24838540
  -OEChem-04262405333D

 45 44  0     1  0  0  0  0  0999 V2000
    2.5983   -0.4132    0.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    1.9657   -0.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    1.8137    0.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -3.7164    0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    0.7626   -0.2208 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5524    1.9746    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -1.5170   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -2.7493   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    0.6993    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    0.3944    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    3.0892    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    1.7083   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    3.0246   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988    0.2074   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -2.5344   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -1.1252    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -3.5842    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    0.8292   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    1.9277    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    2.8989    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -1.2894   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -1.7404   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -3.6131   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583   -3.0027    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474    1.6412    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944   -0.0961   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    0.4953    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -0.4358   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    0.3624    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    4.0168   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    3.0577    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    2.5505    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    1.7373   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912    3.0376   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062    3.8834    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5301    1.0200    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    0.2552   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -2.3123   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.6980    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868   -1.1943    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4997   -1.2386   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   -1.9602   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -4.5194    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -3.4004   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -2.7731    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24838540

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
11 0.28
12 0.28
13 0.28
15 0.28
17 0.28
2 -0.56
3 -0.56
4 -0.56
5 0.28
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
017B018C00000001

> <PUBCHEM_MMFF94_ENERGY>
25.9783

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18264212585769230059
108634 29 18340780294646683174
12038231 1 18266459811025760095
12596599 1 17558002644763001483
12596602 18 16988846115912646169
13402501 40 18409450314633478027
14251705 54 18267021648334679989
14916288 52 17330839019737394703
14940714 1 9195220686988747639
15110567 62 18410294709815207075
152267 14 17474380280377848311
17093844 170 18340482378207836384
19930381 70 18337671915213794819
20621476 13 18410295822022228915
20645477 70 18261951963866131625
21197605 99 18054230105485567247
21673915 165 18413388730845311949
3014063 31 18338800018238185847
4283 87 18271513282710594079
5283384 97 18270667771470182511
556388 4 18337951173602083373
8199 65 18410856525565089228
9795274 37 17901667060018910259

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
9.29
5.15
0.68
8.22
2.88
-0.02
0.02
0.01
-0.38
0.28
-0.05
0.02
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.282

> <PUBCHEM_SHAPE_VOLUME>
209.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$