46499854
  -OEChem-04262420273D

 39 41  0     0  0  0  0  0  0999 V2000
    6.3775   -0.1399   -1.4184 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700    1.7561   -1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -2.7865   -0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.0245    0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -0.0214    1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -0.5165   -0.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -1.6821    0.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -0.5316   -0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.0760   -0.2194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    0.6859   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259   -0.5109    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    0.7119   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -1.7369   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1537    1.8471   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555   -0.5514    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4817    1.8036    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0314    0.6074    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -0.2746   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426   -0.3172   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    0.1989    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    0.1846    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417    0.4560    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.4873    2.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3267    0.3737    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554    0.0570   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -2.5321    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467    2.7895   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6967   -1.4763    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.7426   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0892    2.7037    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0654    0.5784    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   -1.3202   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    0.4210   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1406    0.6981    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523    0.0591    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    0.0724    2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    1.5723    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3274    0.5397    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621   -0.0678   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  1  0  0  0  0
  8 29  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46499854

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 0.09
11 0.12
12 0.54
13 0.69
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.57
19 0.34
2 -0.57
20 -0.05
21 0.47
22 -0.15
23 0.06
24 -0.15
25 -0.11
26 0.37
27 0.15
28 0.15
29 0.37
3 -0.57
30 0.15
31 0.15
34 0.15
38 0.15
39 0.15
4 -0.22
5 -0.57
6 -0.12
7 -0.55
8 -0.43
9 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 7 donor
1 8 donor
1 9 acceptor
5 1 20 22 24 25 rings
6 10 11 14 15 16 17 rings
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10

> <PUBCHEM_CONFORMER_ID>
02C5880E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.6439

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.699

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186802457088373497
10165383 225 18272371950279566235
10299344 5 17530965787433591578
10411042 1 17977666739215994531
10638233 991 16878230839917411700
106641 1 15647060369173056712
11315181 36 17676489458663432989
11524674 6 17704352190553575183
12236239 1 17312819364546521596
12516196 113 12179843901159312310
13073987 5 14418401158250213852
13533116 47 17917147183311673382
13914758 101 14548744984351905706
14251764 18 17458063768170138936
14251764 46 18202847651451965436
14849402 71 17241337987822423164
14856354 85 17968098659189876415
14933364 13 18411138048219002268
15183329 4 18113611305417413190
15419008 47 18059853957116915056
15461852 350 18201994456937055053
15510794 2 17988926683039387782
15716309 27 16298103181358236232
15927050 60 18342736321264125831
17093844 174 18059853995333166019
19377110 9 16950557766684872920
21033648 29 17917131902038872584
21150785 3 11384113046728665152
21365058 27 17458346338047630290
21792961 116 17917998235686877706
220451 1 17822003221055686826
22224240 67 15140682488514634344
23198884 109 14476957887686647353
23522609 53 17386588906821497972
23559900 14 17988920102621631778
2838139 119 15985107410056375817
28498 318 17132120122391271822
3545911 37 18343019986804648566
4073 2 18259708921643763650
4325135 7 17748828518360123964
5265222 85 18266746968698085518
5758199 1 17458063772776271592
59682541 35 13262688049434296372
59755656 215 18130791131783778014
59755656 520 16415476064945748919
7226269 152 18201719540038028817

> <PUBCHEM_SHAPE_MULTIPOLES>
474.94
25.21
1.58
1.21
29.1
0.48
-0.21
-6.39
-0.89
-3.34
0.08
1.77
-0.18
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.942

> <PUBCHEM_SHAPE_VOLUME>
264.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$