141
145
105
73
168
82
160
150
15
75
205
51
85
61
163
99

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.45
11 0.36
12 0.36
13 0.3
14 0.57
15 0.14
16 0.12
17 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.01
22 -0.15
23 -0.15
24 -0.15
25 0.16
26 -0.15
27 0.16
3 -0.65
4 -0.65
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.48
50 0.15
6 -0.85
7 -0.62
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CONFORMER_ID>
003F235D00000001

> <PUBCHEM_MMFF94_ENERGY>
68.7043

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17968096468518834504
10638233 991 16845574240391296969
11796584 16 8502368949320263536
12166972 35 18040723532391943164
12236239 1 17531251617491712279
12422481 6 15647317607586064934
12596602 18 17095803312374412449
12616971 3 17703497814473952734
12633257 1 13767934511131607376
13402501 40 18411416245561160041
13533116 47 18188209801860287122
13911987 19 17346323734086076455
13914758 101 14201383985930098807
14251758 9 10087642606861006185
14251764 38 18341335500811148656
14461889 52 18260831556721067547
14739800 52 18261097582985030232
14840074 17 17060339647595633933
15183329 4 10231764400480486365
15799311 1 15841551877330275239
15961568 22 18334860545544272332
17349148 13 14923948916161649919
17844677 252 18340492157705736387
1813 80 14333404536592664434
19319366 153 17060332990243254206
20157964 124 18342176661433753654
20511986 3 17458612399177504947
20567600 234 18113899411301629892
21315764 268 18260543390348566844
21521721 280 18202007642323545283
21641784 216 16701752578569652969
21859007 373 16951107496845087157
22149856 69 18263104188101623395
23081809 10 16558755585777981251
23522609 53 16128114320355047859
23559900 14 18268147561522511602
23569914 2 17686850125977444037
2916195 48 18335136505592225915
34797466 226 18272939314483727039
4072396 5 15285355119847218058
4093350 32 17775292637933056069
4112364 45 17773855637361835400
4325135 7 18411982472616267541
4340502 62 18113897169376109138
44317340 157 18272089378967966935
46194498 28 17988650640726392734
465052 167 10809333435088397480
5104073 3 18187085005901847827
53794403 172 17969513786669053124
653340 110 17750788844503516301
7237137 82 17203036517147658039
8509985 295 13839987720329503974
960060 61 13039191442032468264

> <PUBCHEM_SHAPE_MULTIPOLES>
526.95
17.11
2.58
1.32
7.96
0.82
0.12
4.82
-0.29
-2.33
-0.16
-1.48
-0.06
1.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1125.243

> <PUBCHEM_SHAPE_VOLUME>
293.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$