NMPC 122-1-propylundecyltrichloro acetate (240078)
  -OEChem-10102316163D

 44 43  0     0  0  0  0  0  0999 V2000
    7.1894    1.8711    0.4459 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5191    1.4966   -1.8985 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    2.4028    0.6240 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -0.4767   -0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040   -0.7714    0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -0.9875   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -0.0792    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.6564    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -0.4146   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -1.5567   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2089    0.5628    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -1.2107    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6217    0.2783   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -2.1213   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6701    1.2686    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -1.8145    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0637    0.8970   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196   -0.0633    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795    1.3751   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -2.0299   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -0.9095   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    0.9553   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985   -0.1079    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    0.3895    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -0.7448    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090   -1.4314    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914   -0.4162   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -2.6015   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -1.4775   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9257    1.5843    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2118    0.5272    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673   -1.3133    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.1620    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6119    0.2964   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9090   -0.7383    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -3.1706   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -1.9852   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4224    2.2797   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6633    1.2857    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -1.9542    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -2.5009   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3518   -0.0966    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7983    1.6181    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1115    0.8962   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
240078

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
23
28
16
12
8
27
2
36
17
31
3
6
30
29
21
10
7
4
18
34
37
33
25
5
14
11
26
24
39
32
19
9
22
20
38
15
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
16 0.28
18 0.66
19 0.93
2 -0.29
3 -0.29
4 -0.43
5 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 17 hydrophobe
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0003A9CE00000001

> <PUBCHEM_MMFF94_ENERGY>
9.2467

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894914027368448547
10066227 49 9583523114359392293
10411042 1 17907579126296494206
10666366 153 11167947931669705363
11315181 36 18273496751123258371
11638347 137 16588021277683329691
125118 31 18260832566623801149
12592606 108 8646775499460982653
13533116 47 17240756230080501538
13617811 41 15626225714737631305
13685833 64 9295289443381903267
14026016 60 15266797511671362364
14142895 15 18341330085352702087
14251757 52 18410572881861860113
14251764 18 18410012148570414887
14429380 56 18411971473616570341
14598715 104 17604133849898933205
15183329 4 17917997187050596609
155225 1 18341892999933859865
155225 6 17898301747322350436
15690457 1 10809344451431643521
16120349 18 18411695487856002893
1754908 1 16443356369087130625
1818759 1 10519981587542207701
18335252 114 18131072628266752676
20157964 124 18411138004700032858
20281389 69 18260265210081120911
20397935 70 12612746904944603512
20621476 38 8862941676147258267
20812841 46 18187922851438311514
21130990 3 11963931669575278072
21150785 3 17346596366542698143
22224240 67 17603305939081182635
23524908 199 17703802410388434412
306946 40 17458894965592978509
33532 11 9151169849139061177
4073 2 18335424578177741603
444735 82 18260553294949632317
445580 126 18412819197213240074
465052 167 7853577916016790946
59682541 35 17967819349830835201
59682541 52 15267064761431206576
60111433 81 18055351594551408080
6438161 24 11527950023860550550
67123 10 18411980257568462727

> <PUBCHEM_SHAPE_MULTIPOLES>
384.88
30.08
2.27
0.94
61.66
0.17
0.35
19.91
-0.34
-3.87
-0.03
-1.45
0.33
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.511

> <PUBCHEM_SHAPE_VOLUME>
248.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
