NMPC 746-Chloromethyl 2-chlorodecanoate (543259)
  -OEChem-12012309133D

 35 34  0     1  0  0  0  0  0999 V2000
    2.7009   -2.9416    0.3208 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    3.4219   -0.5467 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    0.8785   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -0.4475    1.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -0.3102    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.4793   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    0.0197   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -0.8425   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739    0.2216    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -1.0531   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    0.5183   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -1.3733   -0.5309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1340    0.6864    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   -0.2957    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.9970    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.4900    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -1.2317    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    0.4493   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -1.2656   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    0.9286   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973   -0.7927   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -0.0407    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -1.7525    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    1.0477    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820   -0.6795    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -0.1470   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -1.8598   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412   -0.2975   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015    1.4319   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -1.4780   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9351    1.5149    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0694    0.8990    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2764   -0.2240    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    2.2067    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    1.8120    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
543259

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
12 0.35
14 0.66
15 0.57
2 -0.29
3 -0.43
4 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00084A1B00000001

> <PUBCHEM_MMFF94_ENERGY>
5.7897

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 11239730638788754771
10912923 1 17989202625897702303
11287383 113 18412546509871764795
125118 31 18200317620449230873
13533116 47 18115027390405446451
13955234 65 18335137557770199106
14251732 16 18339082700770808019
14251740 57 12829747614877457800
14251764 38 18339360739268020325
14251764 75 18048883184376353516
14774955 27 18340484572904664461
15342168 16 18340486776101360333
17810953 82 18337675325107156852
17834072 33 17774998003936004215
17844677 252 18338803299978445169
212847 35 17775282750949924051
23081809 10 17632573826310449631
23532345 1 18410577296576693154
23559900 14 17822589234514275047
270888 7 18197777915396603056
3060560 45 15410895176058726604
31174 14 18262230019995672782
44154327 71 18272369810594971020
449060 62 18272368693908443500
465052 167 11602821280975854345
474 4 18411418457553161184
5374978 207 18259984842910456551
57483677 85 18409448098166576757
59682541 52 9871749062415250209
633830 44 18341890857209260406
8272917 22 18411699885459415390
960060 61 10591762112269017321
9999458 23 18408887343706542982

> <PUBCHEM_SHAPE_MULTIPOLES>
300.69
14.42
2.79
1.04
29.71
1.41
-0.1
7.32
-3.09
-6.58
0.18
-0.4
-0.09
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.713

> <PUBCHEM_SHAPE_VOLUME>
195.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
