NMPC 1059-Fumaric acid, 2,3-dichlorophenyl isohexyl ester (91728086)
  -OEChem-12162303023D

 40 40  0     0  0  0  0  0  0999 V2000
    3.9747    1.5768   -1.7105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8484    2.2746   -0.4399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189   -0.2481   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -1.5217   -1.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.8958   -0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774    0.3959    1.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8623    0.5357    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753   -0.1623   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537    0.1250    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7195    2.0585    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2484    0.1447    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145   -0.5642   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -0.7964   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.3585   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -0.7687   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -0.5546   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.5772   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -1.3762    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -0.3294    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    0.8874    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8087   -1.0659    1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.0659    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7807    0.1905    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9457   -1.2462   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685    0.1483   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449    1.2005    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343   -0.2005    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5628    2.5303    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8103    2.3795    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6902    2.4487   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0355    0.5957    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3835   -0.9416    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3939    0.4744   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061   -0.2175   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -1.6504   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    0.2887    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285   -1.4158   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320   -2.2599    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423   -1.7056    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680    0.2923    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91728086

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
12 0.28
13 0.71
14 -0.14
15 -0.14
16 0.08
17 0.18
18 -0.15
19 0.71
2 -0.18
20 0.18
21 -0.15
22 -0.15
3 -0.43
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.23
6 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 6 acceptor
3 7 10 11 hydrophobe
6 16 17 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0577A8D600000001

> <PUBCHEM_MMFF94_ENERGY>
47.7681

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18410858768033838011
10066227 49 10375883965002143877
10454371 7 13901639485336896179
106641 1 17967536800795828171
11524674 6 15140686882524498769
11638347 137 17167863041580603859
11646440 116 16081088177453371077
12166972 35 9223227455498207063
12236239 1 18411696621500606838
125118 31 18412547578928562761
13167372 99 18334011661978767604
13533116 47 17749102263071253722
13668630 136 8358264743348955792
1420 363 14779265306497180531
14251757 52 18413107290191722040
14251764 18 18342173376110696295
14251764 46 15769774650447037186
14729087 3 17846214432966162881
15183329 4 17418098719629297369
15348495 7 16805895094505826561
15461852 350 17274819191135707063
15690457 1 7997974552566525156
1577012 14 18413105091062737687
16989713 51 17130978941160349631
20157964 124 18040434395778852658
20281389 69 18408039602671254925
20554085 129 16988271010775047942
21150785 3 11743836963100383211
21267235 1 13767926797423312031
221357 26 13183024016712469130
2215653 11 14477249275215651990
22224240 67 17458063772808342451
23035841 295 12396301457116797923
23081809 10 18341323474485819807
246663 6 14851606552960050683
33532 11 8862950467460503744
3633792 109 12823305593366279207
4073 2 18411986875602168543
4340502 62 17458343035507851378
5758199 1 18259987076552290355
59682541 35 14418136244377577876
6438161 24 9727639380324080476
68570916 9 17677625327147392647

> <PUBCHEM_SHAPE_MULTIPOLES>
433.01
27.38
1.64
1.22
48.45
0.84
0.15
9.91
-8.25
-2.23
0.05
-0.49
-0.05
-2.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.012

> <PUBCHEM_SHAPE_VOLUME>
256.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
