NMPC 540-9-t-Butyltricyclo[4.2.1.1(2,5)]decane-9,10-diol (590981)
  -OEChem-12012303403D

 40 42  0     1  0  0  0  0  0999 V2000
    0.6849    1.8014    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -0.5250    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.3904   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -0.3085   -1.1619 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0227   -0.3023    1.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5416   -0.0020   -1.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5404    0.0038    1.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2318   -0.7377    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -1.7967   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -1.7919    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    1.4568   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    1.4605    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    0.1473    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.0583   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    1.3642    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116   -1.1021    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -0.0473   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.0196    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -0.2724   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -0.2608    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -1.8188   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -2.2172   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151   -2.4538   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -2.3585    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -2.4195    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    1.6993   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    2.2029   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    2.2045    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    1.7092    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    2.1227   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.7808   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -0.0768   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.9848   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    1.6132    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    2.2556   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    1.1579    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -2.0633    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -1.0778    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -1.0718    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -0.8900    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 30  1  0  0  0  0
  2  8  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  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 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
590981

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
3 0.28
30 0.4
40 0.4
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
10 3 4 5 6 7 8 9 10 11 12 rings
4 13 14 15 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0009048500000003

> <PUBCHEM_MMFF94_ENERGY>
141.9654

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18272374178281091093
10863032 1 18261384503927277125
10948715 1 18201438137601040673
12423570 1 17392743079359791757
12491281 212 18267313040322305512
12808571 1 17560816423677530209
13024252 1 16733532944215457360
13172582 1 18342734126539715126
13571099 52 18114452362581676965
144361 1 17058362579321835789
15309172 13 18260556644559496426
15557651 10 18260561021083633316
15775835 57 18408603673347168972
16945 1 17968666024131703600
18186145 218 18272937111154986800
20525323 117 18343298137534733337
20653085 51 17845948358998526384
21501502 16 18042124263013563683
22802520 49 17773045163225128452
23402539 116 18200578315323708060
23419403 2 16681153528886680335
2748010 2 18410570661068550588
296302 2 15430043192204208391
3286 77 18334850602388389818
369184 2 18409442596339740312
5084963 1 17676482835027290582
528886 8 17987805102840613110
63268167 104 18412819175274406992

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
4.26
1.72
1.31
0.26
0.03
-0.14
0.58
0.01
0.12
0.14
0.15
-0.09
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.891

> <PUBCHEM_SHAPE_VOLUME>
175.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
