55860990
  -OEChem-04252400163D

 59 61  0     0  0  0  0  0  0999 V2000
    3.0882   -0.3279   -2.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    2.1364   -1.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -2.4842    0.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   -0.5352    0.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016   -1.8231   -0.2850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -1.3900    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -2.8768   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -0.1657    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -1.7023   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -3.6277    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -3.4273    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    0.4508    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -3.2542   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -3.0004   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408    1.7598   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6352    0.1246    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244    2.7428   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6189    1.1073    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634    2.4165   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -0.5638   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.5471   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    1.8493   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    0.2743    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    2.8787    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    1.3038    1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    2.6061    1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    2.6938   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    2.2870   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.7100    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -1.0745    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182   -3.6882   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -3.2484    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    0.5860    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    0.2605   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -1.4329   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -2.0285   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -4.5310    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -3.8453    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -4.3073    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -2.5766    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -4.1523   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -2.4140   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -3.8453   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -2.9015   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    2.0468   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9313   -0.8862    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -1.9377    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483    3.7616   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6613    0.8542    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0294    3.1817   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -0.7194    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    3.8999    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919    1.0933    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578    3.4082    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    3.7853   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356    2.3365    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    2.6448   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253    1.1966   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    2.6956   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  5 47  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55860990

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.27
12 0.1
14 0.3
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.54
21 0.09
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.28
3 -0.81
4 -0.84
45 0.15
46 0.15
47 0.37
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 0.27
7 0.27
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
6 12 15 16 17 18 19 rings
6 21 22 23 24 25 26 rings
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03545EFE00000002

> <PUBCHEM_MMFF94_ENERGY>
79.375

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.606

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18266730462790230776
10673678 19 18201441329584849747
10675989 125 18270965643804335016
11370993 70 18270118045256873906
12107183 9 18262221280143440370
12422481 6 17531237319155109581
12633257 1 17895469345001363966
12925494 130 18118970183779993209
13402501 40 18261960635172298942
13533116 47 18200880573711065069
13617811 41 17979623856716868991
13965767 371 18113606881548850810
14117953 113 18409449159603793308
14251764 38 18265895954733908622
14725015 67 17899130520889819410
14790565 3 18198065764562866235
15003188 8 18410569617581206776
17093844 170 18410294692624950736
20511986 3 17774990298237485941
20715895 44 18412542106870734946
21049683 118 17676488303106962579
229767 44 18260821644200350289
23559900 14 18272938185229425474
23569914 2 17245788660626002805
3298306 158 18342177786577970299
376196 1 18342455971811023666
5047190 48 18263082278830582540
50742298 180 17821734961588325801
508180 173 17979094698959419082
508706 21 18266467696522561614
513532 50 18201166455587680382
550186 83 17240763947946736924
6036956 94 17544470212226196077
6371009 1 18191855937178824207
653340 110 17980474891010364488
7064713 232 18337666546372656540
9981440 41 18336264647573010523

> <PUBCHEM_SHAPE_MULTIPOLES>
549.55
14.49
5.08
1.38
12.51
2.8
-0.12
-12.12
3.24
-1.46
-0.14
-1.76
-0.3
1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1142.529

> <PUBCHEM_SHAPE_VOLUME>
311.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$