NMPC 093-1-Methyl-3-phenylindole (610176)
  -OEChem-10072302123D

 29 31  0     0  0  0  0  0  0999 V2000
    1.6836   -1.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -1.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -0.1741   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    0.1925    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -2.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    2.3958   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    1.5861    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -0.0360    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.0360   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    0.2395    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    0.2396   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174    0.3773    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -2.6992   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    2.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -0.4322    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -2.7833   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -3.7383   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -2.7834    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    3.4770   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4728    2.0440    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -0.1397    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -0.1396   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663    0.3470    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    0.3472   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3820    0.5921    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 17  1  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 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  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>
610176

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 0.05
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.05
4 -0.15
5 -0.3
6 0.05
7 -0.15
8 -0.15
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
5 1 2 3 4 5 rings
6 2 4 7 8 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>
00094F8000000001

> <PUBCHEM_MMFF94_ENERGY>
40.2768

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18341622490008500033
10608611 8 18187641384513373965
10967382 1 18410855464787249380
10980938 120 18410853269890058660
11031198 65 18335143110956580228
11471102 20 18410292514712515356
11543360 7 15553888926445916304
11640471 11 17703242757899043441
12236239 1 17703790310526388481
12553582 1 18051697637838007374
12654215 9 18334007281481182884
13009979 54 17559680537967047507
13134695 92 18336821970970885470
13140716 1 18266174118649381168
13581323 91 14851599994776909609
13583140 156 16516786229964725896
15219456 202 18113337501035950219
15309172 13 18336829800474719721
15342168 16 18263654020676744141
15442244 35 18125444103015194409
15653759 3 17095240345457321353
15775835 57 18201721794706071685
16752209 62 16415468364517578471
16945 1 18410856560019617190
1813 80 17770795511143706446
18186145 218 18342182210352262476
18219364 16 18263650721751243329
19049666 15 17678168305012043165
19784866 34 18270679908446848048
200 152 18272365425849891839
20279233 1 17748545935630075427
204376 136 18265052620831120744
20510252 161 17549823734209312394
20645476 183 17846210094764429175
20645477 70 18337381643959575791
20715346 28 17822015306808651887
21041028 32 18196378009086053208
21499 59 18340204218845612212
21524375 3 18197214956578096174
21639500 275 18339632421322825709
22096605 113 18337944684064702821
2255824 54 18342177726406736774
22854114 111 18411139155671737633
231179 274 18114456833800920108
23175994 123 18119252753028878455
2334 1 17906171007712516372
23557571 272 17385728019555577789
23559900 14 16733263439407981506
23598291 2 17988638545771757591
25 1 18409448124189542532
2748010 2 18121789593142705252
3060560 45 18342457041257231238
350125 39 17832995218675421784
474 4 18341331209669139680
6049 1 17822579300444264789
633830 44 18129678507093631988
7364860 26 18412826859118663934
7615 1 17846212211998552945
77492 1 17703789202345730823
81228 2 17258209666973895266
81539 233 18259987102158251726
8272917 22 18342182116137132679
84936 182 17987793141436439296
9981440 41 16407853378580170056

> <PUBCHEM_SHAPE_MULTIPOLES>
324.29
7.09
2.23
0.98
4.44
0.65
0
-1.59
0
-3.19
0
1.09
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.131

> <PUBCHEM_SHAPE_VOLUME>
175.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
