NMPC 1529-Tetrandrine (73078)
  -OEChem-12162311243D

 88 94  0     1  0  0  0  0  0999 V2000
    1.0514    0.3972   -0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    0.5554   -1.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097    2.8830   -1.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225    0.3927    1.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -0.8170   -0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5202    0.9812   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    3.6855    1.3457 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.5681   -5.6401   -0.1876 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3275    2.6597    0.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6846   -4.4648   -0.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1491    2.6923   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    5.0136    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    3.8715    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    5.0664    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -3.1621    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    2.7798   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.7127    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -3.1648    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -4.4568    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -4.7461    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    1.5596   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -1.9406   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    3.2932    2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    3.9139   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -0.7313   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    2.3121   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -1.9473    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    1.6247   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -5.6985   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -3.7333    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    2.8029   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -0.7357    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    0.9575   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    3.2049   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -2.8428    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -3.6592   -1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    0.4990   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    2.7507   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885   -1.7799   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.8739    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244   -2.6881   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    1.4010   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    0.4694   -3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    2.5298   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520    0.9211    2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8737    0.5770    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    1.6765    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -4.3772   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    5.7513    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    5.3517    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    5.1266    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    5.9822    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    2.1774   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    3.7998   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -6.5872    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -5.9094    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547   -4.5207    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -4.4346    2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -4.8135    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -5.7288   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544   -1.9300   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    2.3132    2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    3.9989    3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    3.2902    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    4.8233   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -1.9482    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -4.8395   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -5.7498   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446   -6.6091   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485    0.2721   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    4.2593   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -2.8897    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -4.3486   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051    3.4577    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -1.1909    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -2.6302   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    0.4124   -3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    1.3285   -3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.4422   -3.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    3.2025    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    2.6284   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    1.4927   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847    0.8891    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841    1.9448    2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    0.3369    3.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199    0.2590    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2548   -0.2651    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672    1.4133    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 28  1  0  0  0  0
  2 43  1  0  0  0  0
  3 31  1  0  0  0  0
  3 44  1  0  0  0  0
  4 32  1  0  0  0  0
  4 45  1  0  0  0  0
  5 37  1  0  0  0  0
  5 39  1  0  0  0  0
  6 42  1  0  0  0  0
  6 46  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 47  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 48  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  2  0  0  0  0
 12 14  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  2  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  2  0  0  0  0
 16 26  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 30  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 31  1  0  0  0  0
 24 65  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  2  0  0  0  0
 26 34  1  0  0  0  0
 27 32  1  0  0  0  0
 27 66  1  0  0  0  0
 28 31  2  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 70  1  0  0  0  0
 34 38  2  0  0  0  0
 34 71  1  0  0  0  0
 35 40  1  0  0  0  0
 35 72  1  0  0  0  0
 36 41  2  0  0  0  0
 36 73  1  0  0  0  0
 37 42  2  0  0  0  0
 38 42  1  0  0  0  0
 38 74  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 75  1  0  0  0  0
 41 76  1  0  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
 44 80  1  0  0  0  0
 44 81  1  0  0  0  0
 44 82  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 46 86  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73078

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.17
10 0.41
11 -0.14
12 0.27
13 -0.14
14 0.14
15 -0.14
16 0.14
17 0.27
18 -0.14
19 0.14
2 -0.36
20 0.14
21 0.08
22 -0.15
23 0.27
24 -0.15
25 0.08
26 -0.14
27 -0.15
28 0.08
29 0.27
3 -0.36
30 -0.14
31 0.08
32 0.08
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.08
38 -0.15
39 0.08
4 -0.36
40 -0.15
41 -0.15
42 0.08
43 0.28
44 0.28
45 0.28
46 0.28
5 -0.17
6 -0.36
61 0.15
65 0.15
66 0.15
7 -0.81
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
8 -0.81
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation
6 11 13 21 24 28 31 rings
6 15 18 22 25 27 32 rings
6 26 33 34 37 38 42 rings
6 30 35 36 39 40 41 rings
6 7 9 11 12 13 14 rings
6 8 10 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00011D7600000002

> <PUBCHEM_MMFF94_ENERGY>
206.5927

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.11

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18337107869906933749
10439779 11 18195499662636378931
11014199 57 17689717454769727235
11135926 11 18334568049364631277
11285246 1 18055387719604282734
11399939 17 17981043016489789384
11434127 23 17547569743825384124
12128747 34 17258216797052253412
12608794 3 17834988598886383480
13560911 43 18046063753410905715
140371 6 18121213186745879674
14040221 299 18410567410068425716
144659 178 17905325130956863974
14725015 67 17979073013933227487
15297060 5 18341057422762795800
15320467 1 18410288091123001831
15351339 4 18410853299775455658
15400415 2 18337672035679497629
15968369 26 18190442897460351353
16112460 7 18342751714800551553
17627616 140 18336832996252232631
19319366 153 18410014355345413621
20764821 26 18267000878241952339
21796203 349 17472737661011958323
21987440 362 18333447668870286734
23516275 137 18189919551031180393
42626532 9 16673874775465683498
50677037 204 17617940236540527158
5776283 40 18264227871278379142

> <PUBCHEM_SHAPE_MULTIPOLES>
901.48
10.19
9.92
1.91
12.83
4.97
0.31
-1.9
-1.51
-8.51
1.04
-1.45
-0.47
-2.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1982.644

> <PUBCHEM_SHAPE_VOLUME>
486

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
