NMPC 1431-Propanamide, 3,(3,4-dimethylphenylephrine) (541768)
  -OEChem-12162310453D

 31 31  0     0  0  0  0  0  0999 V2000
   -0.7318    1.2023   -0.3839 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616    2.3412    0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    1.3503   -1.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -1.9754    0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400   -0.5582    0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -0.1103    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    0.5881   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.2266   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -0.1185   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513   -0.6029   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -0.3732    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.8254    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    0.3409    1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942   -1.3645   -1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791   -0.8813    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216   -0.8904    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -0.3095    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233   -1.0015   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333    0.4557   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464    1.1221    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.3048   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    1.3719    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    0.5273    2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -2.3805   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -1.4551   -2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -0.8566   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -1.9732    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274   -0.4478    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712   -0.6173    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8152    0.3433   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864   -1.2133    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 16  2  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
541768

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
31
17
16
8
37
42
14
47
9
40
36
43
45
20
11
38
30
21
34
3
28
10
24
12
19
35
29
41
33
46
18
15
22
27
7
32
44
39
13
5
25
4
6
23
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.2
10 -0.14
11 -0.14
12 -0.15
13 -0.15
14 0.14
15 0.14
16 0.57
2 -0.65
21 0.15
22 0.15
23 0.15
3 -0.65
30 0.37
31 0.37
4 -0.57
5 -0.8
6 0.11
7 -0.01
8 0.06
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 7 9 10 11 12 13 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>
2

> <PUBCHEM_CONFORMER_ID>
0008444800000001

> <PUBCHEM_MMFF94_ENERGY>
26.399

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 15626222437751515122
11046707 91 18259702294133899691
11543360 7 14418136257436390571
12236239 1 16805319968219718672
122479 349 11312049971959098081
12251169 10 16845569837701580245
12507560 40 16988848228693547241
12596602 18 14979951497488512615
12633257 1 17489579099774336498
12892183 10 16774087258386053523
14115302 16 16950284035175540058
14178342 30 18193553359740972280
14252887 29 17775567524799192978
14386348 63 18341894091055902483
14576447 43 16443058387917760746
15342816 4 17968095360501616023
15422964 175 18130508531108787396
15885798 251 18412265043237140425
16752209 62 17749098964193166769
17844478 74 17917706868810088968
1798214 20 16950557796601983499
1813 80 18260836998734554261
18186145 218 12179840593897292237
18915474 69 17167865295958574379
192875 21 15140678068882374044
193927 3 18335151911840636659
200 152 16153425021848932156
20374829 77 18259982682679303587
20432913 95 17632297882492337611
20645477 56 8214131967482190941
20645477 70 16700319820772277724
20671657 53 17749110010611967941
212847 35 9799699190195763838
231179 274 10809344451384053710
23382010 3 14057004978918626889
23402539 116 16515680001102726332
23402655 69 13479129081856067867
23557571 272 18336541630034787516
23559900 14 18341337716544476356
26918003 58 17917990590249686131
2748010 2 16628266586616680432
3009799 131 13407069293965389170
3060560 45 14201115696197135818
31174 14 17704348879428753224
314173 85 18341619209080682233
4047638 21 10953459634959123118
4325135 7 18260266387034249716
5104073 3 17416966111094633258
5352402 22 17632583729534752798
57096353 35 16298397833352718014
7471813 234 16515398552375809388

> <PUBCHEM_SHAPE_MULTIPOLES>
310.53
9.56
1.61
1.42
7.3
0.21
0.3
-5.25
-2.73
0.24
0.09
-0.79
-0.05
1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.567

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
