NMPC 389-4-(3-Hydroxy-2,2,6-trimethyl-7-oxa-bicyclo[4.1.0]hept-1-yl)-but-3-en-2-one (5363761)
  -OEChem-10152314553D

 36 37  0     1  0  0  0  0  0999 V2000
    0.6450   -0.7727   -1.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    1.0506   -1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -0.3951    1.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.1627   -0.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0258   -1.4710   -0.0925 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9850    1.1338    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -1.5403    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    1.0013    0.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0645   -0.2938    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010   -2.7699    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -0.2390    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    2.2540   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.5014    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.1485   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622    0.0470    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323    0.5078   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -1.6916   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -2.4104    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    1.8558    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -0.3197    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -0.3200    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -3.5753   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -3.0306    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -2.7615   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -0.6310    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    1.9824   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    2.4965   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    3.1771   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6757    2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.3653    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    1.7785    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.3876   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    0.5374   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3032    1.1971   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -0.3599   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048    1.0340   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5363761

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
27
7
9
30
10
22
19
13
28
24
20
14
23
15
17
2
21
6
29
26
12
3
18
11
16
5
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.3
10 0.09
11 -0.19
14 -0.14
15 0.49
16 0.06
2 -0.68
25 0.15
3 -0.57
32 0.4
33 0.15
4 0.09
5 -0.04
6 0.09
7 0.09
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
3 6 12 13 hydrophobe
7 1 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0051D83100000001

> <PUBCHEM_MMFF94_ENERGY>
40.6013

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410008836264477577
10980938 120 18342737390704479519
11471102 20 18410849941395905901
11680611 10 17537975336731552402
116883 192 18047749304403833605
12423570 1 11173243067630600764
12654215 9 18335696101012743189
13134695 92 18199733800204907633
13380536 305 18339366395459802556
14251717 144 18341323423183400431
14993402 34 18411987987554800604
15219456 202 18187083957892916531
15501101 241 18341326717127813289
15775835 57 18201996685281444845
16945 1 18273214213970820448
18186145 218 18130511932707100465
20279233 1 18186520986812967779
20511035 2 17912357929418894346
20606313 2 18409725149469260829
20645477 70 18339918213290548647
21501502 16 18194967344278864361
21730867 7 18334013891361887791
22289505 5 18192414309019205893
22854114 111 18342734139598846313
22892500 29 18271509958253127109
23402655 69 18343293744057710845
23419403 2 17694178272423281896
25 1 18271533077718852183
2748010 2 17764576630506102446
3060560 45 18272645762053608023
528886 8 18335979865312615016
53812653 166 18271522112741185784
77492 1 17561361773277036975
81228 2 16972235467197234195
8272917 22 18270118999061503487

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
6.02
2.16
1.16
7.79
0.61
0.16
-0.33
-0.34
-1.29
-0.04
-0.01
-0.36
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
643.716

> <PUBCHEM_SHAPE_VOLUME>
179.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
