NMPC 456-6,10,14 trimethyl-2-pentadecanone (2-Pentadecanone, 6,10,14-trimethyl-) (10408)
  -OEChem-11112300513D

 55 54  0     1  0  0  0  0  0999 V2000
   -7.7621   -1.0447    0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398   -0.3016    0.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3119    0.4713   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.4055    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483   -0.4506   -0.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2481    0.3806   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    0.6804   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    0.0264   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    0.5103   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3129    1.0677   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -1.0033    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7273    0.4607   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -1.5297   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103   -0.1815    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585    0.8240   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444   -0.6005   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847   -0.1477    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6200    0.1640    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8126    1.0796    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -1.0701   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    0.9407   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.2858    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -1.1873   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608   -0.9028    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -0.9486    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    1.1361    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    0.9350   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    1.1444   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    1.4922    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822   -0.7473   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -0.4571    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376    1.0258   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    1.2856    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115    1.8224    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932    1.5978   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -1.7269    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -1.5843    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.2816    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4465    1.2735   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -2.1374   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -2.2292   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -1.0864   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -0.9362   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368   -0.7051    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2302    1.3482   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639    1.5626    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749   -0.2125   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9999   -0.8924   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -1.5098   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    0.5762    2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822   -1.0431    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362   -0.4423    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8175    1.5708   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7690    1.8250    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7333    0.4995    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10408

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
586
100
521
723
48
182
152
732
193
68
118
3
667
297
284
671
183
61
526
103
300
233
142
58
740
131
382
261
324
5
613
82
59
155
639
467
674
196
127
52
659
158
398
487
670
36
353
168
7
637
81
726
443
482
98
96
75
121
263
267
554
198
111
274
205
250
108
658
163
117
249
633
9
568
128
143
10
77
734
433
459
38
685
345
18
472
151
40
43
204
76
306
480
605
69
218
65
2
303
242
253
110
185
606
604
8
426
265
733
573
53
161
41
28
363
63
6
200
692
107
175
328
37
4
136
23
722
252
394
153
66
70
80
208
260
112
106
227
714
308
50
26
288
712
424
538
17
431
99
512
30
272
350
262
257
12
510
35
13
25
97
351
528
469
337
102
84
628
85
452
44
546
619
22
296
371
497
256
673
442
140
211
612
523
572
486
465
636
700
369

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
15 0.06
18 0.45
19 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 13 hydrophobe
3 12 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000028A800000001

> <PUBCHEM_MMFF94_ENERGY>
20.1835

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17967532380420009770
106641 1 11674882208367060326
10904742 90 18409728465105567699
11135609 127 17131541860869599216
11315181 36 9295288361530082591
11638347 137 14851599960802410608
13073987 5 15502641660068995693
14123256 10 18334013886892957649
14150022 121 16226040051709027141
14251764 18 17966967223053780507
14251764 46 18410856559639809057
14428016 248 16515694333266396308
15690457 1 9511461108625114932
15716309 27 14851604392860246656
18006028 8 13183021817235201586
20621476 8 18343302552718889932
21150785 3 12823296797294232416
21315763 28 18114180843270814141
22224240 67 16587742057506167098
23035841 295 18410853274607064582
232437 2 17748828523219580851
23521765 1 18341895194688261861
249057 3 17917710235990453004
28498 318 17704076175075707596
33684 2 18410855455838475745
4325135 7 15357697495854695170
5283156 175 18343019970057387122
5758199 1 17530684311823891547
59682541 35 13695874739571764109
59755656 520 17676202506912921626
67123 10 18334576858210309205
8209 1 18413671313717863124

> <PUBCHEM_SHAPE_MULTIPOLES>
385.14
30.36
1.11
0.95
8.84
0.14
0.1
-4.63
0.45
0.62
-0.1
-1.4
0.24
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.536

> <PUBCHEM_SHAPE_VOLUME>
245

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
