444899
  -OEChem-06042102423D

 54 53  0     0  0  0  0  0  0999 V2000
   -0.0983   -2.0287    2.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -0.4083    1.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    1.8540   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134    1.6686   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636    2.8901   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014    0.6476   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    3.0180   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6369    0.4809   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -2.5433   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -2.6532   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    2.7406   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    2.2683    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -2.7122    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -2.6193   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -0.5419   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    2.1310    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -1.7173   -2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -0.3011    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    0.9839    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302   -0.8386   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -0.7298   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -1.5890    2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    2.1518   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618    0.8889   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    1.3420    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    2.6323   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    3.8715   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    2.6492    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -0.3228   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    0.9686   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    3.3545   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1847    1.4280   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2561   -0.2518   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946    0.1297    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.5723   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -3.3101   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -3.6131   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.8979   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    2.8632   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    1.3540    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    3.0214    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -3.6753    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850   -2.7028    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -3.4353   -2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    0.2868   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -0.1778   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -1.8421   -3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    3.0190    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -1.0751    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -0.2852    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292    0.9775    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851   -1.1563   -2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -0.9845   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -1.2895    3.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 54  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  2  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 22  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  2  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  2  0  0  0  0
 16 48  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  2  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444899

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 0.14
11 -0.29
12 0.28
13 0.06
14 -0.29
15 0.28
16 -0.29
17 -0.29
18 0.28
19 -0.29
2 -0.57
20 -0.29
21 -0.29
22 0.66
31 0.15
39 0.15
44 0.15
47 0.15
48 0.15
5 0.14
51 0.15
52 0.15
53 0.15
54 0.5
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 22 anion
4 9 10 13 14 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006C9E300000005

> <PUBCHEM_MMFF94_ENERGY>
11.2385

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 17556275595369305321
12422481 6 18122086435966686627
13402501 40 18343021056114518020
13965767 371 17336487687605168096
14251757 17 18059294266963737415
14251764 3 18410295783245918235
14251764 38 18196646513767737519
15406563 5 7996814547659378681
20905425 154 17831285117190428593
238 59 17846787264985412230
35225 105 17894901910891134430
4409770 3 17981074954251392990

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
7
4.36
2.59
6.47
0.39
-0.67
2.54
0.2
0.25
0.38
-0.87
-1.89
2.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
829.998

> <PUBCHEM_SHAPE_VOLUME>
271.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
