25138014
  -OEChem-04192415403D

 42 44  0     0  0  0  0  0  0999 V2000
    5.5368   -1.5611   -0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -3.9968   -1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    1.7983   -0.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678    1.8115    0.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    1.7820   -0.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    3.8643    0.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -2.2721   -1.9613 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    0.5509   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035   -1.4866    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -0.2472    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    0.4337    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    0.1094   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790    2.4928   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -1.9280    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934   -1.1300    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -0.4718   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    2.5204    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -1.8342   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -2.3401    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.0230    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    3.8720   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -2.2911    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -1.3855    1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    4.5113   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -2.7790   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    0.0654    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    2.3071   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765    0.7256   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347   -2.8952    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408    2.4165    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -0.0853   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712   -2.9489    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -3.0076    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -1.7281    2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339    0.6722    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    4.4311   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -3.3476    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0516   -1.7411    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    5.5942   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.4369    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -1.3033   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   -2.9120   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2 25  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  2  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25138014

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.53
10 -0.15
11 0.1
12 -0.15
13 0.41
14 -0.15
15 0.08
16 -0.15
17 0.72
18 0.09
19 0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.16
25 0.54
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.6
30 0.4
31 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.6
40 0.45
41 0.37
42 0.37
5 -0.62
6 -0.62
7 -0.8
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 3 donor
1 4 donor
1 7 donor
4 4 5 6 17 cation
6 11 16 18 20 22 23 rings
6 5 6 13 17 21 24 rings
6 8 9 10 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
226

> <PUBCHEM_CONFORMER_ID>
017F935E00000001

> <PUBCHEM_MMFF94_ENERGY>
94.8795

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 16841604033301166952
10616163 171 18048318851563872608
10721379 63 17183286058735401311
11014199 57 18196929092256364822
12293681 4 18260561021522139706
12553582 1 18408877447315746714
12788726 201 18051675660495362133
13402501 40 15890514955207728483
13583140 156 18042966661426552851
138480 1 15094795040079922369
14081887 123 18268123432475033288
14117953 113 18342462491934447375
14178342 30 17695618946220325753
14279260 333 17896602770298578018
15006816 218 16681464089350543496
15403338 16 17678169409119910283
16110190 28 18342464767850460320
19026451 147 17406241792030560846
19319366 153 17969514869016083174
19930381 70 17255123870237112803
20291156 8 18408323302045295129
20531524 4 17550402738761542822
21634736 98 18335140925329851220
23598288 3 18117825616953206690
238 59 17327731211356120850
238918 7 17769365033361879998
352729 6 17833260922411304889
463206 1 18261683678290213146
6287921 2 17910948363975485154
7097593 13 18124598832240158309

> <PUBCHEM_SHAPE_MULTIPOLES>
477.84
7.73
5.56
1.26
3.72
5.2
0.04
-5.94
1.02
-1.15
-0.95
-0.22
-1.27
-1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1039.073

> <PUBCHEM_SHAPE_VOLUME>
257.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$