NMPC 271-2-Nanonone (13187)
  -OEChem-10132317253D

 28 27  0     0  0  0  0  0  0999 V2000
   -3.4454    1.3182   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.3849    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -0.5537   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -0.3946   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951    0.2307    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    0.5453    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -0.6791   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557   -0.2266   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    0.0872   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -0.7124    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891    0.9762    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    1.0909   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -1.1593   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -1.2460    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -1.0022   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -1.0858    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287    0.8584    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    0.9140   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    1.1682    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    1.2208   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -1.3010   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -1.3375    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -0.8376   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380   -0.8871    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    0.4650    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627   -0.0375    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -1.2968    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468   -1.3745   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13187

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
203
155
233
28
61
242
5
126
64
104
14
237
8
240
117
219
4
238
204
21
232
63
31
124
194
157
144
177
209
18
179
159
236
133
84
66
73
239
47
102
51
19
135
108
235
217
147
3
137
49
40
176
230
11
206
143
2
231
169
222
67
105
201
198
165
50
34
241
178
101
187
35
210
54
88
170
110
172
45
33
56
221
6
202
234
162
192
94
174
211
111
59
95
52
92
71
207
55
32
70
42
82
7
77
205
57
213
75
127
229
22
62
76
150
154
140
96
188
20
186
53
148
113
166
163
132
83
112
79
196
106
98
185
43
72
228
136
89
69
227
65
146
13
158
168
68
44
120
122
99
109
15
87
214
189
80
93
17
90
224
220
130
12
161
145
103
23
114
190
97
81
171
10
193
58
36
218
16
160
128
9
119
107
225
86
181
199
200
37
197
100
30
39
212
38
167
129
139
175
118
60
121
216
183
25
26
184
141
27
182
116
180
29
152
208
215
151
195
149
138
223
41
125
24
46
153
123
131
226
91
142
173
191
74
156
164
48
115
85
134
78

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
7 0.06
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0000338300000001

> <PUBCHEM_MMFF94_ENERGY>
-0.4112

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.31

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413108364059678466
114248 4 18060701705986840018
14123238 8 17967533480195349078
15501527 16 18342179930072956897
17834072 33 18261394502590043454
17834076 25 14548739508010114159
190213 19 17095526192626083419
20279233 1 18271535255425916726
20645477 70 17988649536952089118
20719005 15 18410575093543183330
20828058 21 18411420609310599574
22485316 2 18273493472934563750
23402539 116 18412820300882736975
366044 4 18407759248686491258
42788 4 18410855468744476642

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
11.52
0.94
0.61
4.99
0.12
0
-0.34
0
-0.53
0
0.03
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
356.835

> <PUBCHEM_SHAPE_VOLUME>
130.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
