NMPC 966-Dihydrocapsaicin (107982)
  -OEChem-12012313143D

 51 51  0     0  0  0  0  0  0999 V2000
    0.6962   -0.8291   -1.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.3560   -0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    2.0292    1.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -2.1487    0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566   -0.2419    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7617    0.6058   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -0.1116   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0893    0.5699    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -0.9283    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828   -0.8153   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8721    1.1007    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1930    1.3746   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -1.5714    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -1.4570   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -2.1994   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720   -1.0744    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    0.1347   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928   -1.2383    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    1.1800   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760   -0.1931    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    1.0160    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    2.4418   -2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714    0.0764    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696   -1.2922    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9390    0.2480   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4196    1.6450   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426    0.9426   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854   -0.4521   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4286   -0.4713    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -1.9834    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -0.5943    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    0.2438   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.1885   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112   -2.6339    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -1.1784    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8297    1.2052    2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2647    0.4182    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3882    2.0832    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3725    0.9956   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1338    1.3044    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9214    2.4328   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -2.6266    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -2.1821   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -3.1664   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    0.2042   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -2.1748    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -0.3342    2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304    1.7354    2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    1.7302   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    2.3457   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    3.4442   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 48  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  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 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107982

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
13 0.06
14 0.57
15 0.44
16 -0.14
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.28
3 -0.53
4 -0.73
42 0.37
45 0.15
46 0.15
47 0.15
48 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 8 11 12 hydrophobe
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0001A5CE00000001

> <PUBCHEM_MMFF94_ENERGY>
40.8259

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17748831817496361447
10554248 39 17058925542898644439
11408170 132 12607136058960129611
125118 31 18410295766625490897
13383661 66 13987429936735870488
13533116 47 17458621155851457402
13668630 136 10737278035267009195
13782708 43 11746943105493632883
14216079 64 7853572418553434995
14251757 52 17704070690381358441
14251764 18 18060136536590251125
14251764 75 17826239781123636196
14347332 77 9439134130529107015
15183329 4 16988564602666040001
15348495 7 17313388967267258051
15352257 5 9295282842713742049
15475509 35 14851872656797487304
155225 6 18044666531577209428
1754908 1 17313679192047328113
17810953 82 18337107969007224556
1818759 1 11023811900650779605
20157964 124 18341612585898636119
20567600 234 18333452049641852391
20721686 146 17915454112327018576
21792934 111 17167860834605665517
2215653 11 11024104361103754719
22224240 67 18187082833297878523
23081809 10 17560793291939008463
312425 54 16515968163565095963
328310 630 18272937107804167641
33532 11 10953746595305507065
3472631 163 17345747633491303924
397830 11 17896053164765625939
4340502 62 17603585205838243211
445580 126 18271799121131438794
465052 167 11602817982609879994
5104073 3 17314501527480315731
59682541 52 12175626161496058493
60111433 81 17773303754796721136
6438161 24 9943808863253978597
960060 61 11959737096659240478

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
25.37
2.36
1.52
58.87
0.63
-0.21
15.68
-8.55
-3.87
0.6
-1.44
0.66
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.771

> <PUBCHEM_SHAPE_VOLUME>
257.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
