11056753
  -OEChem-04232405203D

 58 57  0     1  0  0  0  0  0999 V2000
    4.8157    1.8228    1.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -3.2869   -1.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -2.4200    0.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    1.2776    1.4695 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1551    0.7139    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583    0.2172    2.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.8181   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.9299    2.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    1.2420   -2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    0.8659   -2.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -2.1930    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504   -2.1727    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    0.9756   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -2.7671   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -1.6337    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    2.2605   -1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178    0.7255    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   -0.3414    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    2.3105    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.8555   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    2.0590    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -2.7850   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    2.7671    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211   -3.3813   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    2.0861    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    0.1474   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    0.0189    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    0.6938    3.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -0.1833    2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    2.4380   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    2.4968   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -1.6205    3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -0.5736    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -1.5006    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    1.1169   -2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018    2.2117    2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.1772    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -2.7817    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    0.4646   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -1.6265   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -3.1979   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    0.8339   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.1457   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -2.1662   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -3.7965   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803   -2.3402    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    2.7261   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050    0.8286   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    0.4489   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196   -0.0596    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    1.2253    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    2.7154    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613    3.7995   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999    2.4789    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    3.7353    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454   -2.3849   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272   -4.0268   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -3.8235   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 36  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  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  2  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  2  0  0  0  0
 15 46  1  0  0  0  0
 16 20  2  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 23  2  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11056753

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 -0.29
12 0.14
13 0.28
14 0.06
15 -0.29
16 -0.29
17 0.28
18 -0.29
19 0.28
2 -0.43
20 -0.29
21 -0.29
22 0.66
23 -0.29
24 0.28
3 -0.57
35 0.15
36 0.4
39 0.15
4 0.28
46 0.15
47 0.15
50 0.15
53 0.15
54 0.15
55 0.15
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 3 acceptor
1 8 hydrophobe
4 11 12 14 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00A8B67100000001

> <PUBCHEM_MMFF94_ENERGY>
22.745

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11118852 30 18334305287560246845
11725454 13 17131557257488377054
12422481 6 18335127653585813314
12633257 1 18058725956437755776
12788726 201 18050866699141601525
13615921 28 17198544749780550216
13642711 20 17060044960898308866
13947920 75 18118706523884275068
14081887 123 18272377481612289937
14251764 3 17632019740130492232
19319366 153 16454903727220719357
23559900 14 18267602224929193853
24941158 1 16844739607733619686
35225 105 18201439215796165280
445580 8 18261958560708525275
474144 1 17751651072230591413
5282274 181 18264765455038307366
6287921 2 18196943179906883551
7064713 232 18410013195941548649

> <PUBCHEM_SHAPE_MULTIPOLES>
476.3
9.22
4.67
2.55
1.31
2.56
-0.03
-1.3
7.07
1.05
-1.4
-3.14
-0.71
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.45

> <PUBCHEM_SHAPE_VOLUME>
292.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$