NMPC 1132-Hoslunddiol (44257619)
  -OEChem-12162301413D

 51 54  0     1  0  0  0  0  0999 V2000
   -3.6356   -0.6722    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6656    0.9409   -2.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1222    0.1070   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -2.1682   -0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    2.4960    0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -0.6568   -0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    3.2237    0.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    0.4483    0.2627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1053    0.9025   -1.0203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5966    0.6960   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578   -0.2362   -0.2339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0340   -0.4589    1.1009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5085    0.1772    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -1.6806    1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    1.2305    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -1.1305    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    0.9659    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -1.3905   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -0.3395    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    2.0552    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    0.3663    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    1.6614    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -3.4705   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925   -0.0849   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839    0.1544    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253   -0.7504   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083   -0.2718    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496   -1.1768   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411   -0.9374   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684    1.3150    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269    1.8660   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314    1.5617   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.1596   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7450   -1.1513   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    0.4112    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4218   -2.5910    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6261   -1.5775    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103   -1.8261    2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330    1.6664   -2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1429    0.9002    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -2.3821   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    3.1353    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    2.4460    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -4.1709   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -3.7724    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328   -3.5534   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    0.6671    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.9430   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.0865    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9869   -1.6947   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -1.2694   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 39  1  0  0  0  0
  3 11  1  0  0  0  0
  3 40  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 42  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44257619

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.56
11 0.28
12 0.28
13 -0.14
15 0.08
16 0.08
17 0.09
18 -0.15
19 0.08
2 -0.68
20 0.47
21 0.05
22 -0.14
23 0.28
24 0.03
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
39 0.4
4 -0.36
40 0.4
41 0.15
42 0.45
43 0.15
47 0.15
48 0.15
49 0.15
5 -0.53
50 0.15
51 0.15
6 -0.16
7 -0.57
8 0.42
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
6 1 8 9 10 11 12 rings
6 13 15 16 17 18 19 rings
6 24 25 26 27 28 29 rings
6 6 17 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
5

> <PUBCHEM_CONFORMER_ID>
02A3515300000001

> <PUBCHEM_MMFF94_ENERGY>
100.4876

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335695083918092176
10050765 1 18123188167084413576
10299344 5 15936410035545838354
11524674 6 18272934938213375847
11578080 2 16771528836472443338
11646440 116 18202007629258983704
11963148 33 18334574655362754602
12011746 2 18410571764911958564
12035758 1 18271816743134594034
12107698 1 15791732996985913606
12166972 35 17749116616366744820
12236239 1 17530686498790413282
12440605 4 17838629863786100321
12516196 113 18131631180142280720
12838862 33 18339623591318269666
13140716 1 18198624530511279026
13533116 47 17561362890374950144
13540713 4 18194113247039839833
13685833 64 18413111658616183760
13782708 43 18114748247263538227
13862211 1 18413670210206504752
14251752 14 17676204658886091740
14849402 71 15984530230781487760
14856354 85 16298393474130061963
15131766 46 14403745884334445402
15183329 4 16877943819631531924
15849732 13 17988923370706680716
15927050 60 17552083896277584080
17349148 13 17775012296769611097
19141452 34 17846216691887144366
21033648 29 18335968853396782953
21236236 1 18201159840937455224
21267235 1 18411991247872633208
21781051 124 18115886224671229651
21792961 116 18187364281834371990
21859007 373 18189032258059346772
22311459 1 18412827975794213202
23536379 177 16298104268248738600
23559900 14 18271518814533824392
23569914 152 16904671589961278893
23569914 2 15723572213595768596
23569917 315 18130794498896707727
23569943 247 17487909895295601526
23576562 1 18114742766906166845
24771750 20 18047486796535621436
283562 15 18200315390316478521
3004659 81 18259990379761760660
3178227 256 18337123327488496155
335352 9 18412545431191213638
3383291 50 18413109476166889763
340366 18 18334579100504998180
34797466 226 13190341258495740658
4015057 19 17702937162032622696
404807 14 15189983305418862766
4098825 35 15864342498742924914
484989 97 18337667650554194407
5104073 3 18127693940392744962
5265222 85 17313681454756666322
57527293 21 17608966353832086803
59755656 215 18411700946685882126
59755656 520 16950280732288200179
6138700 20 18411702062664904011
6669772 16 18201160957777172047
8863177 126 17970360423164022538

> <PUBCHEM_SHAPE_MULTIPOLES>
555.72
18.57
2.41
1.23
10.16
0.16
0.24
4.4
1.3
-0.6
-0.14
-1.11
0.09
1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1220.691

> <PUBCHEM_SHAPE_VOLUME>
298.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
