NMPC 368-3-methyldodecane (28469)
  -OEChem-10152314473D

 41 40  0     1  0  0  0  0  0999 V2000
   -4.2418   -0.4543    0.2204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9316    0.2111   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -0.3863    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748    0.3646   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -0.3332    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    0.3954   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841    0.3211   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.3226    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583   -1.9112   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    0.3526   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    1.7614    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124   -0.3689    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    0.3701   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495   -0.4608    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    0.2025   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    1.2660    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -0.3981    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -1.4284   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    1.3931    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    0.4234   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -0.3769    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109   -1.3675   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    1.4240    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    0.4546   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297    0.3148   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3823   -0.1994    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -0.3790    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   -1.3554   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115   -2.3860   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -1.9747   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696   -2.5027    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    1.3692    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    0.4640   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    1.8153    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879    2.3871   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5190    2.1948    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -1.3688   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562   -0.5094    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    0.4988   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    1.3602    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1590   -0.1907    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28469

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
17
337
8
519
72
102
5
318
281
133
492
121
277
362
26
517
124
25
258
59
163
395
193
9
457
187
179
320
32
47
360
3
464
48
4
293
56
449
120
516
24
115
186
292
6
205
23
76
249
354
41
86
171
111
172
305
105
196
288
502
384
42
447
332
10
88
84
424
142
44
152
71
190
65
77
36
178
466
161
369
414
148
232
22
52
505
474
200
468
351
330
404

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 13 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00006F3500000001

> <PUBCHEM_MMFF94_ENERGY>
1.8607

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17489871557456683273
12091667 2 18410013251754725475
13288520 33 18412262878774057223
13533116 47 17095793344831062904
13964095 4 18342740697908353788
14123238 8 17458060473967191642
1420 363 17203615904151735070
14251718 22 18408322207371921018
14251731 8 18202282511102204875
14251764 18 18260265244335383843
14251764 46 16225767419626632161
15048467 5 18335421244491205145
15242439 84 17846776317023922219
17093844 174 18411696599772316049
17834072 33 18336547209207360868
17834072 8 17703788115608352241
17834076 25 17676206870488274496
19489759 90 17775284954732253665
20281389 69 18186517687640164317
20621476 66 18261396615883121701
20621476 8 18187082802325194004
20645477 70 16486700151839195391
21130983 4 17530688719230658708
220451 1 17894628149960718946
23402539 116 18410007749711604927
23521765 1 18341894095134299620
23536379 177 18409166602047228594
23559900 14 18201151130727454672
300161 21 18260823787335887235
42788 4 18410011043930434712
4463277 17 18409449193905651884
57583515 80 18130790048750243448
8209 1 18409729565096554716

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
18.81
1.24
0.68
18.29
0.12
0
-2.58
0.85
-2.42
0.01
-0.01
0.01
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.383

> <PUBCHEM_SHAPE_VOLUME>
176.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
