45039639
  -OEChem-05052423433D

 49 49  0     1  0  0  0  0  0999 V2000
    0.7006   -0.1836   -0.1472 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    2.3284    1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.4328    1.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477    1.8723   -2.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -0.3584    2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -1.3179   -2.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -2.9184   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.4765    1.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    0.4159   -1.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    0.6343   -0.3240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    0.0802    0.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6878    1.3300    0.9065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8269   -1.1812    0.4945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4929    1.8204   -0.3133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1718   -2.4259   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    1.4195   -1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -0.1739    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    3.3012   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -3.7110    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391   -2.4688   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.5094    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -0.6232    0.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4526   -1.7433   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    1.5801    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088    2.7890   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420    1.1423    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -1.0390    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160    1.2345   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    0.0073   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026   -2.4742    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578    3.5461   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    3.5821    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    3.9234   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    2.5104    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -4.5970   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -3.7937    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -3.7531    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -3.4676   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -1.7888   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681   -2.2395   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695   -0.8623    2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -1.4483    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.2892    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -0.8974    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.8355   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -2.0567   -2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3235    3.5770    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426    2.5189   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027    3.1675   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 13  1  0  0  0  0
  3 41  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45039639

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.37
10 -0.73
11 0.36
12 0.28
13 0.28
14 0.06
16 0.57
17 0.65
2 -0.68
21 0.23
22 0.36
23 0.66
24 0.57
25 0.06
29 0.37
3 -0.68
34 0.4
4 -0.57
41 0.4
45 0.37
46 0.5
5 -0.57
6 -0.65
7 -0.57
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 15 19 20 hydrophobe
3 6 7 23 anion
5 9 11 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02AF401700000002

> <PUBCHEM_MMFF94_ENERGY>
68.3256

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.035

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18121232119673916436
11405975 8 18335699399964462138
11759241 127 18191310575126840942
12173636 292 18269840830719104113
12788726 201 18266719433446537987
13135754 10 13325455985466175477
13224815 77 18408889551055598694
13583140 156 17846212302177379464
1813 80 17970362622683292451
18186145 218 18188494558296993720
20645477 56 18261676982378189025
21521721 280 18339641145351287953
21709351 56 18411699907503730366
21864079 5 16154007763201473670
22393880 68 18342466941557794422
22907989 373 18131059459554210031
23227448 37 18333447659943001061
23557571 272 18411704322102479872
23559900 14 18200591385595375330
3729539 64 17473842623149379511
469060 322 17770483546040823142
633830 44 18055341445236667309
7399639 24 18264219169563665826

> <PUBCHEM_SHAPE_MULTIPOLES>
467.29
9.72
3.95
1.79
12.95
0.65
0.33
-4.21
0.71
-2.44
0.74
-0.66
-0.06
1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
938.302

> <PUBCHEM_SHAPE_VOLUME>
277.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$