NMPC 496-7-Pentadecyne (549063)
  -OEChem-11112301043D

 43 42  0     0  0  0  0  0  0999 V2000
    2.2386   -1.7889   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -1.9560    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015   -0.5918    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -3.1198   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    1.6811    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    2.8872   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429    1.2146   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -0.4044   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -3.2808    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    3.3337    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.0007   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237    0.7636    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    4.5244    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -2.1062    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -1.1563    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -2.7032   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958   -1.6518   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238   -2.1019    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192   -1.0203    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -0.7400    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.3184    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -2.9859   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -4.0531   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    1.9360    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    0.8672    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    2.6374   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    3.7229   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534    2.0350   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    0.9710   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -0.2308   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -1.3172   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -3.4701    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -4.1647   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    3.6024    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    2.5055    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -0.2714   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    0.2640    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.8799   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    0.6043    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645    1.6988   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    4.2756   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    4.8285    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    5.3799   -0.0885 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 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  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 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
549063

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
235
379
118
5
322
162
4
508
83
467
203
510
523
201
455
246
431
73
125
373
109
174
19
70
121
410
94
25
158
473
234
502
285
367
3
47
453
165
114
143
53
522
452
77
525
15
102
517
30
441
376
2
147
507
199
354
172
272
103
28
40
475
546
469
12
345
100
440
524
472
119
6
69
535
468
222
16
442
173
80
382
435
501
33
398
154
465
372
547
185
22
330
112
248
405
485
23
521
388
26
90
281
27
96
429
93
339
390
116
88
29
408
56
477
21
419
409
394
48
106
392
89
215
268
230
310
393
9
8
58
424

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
11 0.2
14 -0.2
15 -0.2
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 13 hydrophobe
3 5 6 10 hydrophobe
3 7 11 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000860C700000001

> <PUBCHEM_MMFF94_ENERGY>
-5.0726

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.312

> <PUBCHEM_SHAPE_FINGERPRINT>
10429389 16 17841462283718757734
10498660 4 18337952277414096295
12038231 1 17978510836762513932
14123250 116 17841438024720167288
14647877 51 18053381282751640760
15003188 8 16030402534148877264
15006816 218 17402613442202146897
20621476 82 18198038422463560576
20765182 40 18410565190039598120
21141583 151 18342740685123600744
21344244 246 17116055445318716551
23590187 71 18410855417363481966
23590187 85 18339084770079809930
526903 126 18266741268864611251
5312544 6 17186157570595125301
6433294 58 17978232982659947052
69474 34 18119269469785673035

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.57
5.86
0.74
8.44
4.71
-0.01
-0.37
-0.81
-1.12
0.57
-0.04
0.06
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
556.022

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
