60423987
  -OEChem-04192423023D

 47 48  0     1  0  0  0  0  0999 V2000
    2.8385    1.1280    0.3728 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    3.1745    0.8027 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -2.7512   -0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1647   -1.6280   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    0.0750    0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    1.2956   -0.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -1.1082   -0.8892 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    1.2146   -0.5460 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8541    2.1916   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    2.3419   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    0.7813    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    1.6233    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    2.5350   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    0.0226   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -0.5952   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    3.4462    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497    1.3448    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845   -1.4083   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503   -0.8448    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828    0.5318    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -2.3689   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -3.1706    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -3.2470   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4201   -0.9728    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -3.6111    1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    1.1448   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    1.7608   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141    3.1820   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786    2.6798    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    2.5563   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480    3.3944   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -0.9881   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    4.3704    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    2.4100    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -1.0687   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338    1.0382    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089   -2.8942   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -2.1838   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -3.4202    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -4.3315   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -3.0793    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -2.8504   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4967   -0.4979    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6255   -0.2738   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1949   -1.7456    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -4.1964    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -3.3970    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60423987

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.46
10 0.05
11 0.05
12 0.33
14 0.57
15 -0.15
16 -0.11
17 -0.15
18 0.08
19 0.08
2 -0.08
20 -0.15
21 0.44
22 -0.29
23 0.28
24 0.28
25 -0.3
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.37
36 0.15
39 0.15
4 -0.36
46 0.15
47 0.15
5 -0.57
6 -0.57
7 -0.73
8 0.29
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 13 hydrophobe
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 2 6 10 12 16 rings
6 11 15 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0399FF3300000002

> <PUBCHEM_MMFF94_ENERGY>
66.8844

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10939801 23 18342173410739544550
117089 54 17770233669803817294
11756154 67 18194126214469655998
12107183 9 18196946473709625689
12174731 88 17902501598309399530
13533116 47 18412547626257481984
14216079 64 18411418423647032023
14347332 77 18263361404491271664
14866123 147 18198913522245883833
15001296 14 18261108595381643866
15250474 111 18410294688472180942
15475509 35 18272365404153886496
16728300 4 18340483379331017879
17492 89 18339079273249846676
19958102 18 18261103059184331661
21585483 132 17985247806953344263
23559900 14 18125997415811479577
3004659 81 18260268573025020844
312425 54 18059577940858514576
3246872 21 18053096509060685878
335352 9 18269275832868084189
3680242 22 18410867550640675527
4073 2 18192716863246693672
463206 1 18336830917261428730
5104073 3 18059856104711046928
559249 180 18408884045150618541
6201320 77 17243618336430658419
7970288 3 18410855494509142139

> <PUBCHEM_SHAPE_MULTIPOLES>
494.62
17.99
4.82
0.87
2.08
1.56
-0.13
13.75
-0.86
3.72
-0.69
0.87
0.22
-1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
998.661

> <PUBCHEM_SHAPE_VOLUME>
292.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$