NMPC 1040-euphan-8, 24-diene-3-ol (122860)
  -OEChem-12162302463D

 81 84  0     1  0  0  0  0  0999 V2000
    6.5150    2.1184    1.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681   -0.8964    0.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3055   -1.7279   -0.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5778   -1.7129    0.2188 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6984    0.8311   -0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1015   -1.1473   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -0.2398    0.0033 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2806    0.1955   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -3.1487   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    0.5331   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -3.1809    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    1.1538   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341    0.2608    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -2.1308   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -1.5115   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    2.0534    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -1.4301    1.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8166   -0.8383    1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -1.7371   -2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    1.5418    1.0934 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2330    2.6028    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754    1.3091   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    0.4936   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363   -0.8174    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604    0.0281    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387   -2.3839    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    0.4457   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    1.8554   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5948    2.2921   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9203    3.7595   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7586    1.4289   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210   -1.5456   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -0.5343    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -3.3424    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -3.9357   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    1.2113    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    0.5521   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -3.7765   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -3.6593    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.7035    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    1.8985   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -2.7601    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -2.7993   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -2.2698   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -1.2968   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    1.7759    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668    2.8709    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -1.6154    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -0.1373    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -1.8103    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180   -0.5062    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -0.7487   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -2.4072   -2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -2.0921   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195    1.2741    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    3.0316   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    3.4450    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217    1.8162   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    0.4885   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.0351   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    1.4058   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084   -0.3453   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904    0.5991   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -1.7347    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334   -1.0829    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450   -0.4748    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    0.7340    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237    0.1266    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755   -2.4116    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -3.4080    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6904   -2.0973    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526    1.5659    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216   -0.2578   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044    0.3938   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    2.5981    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542    4.3619    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2721    4.1343   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7064    3.9248    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1530    1.7543   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5146    0.3695   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5591    1.5159    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 72  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 21  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 27  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  2  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122860

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
7
3
17
15
2
12
1
10
5
9
8
11
6
13
16
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
12 0.14
14 0.14
20 0.28
27 0.14
28 -0.29
29 -0.28
3 0.14
30 0.14
31 0.14
5 0.14
6 -0.28
72 0.4
75 0.15
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 26 hydrophobe
3 13 23 24 hydrophobe
3 29 30 31 hydrophobe
4 17 25 27 28 hydrophobe
5 2 3 4 9 11 rings
6 2 3 6 8 10 12 rings
6 5 6 7 8 14 15 rings
6 5 7 13 16 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0001DFEC00000004

> <PUBCHEM_MMFF94_ENERGY>
116.2048

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.849

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18266168444543980136
10674148 151 17749108881889910176
11578080 2 17344321557755784936
117089 54 10734432551654008101
12107183 9 18114738239984282010
12403259 118 18187650262089254077
12403259 415 18340217353282845299
12422481 6 18333450958461683428
12633257 1 16805880822667040570
12969540 114 16917076585157226159
13103583 49 15936698146273304019
13140716 1 17764876788838275530
13402501 40 18409729530879916805
13540713 4 18265918890514183059
13911987 19 17060340730063996627
14223995 32 18335980853282271853
14251764 30 8646767803106824873
14790565 3 17689443002587740092
15142383 8 18334574638456262592
15238133 3 18114190756550796420
1813 80 17096081515297875310
20157964 124 18202002092803409205
20511986 3 17988352758742943906
20554085 129 17987780939565824027
20715895 44 18411981325780865193
21033648 144 18202293523757151863
21033648 29 18261119577660082987
21279426 13 18271817808439106870
21421861 104 17604701176028351130
21859007 373 18188768345082109493
23522609 53 17096106773800167884
23559900 14 18059593364402858094
23569914 2 17199344339769379968
2838139 119 18411695487787444221
335352 9 18341051831337706518
350125 39 18408045104645713124
3633792 109 17988365849438933859
3862424 121 12613863910322869504
4073 2 18260270767325684075
4093350 32 17702946912162045135
4144715 1 18261967326468414226
44880168 125 12540695942236818089
5104073 3 18410019865751570234
59755656 215 18338520733383858836
6086070 43 16916777548037805752
6371380 46 18336554802657695646
9981440 41 18333739009740635251

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
17.13
3.64
1.39
11.83
0.18
0.14
15.63
-1.44
3.99
-0.08
-0.57
-0.2
2.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1317.428

> <PUBCHEM_SHAPE_VOLUME>
360.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
