NMPC 365-3-Methyl-4-phenyl-1H-pyrrole (15164561)
  -OEChem-10152314473D

 23 24  0     0  0  0  0  0  0999 V2000
    2.8685   -1.1866    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -0.2380    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    0.7831   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.1441    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -1.4457    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    0.1681   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    2.2408   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -0.0978    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -0.1000   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -0.0073    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -0.0095   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    0.0369   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -2.4663    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    0.5694   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -1.8873    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    2.8016   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    2.5384   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    2.5394    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -0.1304    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.1345   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    0.0291    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    0.0251   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385    0.1076   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15164561

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.27
19 0.15
2 -0.05
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.18
4 0.05
5 -0.3
6 -0.3
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
5 1 2 3 5 6 rings
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00E7649100000001

> <PUBCHEM_MMFF94_ENERGY>
24.5011

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413107238904990430
10465860 250 17531793676750216232
10857977 72 16588025753323808749
11031198 65 18261681453750341860
124424 183 17603852391431684344
12932764 1 17676203584954545691
13538477 17 17418087758698710407
14144814 61 18131632270356955587
14993402 34 17988925565392738276
15219456 202 17894351111352772460
15775835 57 17632301193632483353
16945 1 18410575084847760198
17357990 137 17416712239318767705
17844478 74 17822017497094325373
18175812 5 17821732766558765079
19049666 15 17677320594178774125
20201158 50 18040715844300067746
20279233 1 17676204671454670891
20645464 45 17530958124742573521
20645476 183 17775285006050283055
20715346 28 17676772066878442121
21639500 275 18339634671790983668
2748010 2 18049169061957201548
3248919 1 17704355476371873839
369184 2 18410576188907556411
5084963 1 18060411413326193615
63268167 104 18342736342690332784
77492 1 17775849016501897187
8030462 33 17632577179651318067

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.17
1.37
1.11
0.79
0.52
0
-0.11
0
-1.36
0
0.97
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.034

> <PUBCHEM_SHAPE_VOLUME>
134.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
