NMPC 1033-Ethyl iso-allocholate (6452096)
  -OEChem-12162302443D

 75 78  0     1  0  0  0  0  0999 V2000
    0.1404   -0.0761    1.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    1.7786   -1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380    3.3314    1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083    1.7630    0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -0.3010    0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -1.4421   -0.0721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2736   -0.3841   -1.0089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7934   -0.5462   -1.1680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4669   -0.4247    0.2406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0344   -0.5838    0.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8449   -1.0327   -0.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2585   -1.2917    1.3346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7998   -1.3618    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058    0.4710   -0.8524 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5999   -0.4456   -2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    0.4565   -2.1780 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0090   -0.7570   -1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    0.4047   -2.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349   -0.3898    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -2.9024   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -2.0185    0.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5897    1.9080   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289   -2.0078   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734    1.0348    2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    2.0108    1.0665 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2991   -1.4902    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150   -2.2871    1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621   -0.1102    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456    0.3994    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548    2.3979   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463    3.8966   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    0.6064   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -1.5435   -1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616    0.5884    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -0.0723    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   -2.0987    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -1.1033    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -2.3981    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654    0.2304   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -1.2342   -2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    0.4988   -2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    0.2314   -3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202   -1.6188   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    0.0899   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141   -0.5239   -2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.2256   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322   -1.0792    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7959   -0.6607    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -3.0969   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -3.1596   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603   -3.6244    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -2.9764   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    2.3024   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0849    2.5892   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145   -2.0842   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -2.2850   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501   -2.7702    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    1.3205    2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176    1.0959    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533    1.8136    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -0.0593    2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -2.2075    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -1.4607   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    1.8638   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -2.7237    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871   -1.3780    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -3.0329    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6030    3.3678    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    0.6254    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -0.1296    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8882    2.1504    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186    2.0440   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8815    4.4146   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    4.1582   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652    4.2630    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 61  1  0  0  0  0
  2 16  1  0  0  0  0
  2 64  1  0  0  0  0
  3 25  1  0  0  0  0
  3 68  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 52  1  0  0  0  0
 22 25  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 28  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6452096

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
6
7
2
1
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
12 0.28
16 0.28
2 -0.68
25 0.28
28 0.06
29 0.66
3 -0.68
30 0.28
4 -0.43
5 -0.57
61 0.4
64 0.4
68 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 3 acceptor
1 3 donor
1 5 acceptor
5 6 7 11 15 17 rings
6 10 14 19 22 24 25 rings
6 6 7 8 9 12 13 rings
6 8 9 10 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
0062738000000003

> <PUBCHEM_MMFF94_ENERGY>
106.8955

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.018

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16805326587276005566
10369192 42 18131075977761053646
11135609 201 18343309184232778145
12013929 29 18200323130444119240
12422481 6 17240487983133121894
13140716 1 16661516015313412915
13690498 29 15122358091781429509
13782708 43 9223231836838849288
13911987 19 18060698420305567406
14251764 30 8142082044419227974
14856354 85 17560798909191820623
15131766 46 18272927258690264864
15183329 4 14620797098454688566
15575132 122 17632300081605387712
15840311 113 18336552603464979021
17349148 13 13262979351069320427
17980427 23 18187088364286964703
18393751 57 18260270767231186659
21033648 29 17385998434522146037
21307412 95 12247688192283150012
21637258 2 10881403149255008926
21682296 61 9871476430422760912
22122407 14 18342183288832360912
22393880 68 14476662109962582111
23559900 14 16662048011517166154
23569914 152 11165445335024096656
2748736 6 18340760533829214952
2838139 119 18059851788279034856
392239 28 17894631443836709556
4058900 60 17703799080623423166
4173938 77 17773875496832689560
4258327 124 17917427606385308893
5104073 3 16879061941289109930
56638632 10 18264485264389427868
57724786 102 18340768144326380290
6034566 193 18201999936540247583
6608658 132 16702031841917677120

> <PUBCHEM_SHAPE_MULTIPOLES>
608.62
16.22
3.15
2.08
24.1
2.25
-0.37
15.21
4.02
2.85
0.76
-2.38
0.19
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1266.215

> <PUBCHEM_SHAPE_VOLUME>
343.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
