25138013
  -OEChem-04242407223D

 39 41  0     0  0  0  0  0  0999 V2000
    0.7864   -2.7620    1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -3.2818   -1.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    2.4224    0.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    0.8599   -0.5751 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    1.6259   -0.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    3.9868    0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -2.0829   -1.9748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626    1.2231    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.4738   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    0.1197   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    1.9197   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   -1.0666   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    2.6915    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059    1.1403    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -1.1495    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381   -0.0460    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -0.9613    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -1.3118   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.2043   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -2.2867    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8619   -2.6373   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -3.1247    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    4.2082   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -2.2173   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999    0.2307   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    3.2484    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    1.1217   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360    1.9925    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142   -2.0625    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280   -0.1104    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -0.3459    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429   -0.9456   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997    3.4271   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   -3.2898   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -4.1592    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    5.2499   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189   -1.2637   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -2.8703   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628   -3.6965    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 39  1  0  0  0  0
  2 24  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25138013

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
96
83
26
29
112
118
121
79
54
75
129
81
80
113
141
49
2
22
52
105
91
23
117
131
97
13
50
130
47
142
93
43
44
25
74
127
11
111
90
123
71
143
3
88
58
51
125
55
120
60
116
78
124
65
92
147
4
136
33
115
138
32
85
100
145
72
135
39
14
84
5
139
89
66
70
24
41
76
69
68
104
45
114
21
87
8
119
27
94
109
6
106
86
102
103
38
128
134
20
108
133
56
122
9
126
34
63
95
40
140
37
62
144
137
110
46
53
12
77
146
31
57
61
99
59
107
16
17
48
98
18
73
7
28
101
10
35
15
82
67
42
132
30
64
36
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.53
10 -0.15
11 0.41
12 0.09
13 0.72
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 -0.15
22 -0.15
23 0.16
24 0.54
25 0.15
26 0.4
27 0.4
28 0.15
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.37
38 0.37
39 0.45
4 -0.6
5 -0.62
6 -0.62
7 -0.8
8 0.1
9 0.1

> <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 3 5 6 13 cation
6 5 6 11 13 19 23 rings
6 8 10 12 14 15 16 rings
6 9 17 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
112

> <PUBCHEM_CONFORMER_ID>
017F935D00000001

> <PUBCHEM_MMFF94_ENERGY>
92.621

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 17472140575064578162
10721379 63 17541043971202150399
11014199 57 18341043094789475654
12156800 1 12601268917972779247
12553582 1 18337950082696331374
12788726 201 18119823408844666690
13140716 1 18051977214249028952
13402501 40 16461919757994081651
13583140 156 18187369839933626603
138480 1 18409171008546965888
14081887 123 18051669098190840704
14117953 113 18054512396658545053
14178342 30 18127680750200473577
15403338 16 17389666281096264435
16110190 28 18270686368277731354
19026451 147 17838022129861316023
19319366 153 18115046150775070550
19930381 70 17903645420787473971
20291156 8 18336550391466962336
21634736 98 18410579500327439150
23598288 3 17829036615901246170
238 59 17903631126893368674
238918 7 17047094642379565494
352729 6 17256803391575920556
6287921 2 18199460129326049706
7097593 13 18341052998988724421
9981440 41 17546720916838584160

> <PUBCHEM_SHAPE_MULTIPOLES>
457.27
7.12
5.51
1.22
1.21
3.95
0.04
-4.7
-0.87
-2.4
0.43
0.46
-1.11
-1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
996.826

> <PUBCHEM_SHAPE_VOLUME>
244.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$