NMPC 396-4,4,8-trimethyltricyclo[6.3.1.0(1,5]dodecane-2,9-diol (596186)
  -OEChem-10152314573D

 43 45  0     1  0  0  0  0  0999 V2000
    1.5045   -2.6400    1.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916    0.4234   -0.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -0.8260   -0.1906 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8672    0.4816   -0.8350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6789    0.3648    0.7538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2284    0.7889   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -0.5360    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -1.5848    0.0862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5681   -1.6425   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    1.6301   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -0.5225    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    1.7206    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006   -0.3915   -0.2449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8966   -0.9685   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    0.6447    2.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    1.1110   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    1.9467    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213    0.2378   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.4758    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -0.0610    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -2.0036   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -2.6178   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -1.8585   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    1.5227   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    2.5915   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -0.4199    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359   -0.8224    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    2.2547    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    2.3634   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -1.2475    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -0.1997   -2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621   -1.6982   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    1.3512    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -0.2764    2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    1.0777    2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    1.2967   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    0.2820   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    2.0029   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    2.9066    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    1.7894    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    2.0457    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -2.2647    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709    0.5702    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 42  1  0  0  0  0
  2 13  1  0  0  0  0
  2 43  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
596186

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
13 0.28
2 -0.68
42 0.4
43 0.4
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 6 16 17 hydrophobe
5 3 4 6 8 11 rings
6 3 4 5 7 10 12 rings
6 3 5 7 9 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
000918DA00000002

> <PUBCHEM_MMFF94_ENERGY>
74.0395

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.189

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18336537283564346127
11578080 2 17696989818129409449
12202030 40 16516260525899078811
12423570 1 12295915233092945907
12491281 212 17988097671702135600
12808571 1 17560537113395985153
13024252 1 17313383495336465437
13538477 17 18131060575924161303
13571099 52 17604133896457400317
13898156 1 18059565880252541630
144361 1 18263628581226396257
14787075 74 17266085966874248953
14817 1 11586262275163123791
14993402 34 18272373100413183069
15309172 13 18114757047772560744
15557651 10 18198647521561170824
15775835 57 18342182175892290668
15852999 172 17531521074527241963
15881359 60 17751613598445865516
16945 1 18409455764725326704
20511035 2 17974573485475807164
21501502 16 18192150395377635020
22112679 90 18059572451536491898
22344851 341 17768507723571479617
23236772 104 18058173993126351457
2334 1 17907577278573287732
23419403 2 15218310100451865906
23493267 7 16732986448624950160
23557571 272 16772090665460661086
23559900 14 14273725241019754666
2748010 2 17977110376855136140
296302 2 17458346363853960069
353137 74 18059005224011934641
430814 3 17630352794576934200
5084963 1 18200305511828185946
528886 8 18262793085469800302
63268167 104 18410572898540608028
7364860 26 18272082765209188238
77492 1 18272369763123386383
81228 2 17398965254485146930
9981440 41 17195432441196846584

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.48
2.11
1.5
0.22
0.45
0.22
-1.08
-0.23
-0.76
0.24
0.46
0
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.125

> <PUBCHEM_SHAPE_VOLUME>
188.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
