NMPC 1153-Isochondodendrine (197726)
  -OEChem-12162301513D

 82 88  0     1  0  0  0  0  0999 V2000
   -2.5221    0.9801   -1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -1.0300   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766    3.1101    2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -2.9072    2.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    3.2553    0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -3.1895    0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851   -2.1624   -1.2895 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.2297    2.1021   -1.3644 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9848   -1.5178   -0.9759 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9244    1.4812   -1.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2507   -0.2646   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    0.2925   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9593   -2.6263   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    2.6532   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2725   -1.4578    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    1.5563    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3260   -0.2830    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382    0.3776    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771   -2.4745   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    2.4866   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    0.9183   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205   -0.8969   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -2.1356   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    2.1338   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889   -3.2182   -2.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    3.0825   -2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017    0.8478    1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.6936    1.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228    2.0584    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -1.9798    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    2.0121    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572   -1.8661    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -1.8307    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    1.9109    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -2.1559   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    2.0592   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579    1.4416   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -1.4687   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    1.5579    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -1.4901    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    1.7110   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -1.8203   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    3.2702    3.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501   -3.8297    1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -1.1832   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    1.0775   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -3.3790    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066   -3.1211   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    3.4421    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8371    3.1288   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3050   -1.8253    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2747   -1.0834    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    1.9981    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894    1.1660    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -3.5006   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -2.5296    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    3.4831   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151    2.6198    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799   -4.1156   -1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655   -2.8608   -3.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1916   -3.5160   -2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    4.0038   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    2.6611   -3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    3.3564   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340    0.8297    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227   -0.6232    2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -1.8193    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    1.9742    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -2.4151   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    2.2534   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    1.3295    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -1.1959    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509    1.6228   -3.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -1.8067   -2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    3.9286    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -3.7861    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    3.3257    3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502    2.4429    4.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    4.2045    3.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243   -3.3372    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -4.2548    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -4.6413    2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 37  1  0  0  0  0
  2 22  1  0  0  0  0
  2 38  1  0  0  0  0
  3 31  1  0  0  0  0
  3 43  1  0  0  0  0
  4 32  1  0  0  0  0
  4 44  1  0  0  0  0
  5 29  1  0  0  0  0
  5 75  1  0  0  0  0
  6 30  1  0  0  0  0
  6 76  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 45  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 46  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  2  0  0  0  0
 12 18  1  0  0  0  0
 12 22  2  0  0  0  0
 13 15  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 27  2  0  0  0  0
 18 28  2  0  0  0  0
 19 23  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 24  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 33  2  0  0  0  0
 23 35  1  0  0  0  0
 24 34  2  0  0  0  0
 24 36  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 31  1  0  0  0  0
 27 65  1  0  0  0  0
 28 32  1  0  0  0  0
 28 66  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 33 40  1  0  0  0  0
 33 67  1  0  0  0  0
 34 39  1  0  0  0  0
 34 68  1  0  0  0  0
 35 42  2  0  0  0  0
 35 69  1  0  0  0  0
 36 41  2  0  0  0  0
 36 70  1  0  0  0  0
 37 39  2  0  0  0  0
 37 41  1  0  0  0  0
 38 40  2  0  0  0  0
 38 42  1  0  0  0  0
 39 71  1  0  0  0  0
 40 72  1  0  0  0  0
 41 73  1  0  0  0  0
 42 74  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
M  END
> <PUBCHEM_COMPOUND_CID>
197726

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.17
10 0.41
11 -0.14
12 -0.14
13 0.27
14 0.27
15 0.14
16 0.14
17 -0.14
18 -0.14
19 0.14
2 -0.17
20 0.14
21 0.08
22 0.08
23 -0.14
24 -0.14
25 0.27
26 0.27
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 0.08
31 0.08
32 0.08
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.08
38 0.08
39 -0.15
4 -0.36
40 -0.15
41 -0.15
42 -0.15
43 0.28
44 0.28
5 -0.53
6 -0.53
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.81
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.45
76 0.45
8 -0.81
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 cation
1 8 cation
6 11 17 21 27 29 31 rings
6 12 18 22 28 30 32 rings
6 23 33 35 38 40 42 rings
6 24 34 36 37 39 41 rings
6 7 9 11 13 15 17 rings
6 8 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0003045E00000001

> <PUBCHEM_MMFF94_ENERGY>
183.2588

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.093

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18187081738202134498
10439779 11 18202287974570267913
10674148 151 18270977842788069228
10939801 23 18269837686855940400
11135926 11 17895757426107521364
11513181 2 18059585688626329479
11607047 403 11966532181049336510
12106331 60 18058458771524042895
12422481 6 18337670789383477124
13111901 25 18409446995029836336
13560911 43 18199191861927396035
13782708 43 16588298350608855122
14068700 675 18057320807148998045
14394314 77 18340211886133070585
14784336 7 17909257328457136023
15250474 111 18337951297987258660
15361156 5 17386576734847393796
15406563 185 17915191328382841312
15484559 13 16674957239787909548
15968369 153 17699567249124484901
16112460 7 18410016524176875002
19319366 153 18116990186460065846
19377110 9 18410292535965656257
21033648 29 15841548561404752880
21814621 53 16629980849339642228
23522609 53 18191897645190550108
23559900 14 17700988651651270166
249057 25 18411689998054751631
3680242 22 18334861563308336400
392239 28 18262518070208377083
4144715 1 18410867563605419859
50009960 94 16445283744198236056
5104073 3 18411698755587429434
513202 73 17531519893675142093
57527293 21 18335984164384909526
86090 222 15864926300541361434
9555976 147 18059572438947217299

> <PUBCHEM_SHAPE_MULTIPOLES>
860.32
16.68
4.8
2.34
1.17
0.43
-0.52
1.34
-6.43
0.51
-0.92
-0.23
-0.53
-7.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1904.289

> <PUBCHEM_SHAPE_VOLUME>
461.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
