NMPC 1578-Undecane 6-phenyl (20660)
  -OEChem-12162311433D

 45 45  0     0  0  0  0  0  0999 V2000
   -0.0123    0.6000   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    1.2619    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    1.2334    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    0.8649   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    0.7831   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -0.9125   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    1.6086    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    1.4685    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951    1.1021   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    1.0822   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -1.6808   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -1.4737    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014    1.8081    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3116    1.8422    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -3.0682   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -2.8614    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -3.6584    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    0.8371   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    1.0366    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    2.3519    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    1.0842    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    2.3225    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    1.0487   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481   -0.2094   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   -0.2999   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    1.0014   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    2.6838    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154    1.4694    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    1.2203    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    2.5559    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    1.2618   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    0.0233   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856    0.0048   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    1.2966   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -1.2314   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823   -0.8957    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3597    1.6384    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.4322   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514    2.8873    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192    1.5499   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4624    1.6292    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794    2.9223   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -3.6890   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -3.3214    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443   -4.7387    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20660

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 -0.15
12 -0.15
15 -0.15
16 -0.15
17 -0.15
35 0.15
36 0.15
43 0.15
44 0.15
45 0.15
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 14 hydrophobe
6 6 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000050B400000001

> <PUBCHEM_MMFF94_ENERGY>
23.168

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
13052359 8 18337112392132527307
13257819 101 17314210225281069373
13631057 29 18200587125367294599
13968360 50 18335693915111837847
15664445 248 17481436975874195735
17539 30 17910950571604973574
17980427 23 17096096895475431557
20554085 129 18129925824147841968
20567600 254 18409445873479304837
20567600 347 18335986380809612559
20602899 9 15913334627910434420
20645477 70 18195805177356947581
21054139 6 18342446089475436581
21521239 73 17846498101827111028
21524375 3 18411134736092484764
22182313 1 18195275336299342542
22224240 67 18408884053608807777
23402539 116 18271519892217337220
23598288 3 17899145094045917214
33824 294 18336548201571588001
366044 4 18412261752875460116
3759504 43 18335983163742003420
42630746 31 18270116803684154295
474229 33 18336829788053976577
559249 180 18336541707844754722
59755656 520 18335976540970927068
6138700 20 18268434521504535030
7364860 26 18196370321495376871
77188 2 17400638221171591811
81228 2 17760347186877501977
81539 233 18335979770886592749

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
11.11
3.88
0.95
0.24
4.86
0.02
-15.22
-0.33
-0.19
0.22
0.02
0.54
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.013

> <PUBCHEM_SHAPE_VOLUME>
208.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
