NMPC 642-Benzenepropanamine (16259)
  -OEChem-12012306383D

 23 23  0     0  0  0  0  0  0999 V2000
    4.3364    0.0042    0.8189 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.0102   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    0.0128    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697    0.0043   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -0.0194   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -1.2064   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    1.2096   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -1.2121    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    1.2039    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -0.0070    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    0.8857   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.8644   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    0.9063    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -0.8548    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -0.9222   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    0.8469   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -2.1503   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    2.1577   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329   -2.1548    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    2.1422    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866   -0.0702    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.8131    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -0.0114    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16259

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.99
10 -0.15
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.36
22 0.36
23 0.15
4 -0.14
5 0.27
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00003F8300000001

> <PUBCHEM_MMFF94_ENERGY>
13.8986

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342461469167851369
12251169 10 18410294722346752492
12932764 1 17530961380570403140
13024252 1 14490190501484132597
14325111 11 18341052934616709062
15219456 202 17917439665914562838
20645464 45 17917435319296733335
20871998 184 18201164359538332895
21119208 17 10664103350426678776
23402539 116 18271799130143178085
23552423 10 17683540789513993141
2748010 2 17976841795702557829
369184 2 18343585131428342383
75552 356 18409171029900054231

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
6.19
1.21
0.83
6.56
0
0.03
0.01
-1.77
-1.03
0
0.27
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.642

> <PUBCHEM_SHAPE_VOLUME>
117.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
