NMPC 088-1H-indene, 2,3-dihydro-1,1-dimethyl (593867)
  -OEChem-10072302113D

 29 30  0     1  0  0  0  0  0999 V2000
   -0.1277    1.6572   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    1.0991   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.4318   -0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7740    0.4464    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.7187   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    2.8570   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    2.0597    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    0.3858    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959   -0.8449    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -1.9540   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -0.8542    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -2.0160   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -1.6857    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    1.2809   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    1.5965   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -0.9103   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    3.2519   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    2.5869   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    3.6699   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    2.8229    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    1.2196    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.4801    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.2778    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -0.4628    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -2.8558   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -0.9207    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -2.9728   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -1.9538    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -2.1194   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
593867

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.14
10 -0.15
11 -0.15
12 -0.15
13 -0.3
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.28
4 -0.14
5 -0.14
8 -0.15
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
3 1 6 7 hydrophobe
5 1 2 3 4 5 rings
6 4 5 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00090FCB00000001

> <PUBCHEM_MMFF94_ENERGY>
40.3396

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.377

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17831866020217826245
12138202 97 17680981903479949463
12423570 1 11031911949927513661
13024252 1 14709207608072181124
13380535 21 17838912434090461198
14817 1 16892227506204736705
15001771 113 18338243669285514545
15501101 241 18190744326659862575
16945 1 18191018108869883878
17990270 104 18334856173003190307
20588541 1 18195800769834369381
20645476 183 16821115307689226822
20645477 70 17973998742244161615
20871998 22 18412271618273128703
21061003 4 18342170098338512610
2334 1 18410851062182039998
23388829 49 18271242836793031159
23419403 2 18055318488546773545
23559900 14 17119730576210090094
241688 4 18264210210008275960
2748010 2 18339627980431980910
276578 36 17619363433951061041
5255222 1 17762611094204059621
528862 383 17974565002830735009
81228 2 18122911923625847843

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
3.54
2.89
0.95
1.05
1.23
-0.13
-2.66
-0.58
-0.16
0.09
0.19
0.42
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.48

> <PUBCHEM_SHAPE_VOLUME>
145.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
