57459335
  -OEChem-05122405153D

 87 87  0     1  0  0  0  0  0999 V2000
    2.2095   -3.7415    2.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -1.7072    2.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    1.2286    1.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -1.5952   -2.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -2.5060   -4.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1609    0.9569    0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -2.7552    1.1971 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8189   -3.2144    0.2843 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3152   -2.4642    0.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5390   -2.2305   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -1.6062    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -3.5105    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -3.7137    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -0.6220    0.6729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5425   -2.6258   -1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -0.4832    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    0.6547    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -3.7797   -2.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -1.8835   -1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    1.2281   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    4.7295   -0.6911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4436   -0.6907    1.4076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6299    0.6470    0.6788 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1564    4.5070   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    2.4867   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    0.6899   -2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    3.2104   -1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    3.7080   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    3.1997    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -2.0625   -2.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    1.6521    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    6.1339   -0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -0.5665    2.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    2.2115    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519   -1.5314    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    3.7014    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8436   -0.9919    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363    0.4693    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948    2.8674    2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -1.8390    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -4.1764   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -1.8421   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -2.0930   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -1.2439   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -3.8419    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -4.3113    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -2.6224    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903   -4.3201    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842   -3.4422   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -4.3350   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -1.1142   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -3.6608    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019    0.0049    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    0.1190    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097   -1.4633    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    1.1676    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -3.4672   -3.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -4.2025   -3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -4.6029   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -1.0583   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    4.6683    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606   -1.1926    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455    0.4665   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891    5.3246   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    4.5886   -2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    2.8677    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    1.4148   -2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.4616   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -0.2319   -2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772    2.8752   -2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    3.3630   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    1.9379    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    6.2721   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    6.3346   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    6.8945   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    0.0194    3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -0.0905    3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -1.5551    3.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   -2.6117    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    1.9027   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795    3.7378    2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    4.7441    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7086   -1.6137    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    1.8207    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    3.2533    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    2.8947    1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468   -1.6803   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 52  1  0  0  0  0
  2 11  2  0  0  0  0
  3 23  1  0  0  0  0
  3 38  1  0  0  0  0
  4 30  1  0  0  0  0
  4 87  1  0  0  0  0
  5 30  2  0  0  0  0
  6 38  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 42  1  0  0  0  0
 10 15  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 14  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 51  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 20  2  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 30  1  0  0  0  0
 19 60  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 32  1  0  0  0  0
 21 61  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 22 35  1  0  0  0  0
 22 62  1  0  0  0  0
 23 31  1  0  0  0  0
 23 63  1  0  0  0  0
 24 27  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 27  2  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 29  2  0  0  0  0
 28 71  1  0  0  0  0
 29 34  1  0  0  0  0
 29 36  1  0  0  0  0
 31 34  2  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 80  1  0  0  0  0
 35 37  2  0  0  0  0
 35 79  1  0  0  0  0
 36 39  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 37 38  1  0  0  0  0
 37 83  1  0  0  0  0
 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
 39 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57459335

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
26
128
12
58
122
134
124
48
155
105
51
21
93
163
87
117
171
3
177
18
60
148
89
90
13
78
8
137
64
99
96
136
166
127
43
118
22
46
75
57
169
80
9
98
92
77
135
184
14
71
69
167
114
174
73
112
141
126
170
54
100
85
35
67
76
130
31
120
53
110
56
62
132
131
153
104
176
101
164
91
150
82
113
143
83
19
65
50
36
15
180
162
158
157
179
49
125
74
106
103
107
183
144
23
25
173
168
149
94
27
59
81
102
42
7
52
129
10
40
33
2
151
165
68
95
156
115
97
5
29
84
79
139
44
47
178
72
121
111
142
66
133
55
154
116
24
70
39
160
20
37
28
147
45
123
108
109
145
32
181
175
172
41
16
88
30
17
61
86
159
4
1
146
63
119
140
152
138
38
161
11
182
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.68
10 0.14
11 0.45
14 0.2
15 -0.28
17 -0.29
18 0.14
19 -0.14
2 -0.57
20 -0.14
21 0.14
22 0.14
23 0.42
24 0.14
25 -0.15
26 0.14
27 -0.29
28 -0.29
29 -0.14
3 -0.43
30 0.71
31 -0.29
34 -0.15
35 -0.29
36 0.14
37 -0.14
38 0.71
4 -0.65
5 -0.57
52 0.4
56 0.15
6 -0.57
60 0.15
66 0.15
7 0.28
70 0.15
71 0.15
72 0.15
79 0.15
80 0.15
83 0.15
87 0.5
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 13 hydrophobe
1 16 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 26 hydrophobe
1 32 hydrophobe
1 39 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 30 anion
4 21 24 27 28 hydrophobe
6 3 22 23 35 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_CONFORMER_ID>
036CC28700000006

> <PUBCHEM_MMFF94_ENERGY>
78.4388

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.299

> <PUBCHEM_SHAPE_FINGERPRINT>
10815517 723 18412255113736767886
1361 2 18261966240084099560
14840074 17 18130218269009050603
15160629 57 18411146814548336585
15961568 22 18337678503203127210
15975801 100 18268717104693188348
20764821 26 17759523661532682104
21133410 62 17968651739223601254
21792965 11 17095805421329864739
469060 322 18266995350229055003
50150288 127 17265012796201810913
5047190 2 18270676597200779151
50677037 204 18269816749264470626

> <PUBCHEM_SHAPE_MULTIPOLES>
767.39
12.29
7.7
3.17
7.03
7.33
1.87
-2.79
-4.83
-4.96
2.39
1.15
-2.29
-4.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1526.627

> <PUBCHEM_SHAPE_VOLUME>
453.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$