NMPC 363-3-Methyl-2-phenylindole (258555)
  -OEChem-10152314463D

 29 31  0     0  0  0  0  0  0999 V2000
    0.4567    1.1608   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    0.0328   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -0.5751   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    0.8198   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    0.1063   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -2.4790    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    1.6311   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -0.3939    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    0.1420    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.1406   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    0.2120    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    0.2107   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    0.2464    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    2.1092   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -2.8107   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -3.1252    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857   -2.6356    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -2.2747   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    2.7133   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -0.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817    1.5974   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    0.1155    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    0.1130   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3911    0.2397    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933    0.2372   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308    0.3009    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
258555

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.27
2 -0.18
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.2
5 -0.15
6 0.05
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0003F1FB00000001

> <PUBCHEM_MMFF94_ENERGY>
38.4441

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408324375850273132
11471102 20 18410292506359866620
11543360 7 15841269354349843048
11578080 2 17270843248951303881
11615757 297 18342738515985820169
12119455 92 18260261962458130163
12236239 1 17775566429624542025
13140716 1 18266174110196590146
13581323 91 15140680284832121931
13583140 156 16444167855074097588
13760787 5 18413108351180161900
13862211 1 18339075978910022134
14251717 144 18413105035286184702
14289901 80 16226053288054310184
14911166 2 18411423908383572798
15219456 202 17967532350639997223
15309172 13 18408888446853592155
15375358 24 17895191082797268997
15653759 3 17095243622490812529
15848702 151 17774448153063403102
16945 1 18410573977173459234
18175812 5 17676490557462904487
18186145 218 18413673512999406284
19026448 4 17095523985060301090
19026448 5 17131833157549622702
19422 9 17703790305999436327
19784866 240 14835300757614175958
200 152 18272082795484683045
20279233 1 17748829609498068955
204376 136 18408606997593989666
20645477 70 18336259046566118006
21033648 29 18114448028960104244
22854114 59 18333734623866414105
23184049 59 18408888438427070908
23402539 116 17418372480459842928
23402655 69 18272366460188131901
23557571 272 16805606906922442087
23559900 14 16515962558659388386
25 1 18410571781891439038
2748010 2 18195252345977320686
474 4 17772456031336337016
5104073 3 18338231686928198258
602551 16 16226058837136181064
633830 44 18201732725133784245
69090 78 18410571816319898530
77492 1 17703789202308749091
81228 2 17686047705715839307
8272917 22 18269840813744891879

> <PUBCHEM_SHAPE_MULTIPOLES>
324.29
8.65
1.55
0.98
1.38
0.68
0
-1.81
0
-1.27
0
1.17
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.755

> <PUBCHEM_SHAPE_VOLUME>
174.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
