NMPC 433-5-(1,1-dimethylethyl)-2,3-dihydro-3,3-dimethyl-1H-inden-1-one (608582)
  -OEChem-11112300433D

 36 37  0     0  0  0  0  0  0999 V2000
   -3.1241   -2.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812    0.3794    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    0.2493    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -0.9752    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    0.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -1.1160    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.7640    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506    2.1409   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491    2.1459    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -1.9758   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -1.5856   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -0.3810   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -0.3835    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    1.7109    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141    0.3443   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    0.3430    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    1.8239    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    2.8463   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    1.5343   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    2.7248   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112    2.8518    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759    2.7293    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    1.5429    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -3.0252   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -2.3603   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -0.0663   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104   -1.4759   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -0.0180   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -1.4785    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -0.0685    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -0.0225    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    1.9215    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    2.1944   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    2.1926    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  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 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  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>
608582

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
12 -0.15
13 -0.15
19 0.15
2 0.14
26 0.15
27 0.15
3 -0.14
4 0.06
5 0.09
6 0.14
7 -0.14
8 0.42
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0009494600000001

> <PUBCHEM_MMFF94_ENERGY>
55.6358

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261111889431604156
10608611 8 18411979157017708828
10922523 26 18059860549774922414
10967382 1 18338516322430969729
11132069 177 18413106177705073131
11206711 2 18409726274761320175
12173636 292 17986393295915229529
12403814 3 18113900434078897969
12491281 212 18338246955067378080
12932764 1 18113341873344578892
13024252 1 15068344497478686341
13140716 1 18050567636004860074
13296908 3 17988927764685038526
13380535 21 18268160755218511015
13380535 76 18338509729888532335
13583140 156 17095806507919939609
13764800 53 18271813376001248193
14144814 61 18333730217382916752
14178342 30 18340763724403898696
14325111 11 18410856572851791040
14614273 12 18334851672025033949
15219456 202 17989211438769537246
15309172 13 18335710403137755457
15534591 1 17416694531590729505
15775835 57 18260835851814645060
16945 1 18338517439143578689
1741750 31 18200029513124642961
18186145 218 18271529693627702676
19049666 15 17917433073371774410
200 152 18201704172634266759
20510252 161 18342741870218076624
20525323 117 18412824681443507851
21501502 16 18337672992728489530
21524375 3 18336264535549990482
22802520 49 17774172188603306558
2306618 200 18335975381388181897
2334 1 18338515347711095180
23402539 116 18268698566723230262
23419403 2 16538149921428564710
23463225 33 18261386724599592002
23557571 272 18271821145660656479
23559900 14 18200595796642455942
2748010 2 18268153062890022455
43471831 8 18334853900786760018
5104073 3 18410292548940242912
6049 1 17989212551134346832
7097593 13 17679846142661024658
7364860 26 18053942857761522246
74978 22 18340207375957739560
77492 1 17676206866562624230
81228 2 18264497349941517403
9709674 26 18341056310756935574

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.28
2.32
1.01
3.62
0.04
0
0.57
0
-1.55
0
0.32
0.36
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.113

> <PUBCHEM_SHAPE_VOLUME>
185.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
