NMPC 344-3-demethyl-3-ethylthiocolchicine (634734)
  -OEChem-10152314403D

 57 59  0     1  0  0  0  0  0999 V2000
    5.6428    2.1896   -0.1566 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    1.7118    1.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    0.4345   -0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    1.6638    1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457    0.0705    1.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -4.7073    0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -2.4082    0.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -1.9958   -0.6746 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4477   -2.0151   -2.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -0.7594   -2.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -0.7020   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -0.0961   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361    0.5383   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    0.5506   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    1.1246    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -0.1206   -1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -0.8041    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    1.7756   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352    0.4740   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    1.0935    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    0.2781    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -3.7330    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    2.1388   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    1.5347   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -3.8812    1.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272    1.0441   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    0.8794    2.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692    0.8074    2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912    1.5530   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761    1.3606   -1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -2.7938   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -2.2190   -2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -2.8665   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -1.0274   -3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -0.0301   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -1.6968    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.6196   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -1.7905    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    2.6414   -0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    3.0629   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -4.9209    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -3.5958    2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -3.2448    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299    1.8826   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350    0.2985   -2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    1.4978    3.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    0.4394    3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    0.0875    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    1.1570    3.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864    0.8747    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -0.2335    2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4984    2.2881   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2073    0.7341   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092    2.0175   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994    1.6642   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581    0.2746   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    1.6345   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 30  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
634734

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
7
10
27
15
9
26
11
17
22
20
4
5
23
3
8
21
12
18
25
2
14
19
6
24
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.33
10 0.14
11 -0.14
12 -0.14
13 0.03
14 -0.03
15 0.08
16 -0.15
17 -0.14
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.54
22 0.57
23 -0.15
24 0.12
25 0.06
26 0.28
27 0.28
28 0.28
3 -0.36
30 0.23
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
5 -0.57
6 -0.57
7 -0.73
8 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 12 13 15 16 19 20 rings
7 11 14 17 18 21 23 24 rings
7 8 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0009AF6E00000001

> <PUBCHEM_MMFF94_ENERGY>
126.4001

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.774

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18341326708806884557
10670039 82 17489312962432061200
11370993 70 18260825995218180675
11421498 54 18059288765137083401
12236239 1 18201712964058281980
12293681 160 17988640826135881512
12592029 89 18262786381168328101
12788726 201 17981030127171608086
13135754 10 17974592474106627206
13583140 156 17241046621145333640
13911987 19 18334861627432704845
13965767 371 17342393881923422001
14787075 74 18270954773590164095
15131766 46 16807587325455516956
15219462 58 17901415324023621345
17138139 8 17842810447787684951
17492 54 17989483030894728213
17980427 23 16298392400335159551
19319366 153 18271508832876990599
20511986 3 17844511237794343405
20691752 17 18268166282878377172
21033648 29 16443347623716668104
21756936 100 18271816769510896696
229495 10 17977354197943202061
244849 19 17607259666840760217
3759504 43 18336260262157459340
394222 165 18270393867724521523
4058900 60 18262243226571727924
4340502 62 18335416851325087551
469060 322 16663450168309860030
474 4 18412823564656994078
5104073 3 18119516894725741696
59755656 215 17489871522680720772
59755656 520 18339095868660268730
70251023 43 17770786706555532631
9981440 41 17631722898578486938

> <PUBCHEM_SHAPE_MULTIPOLES>
586.91
10.73
3.72
2.3
0.54
6.21
-0.66
-10.71
2.4
0.28
-0.87
-1.45
-0.04
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1232.397

> <PUBCHEM_SHAPE_VOLUME>
332.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
