6151
  -OEChem-04242401393D

 36 35  0     1  0  0  0  0  0999 V2000
   -0.7232    1.6321   -0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -0.3673    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    3.6548    0.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.1672   -1.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    3.5272   -1.5640 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -0.0630    0.4371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -0.5727    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -1.1525   -0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5525    0.9618    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -0.8655   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626   -2.6578   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -1.2119    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -0.9114    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -3.2153   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    2.9942   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -0.5856   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -0.6122   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    1.1984    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    1.3471    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -1.9455   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -0.4262   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -2.8196   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -3.2587    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -0.7889    2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   -2.2920    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -1.0406    2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -1.5326    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -1.1417    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    0.1339    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -2.5950   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -3.2876   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161   -4.2259   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    2.9381   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102    4.5263   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    0.4103    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -0.1341    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6151

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.28
15 0.78
16 0.78
2 -0.43
3 -0.57
33 0.37
34 0.37
35 0.37
36 0.37
4 -0.57
5 -0.8
6 -0.8
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 13 hydrophobe
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000180700000001

> <PUBCHEM_MMFF94_ENERGY>
36.791

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 17910146764702649931
14614273 12 18272093738597519362
14817 1 17258428701462790971
15490181 8 17400912004204026281
15502722 9 17329987413801746679
16945 1 18339353080855294386
20524608 308 18195253221865831942
20671657 53 18196645426608904551
20711985 344 18409439263461183554
21041028 32 18191604127746799577
21339142 126 18411418393139526154
21524375 3 17756432551915442688
23402539 116 18337101367442309722
23419403 2 17415249970531810553
23557571 272 18413108385798265726
3060560 45 16823323101056357463
57210444 14 17549003060601594150
6992083 37 18200330916971270235
7364860 26 17621315071237670043
76951 1 17172047915521119051
81228 2 18334870393639894632

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
4.85
4.25
1.39
0.02
5.63
0.22
-5.41
-1.17
2.1
-1.54
-0.29
-0.06
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.378

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$