NMPC 1375-Palmitoyl Chloride (8206)
  -OEChem-12162307173D

 49 48  0     0  0  0  0  0  0999 V2000
   -9.9018   -0.7989   -0.1308 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.4334    1.4091   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    0.4061    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -0.4433    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -0.3737    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    0.3951    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.4727    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -0.4476    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -0.3687   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    0.3376    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    0.4666    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6145   -0.5601    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2074   -0.3736   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301    0.2190   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4854    0.4695   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1937   -0.6385   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7540   -0.3526   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4662    0.1813   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    1.0147    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    1.1108   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -1.0875   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -1.1066    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711   -1.0168   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -1.0463    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    1.0794    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    1.0183   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    1.1206   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    1.1321    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   -1.0635    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -1.1458   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394   -1.0594    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530   -0.9859   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    1.0105    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    0.9713   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    1.0470    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175    1.1903   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -1.2642   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -1.1608    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437   -1.0745    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701   -0.9790   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9116    0.8141   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788    0.9407    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319    1.1977   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502    1.0434    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197   -1.2359    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1779   -1.3215   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8616   -1.0703    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7406   -0.9077   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6329    0.2995   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  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 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8206

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
23
15
11
55
36
49
31
34
56
30
2
12
51
54
33
37
53
41
46
40
64
13
32
50
14
6
71
35
48
69
22
7
44
70
39
24
57
60
45
62
42
4
65
10
27
25
26
20
52
38
63
58
68
5
47
18
9
67
28
66
8
59
29
21
43
16
61
3
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.21
16 0.06
18 0.72
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000200E00000001

> <PUBCHEM_MMFF94_ENERGY>
1.5347

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17989491836210480363
14123256 10 18410573985151451142
14251764 18 16732698333771075353
14251764 46 18409448089945829166
14251920 1 18412826884508542611
15061470 23 18186517704914998812
15510794 2 18412549812153450470
21362267 313 18042678412974699936
232437 2 18413670223081155943
23521765 1 18341894095129018378
23581129 1 18409448089539582310
33684 2 18410855464423135586
67123 10 18410855468723377646
8209 1 18410855464428403842

> <PUBCHEM_SHAPE_MULTIPOLES>
366.43
42.1
0.89
0.62
15.36
0.07
0
-1.45
-3.08
-0.88
-0.01
0.03
-0.01
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.617

> <PUBCHEM_SHAPE_VOLUME>
235.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
