NMPC 1228-marylaurencinol D (57408886)
  -OEChem-12162305023D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.4022   -2.1951   -0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325    0.6694   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -2.1591    1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304   -1.8578   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    2.7096    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392    2.4832   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    1.4821   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    0.1972    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    1.2033   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    0.0819    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -0.9170   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    1.6287   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676   -1.0937    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    1.1221   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813    0.5076   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -0.7632   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -1.1623    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -0.0578    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728   -2.6216   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267    0.7426    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    3.5693   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    2.9499    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    3.3428   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    2.4196   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    2.6222   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096    1.9807   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -2.0599    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139   -0.1123    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076   -2.8572    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -2.6549    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517   -3.6291   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -1.9622   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -2.6591   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851   -0.1779    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834    1.6050    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8930    0.8637    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57408886

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
11 0.08
12 -0.15
13 0.08
14 -0.15
15 0.08
16 0.08
17 -0.15
18 -0.15
19 0.28
2 -0.36
20 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
4 -0.53
5 0.14
6 0.14
7 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 5 6 7 8 9 10 rings
6 7 8 11 12 15 16 rings
6 9 10 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
56

> <PUBCHEM_CONFORMER_ID>
036BFD7600000001

> <PUBCHEM_MMFF94_ENERGY>
90.7176

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.566

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342734156815638903
10967382 1 18409164372800978712
1100329 8 18338236075989356072
11132069 177 18411694374620651305
11471102 20 18334008393450477021
12251169 10 18408888412704791961
12553582 1 18335693919269674480
12592029 89 18335427828791965531
13132413 78 18410571825094449676
13140716 1 18339929319917545105
13221675 6 18408320003737076610
13583140 156 17603581899071393411
14178342 30 17908970346994832744
14790565 3 18337686285816288180
15196674 1 18409448128495026816
15309172 13 18341617001240547835
15375462 189 18186796963651161296
15442244 35 18410571833415105348
15536298 74 18412824711729961488
1601671 61 18341335513167997160
16752209 62 18059000817550010847
16945 1 18260258638190418193
19591789 44 18193279808857746243
20028762 73 17988360494422637031
20261772 1 18411703179350964083
20510252 161 18058166133389506360
20739085 24 18121523287685178809
20905425 154 17835240047978855326
21267235 1 18335710394922399650
21501502 16 18266179624465359357
21634736 98 18122904502164940766
22094290 62 18409164450036647444
22112679 90 18193244530144226130
22182313 1 17978798909167674773
23184049 59 18410859832568561905
2334 1 18410288090901468692
23402539 116 18272923930047860396
23419403 2 15468225958113468615
23463225 33 18408884005746553812
23558518 356 17905325482896138910
23559900 14 18272652402986163872
2748010 2 16825867358167994540
335352 9 18409729534562428540
34934 24 18410568531076027508
350125 39 18339364196974136507
44154327 71 18410858724324457782
465052 167 18260561021605801491
484985 159 14355318632600954866
5104073 3 18337669823269180488
537710 114 18408889520606238476
69090 78 18341889705725208988
7364860 26 18411981339077119640
7832392 63 18340202015965102798
84936 31 16341729461828091311
90525 40 18272090547188885942

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
7.05
2.84
0.91
2.42
0.22
-0.09
-0.74
1.62
-0.27
-0.62
0.11
0.37
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.981

> <PUBCHEM_SHAPE_VOLUME>
208.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
