NMPC 210-22-Tetracosahexaene (129702098)
  -OEChem-10132317023D

 62 61  0     0  0  0  0  0  0999 V2000
    6.4084    0.4730   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218   -0.6720   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773    1.8777   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012   -2.0416   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    2.3258    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113   -3.1853    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    2.2738   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -3.0606    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    2.7252    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -3.0674    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    2.7113    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -2.0781    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    1.9338    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -2.0869   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    1.9294    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.1944    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497    1.1898   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    0.4109    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686    0.4020   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0583   -1.1783   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -0.3767    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6818   -1.1603    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6861   -0.3837   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9658   -0.1564    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.2819   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215    0.4532   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979   -0.4621    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -0.6927    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453    1.9313   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6272    2.5955   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427   -2.2496   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066   -2.0162   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    3.3530    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309    1.7105    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -4.1359   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361   -3.2234    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    1.2536   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    2.9117   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169   -2.1729    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   -3.9219    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    3.7457    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811    2.0819    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -3.9411   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    3.3827   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -1.2056    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    1.2646    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -1.2265   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -2.9956   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -2.0165    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    2.6071   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    0.5164    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    1.8562   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705   -0.2532    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.0662   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0096   -0.9731   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4819   -2.1832   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5172   -1.8137    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880   -1.0408    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8651    0.2734   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9681   -0.1993   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0580   -0.3502    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5839    0.8617   -0.0290 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 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  5  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  2  0  0  0  0
 10 43  1  0  0  0  0
 11 13  2  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  2  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  2  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  2  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 22 23  2  0  0  0  0
 22 57  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129702098

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
97
125
21
118
115
56
77
95
177
173
159
5
162
1
176
167
161
11
191
186
116
147
55
78
185
192
6
190
104
131
107
62
123
126
166
92
38
130
20
32
108
23
156
140
35
122
31
54
10
85
174
111
144
13
8
64
114
170
74
90
163
182
76
139
172
113
102
7
145
66
187
112
150
158
53
94
39
179
83
135
52
106
44
67
153
133
164
160
96
84
154
16
36
168
180
169
93
24
89
188
119
79
37
136
143
157
45
18
183
101
70
100
63
9
98
68
99
117
155
128
46
88
47
132
12
42
14
51
28
81
33
57
181
175
61
152
149
75
189
50
142
29
72
71
80
134
120
22
43
171
103
127
137
91
25
15
4
60
148
69
86
109
65
110
59
146
138
27
82
49
178
17
34
129
58
3
141
165
41
105
26
40
151
73
121
19
184
87
48
124
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
10 -0.29
11 -0.29
12 -0.29
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 0.14
21 -0.15
22 -0.29
23 -0.15
43 0.15
44 0.15
45 0.15
46 0.15
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
57 0.15
58 0.15
59 0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
1 24 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
13

> <PUBCHEM_CONFORMER_ID>
07BB18D200000002

> <PUBCHEM_MMFF94_ENERGY>
8.4365

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11204353 107 18261961846180179347
12522641 24 17703504484389488600
12838863 1 18188767229466954626
14202775 3 18265336287439203275
14216079 64 18413390951380762565
15328684 2 17274556347299930643
16067689 302 18412546505033491887
17134984 74 18408041802258746476
19841028 212 18410290312006456555
20771845 140 16487257655790007076
20771845 171 17967538995450679628
21133410 52 17681272158816505338
21360442 67 18261114131910512226
2835820 82 18410575041756214658
33532 11 18342738546330445477
439807 62 18409168805375994423
57828716 16 16845301505736188009

> <PUBCHEM_SHAPE_MULTIPOLES>
493.91
32.08
4.16
0.89
94.6
1.29
-0.03
13.87
-5.49
-10.77
0.79
-0.89
0.09
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.969

> <PUBCHEM_SHAPE_VOLUME>
304.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
