46501805
  -OEChem-04242417213D

 49 50  0     0  0  0  0  0  0999 V2000
    0.7511   -3.0222    0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274    0.9435    1.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    0.1382    0.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -1.3891   -0.6466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -2.1288   -0.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -0.8916   -0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    0.4967   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -0.6107   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    0.8981   -2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    1.2513   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -0.9638    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -3.0649   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -2.5028   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    0.0053   -3.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    0.8983    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -0.2092    1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -3.1412   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847    1.5219   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -4.5208   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668    1.8401    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    0.1969    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246    2.4544   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    3.0910    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    3.7055   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    4.0238   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423    0.9801    2.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.9079   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    1.9347   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    2.1159   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -1.0907   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -1.8050    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -2.4874   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -4.0711   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -1.0424   -3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    0.3442   -4.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018    0.0455   -3.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092    1.4856    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -0.4830    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -5.0952    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -5.0264   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -4.4628    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    2.2181   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -0.7857   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    3.3450    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    4.4315   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    4.9975   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491    1.9419    3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    0.8050    2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788    0.1865    3.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46501805

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 -0.15
11 -0.15
12 0.12
13 0.57
15 -0.15
16 -0.15
17 0.33
18 0.09
19 0.06
2 -0.36
20 0.08
21 0.54
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
29 0.15
3 -0.57
30 0.37
31 0.15
37 0.15
38 0.15
4 -0.55
42 0.15
43 0.37
44 0.15
45 0.15
46 0.15
5 -0.51
6 -0.37
7 -0.14
8 0.12
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 donor
6 18 20 22 23 24 25 rings
6 7 8 10 11 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
02C58FAD00000001

> <PUBCHEM_MMFF94_ENERGY>
85.6109

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17479225960916718456
11370993 70 17979052917348531224
12156800 1 14825794503859282235
12553582 1 18338244868061314773
12788726 201 18260838145189888212
13009979 54 18042392690312769674
13140716 1 18196650924588419553
138480 1 16683152939294878603
17492 54 17973733767829708437
17876694 64 17896302787942927404
17980427 23 17676207927752590028
19930381 70 17689708663109601941
20600515 1 18200600327026104417
20715895 44 17753878429813248149
22149856 69 17979082583817448945
22749437 52 18047746001426263765
23419403 2 17413281904858280585
23557571 272 17915756468516337230
23559900 14 17619894072464828337
238 59 17833284020708077305
3052486 1 18122045757413203210
350125 39 18124326999185510579
35225 105 18343302561282438166
3797600 57 17172123756190469450
469060 322 18121233231258394235
81228 2 17982197765717780370
9981440 41 18049984615906342873

> <PUBCHEM_SHAPE_MULTIPOLES>
502.52
6.22
5.33
2.04
3.24
2.33
0.39
-1.24
-0.37
-5.78
1.14
1.9
-0.52
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1052.352

> <PUBCHEM_SHAPE_VOLUME>
282.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$