146152887
  -OEChem-06142410153D

 52 54  0     0  0  0  0  0  0999 V2000
   -3.1149   -2.1501   -1.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    0.6588    1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5661    0.3447   -0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2346   -0.1057    0.8777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -2.5820    0.7461 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932   -0.7105   -0.4249 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518    2.3064   -0.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.5118    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -0.3894   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981    1.8691    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295   -1.0710    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679    2.8466   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -1.9874   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -3.4798    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2466    4.1874   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -2.7488    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -2.5429   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -2.2756    1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -1.3906   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665   -1.8639   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -1.5965    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022    5.2844    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    0.3055    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   -1.0086   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    0.9964    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591    2.1603   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998    0.4867    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5877    2.7717   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6773    1.1730    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    0.1782   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6828   -1.1603   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028    1.8065    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3566    2.2685    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857   -0.3179    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166   -1.6675    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862    2.4828   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6611    2.9076   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -2.3684    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -4.2011    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -4.0497   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -2.9012   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -2.4444    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -1.7025   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -1.3175    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967    6.2575    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337   -0.2882   -2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255   -0.9371   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892   -2.0288   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594    2.5836   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058   -0.4191    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698    3.6817   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6224    0.8167    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 38  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 28  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 22  3  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  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
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152887

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.09
11 0.06
12 0.2
13 0.57
14 0.44
15 -0.2
16 -0.14
17 -0.15
18 -0.15
19 0.12
2 -0.57
20 -0.15
21 -0.15
22 -0.18
23 0.54
24 0.3
25 0.09
26 -0.15
27 -0.15
28 0.16
29 0.16
3 -0.21
38 0.37
4 -0.21
41 0.15
42 0.15
43 0.15
44 0.15
45 0.18
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
6 -0.48
7 -0.62
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
1 5 donor
1 7 acceptor
6 16 17 18 19 20 21 rings
6 7 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61DB700000002

> <PUBCHEM_MMFF94_ENERGY>
81.3851

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 18270947016552459544
10533779 1 18339349787133103033
10883706 163 18187361052008955821
11135609 201 18335697248328654535
11181472 205 18187929539251251180
11408170 253 18339653342230883312
11828042 107 17686594876324360733
12758862 65 12685094786942359660
12895837 130 18270119140410607895
12988421 55 17894897555868980495
13627167 48 18130236943416064569
13673619 4 8070035458140718270
13726171 33 18268716013782603777
13947930 73 11386376945407493945
14429114 114 18265895766356981105
15183329 4 16486981699582910339
15198563 99 17841979281744044615
15289351 153 18337101272947650826
15439362 3 18412827967448028262
15510800 12 10953727881415762440
15604295 49 18053658360025050160
15684393 108 12894485842045915921
16126227 98 18411985780332221459
16728433 281 18339944640319844500
18603816 31 9439127606705406823
18608769 82 18339928220902237859
19053607 189 18267571425956208265
19246450 95 8213321705777688503
19302320 297 18261397783734586972
19438510 23 18259704514500669235
20058555 10 18411136897062609733
21033648 29 18260840327050066682
21307412 95 10015576170197397371
21424621 283 18334858333351109082
21781051 124 12540685995809076104
21792965 25 17970891294924464096
23191077 185 18341321211576618583
23522609 53 17314520429969061246
270888 7 18410292514950288371
2748736 6 18408317787650003157
2838139 119 18270396234615439790
3525247 154 18130784542751000905
3918712 181 18335413518552363309
393628 179 18270666666804426105
4144715 1 18117006683392955234
437795 171 17900817150643284973
44062 13 10303227129575619891
44249763 50 17774706675455360603
563151 74 16950562168599331283
5911458 16 18260830431618898928
636775 72 18339640152607311192
636775 8 10809604997776422344
7808743 9 18411414029822271915

> <PUBCHEM_SHAPE_MULTIPOLES>
560.16
23.36
5.41
1.19
1.35
5.24
-0.12
25.88
0.73
-6.86
-0.32
0.73
-0.52
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1173.553

> <PUBCHEM_SHAPE_VOLUME>
312.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
