NMPC 735-Caulerpin (5326018)
  -OEChem-12012309083D

 48 52  0     0  0  0  0  0  0999 V2000
    2.5067    2.2460    2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -2.2492    2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    3.7981    1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -3.8001    1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    1.1147   -0.6301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -1.1137   -0.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -0.7284    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    0.7286    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    0.6541    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.6539    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220   -1.1089   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.1101   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.0685   -1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -0.0670   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    1.6158    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -1.6164    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535    1.6325    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -1.6330    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -2.3413   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    2.3428   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    0.0800   -2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.0777   -2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    2.6994    1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -2.7013    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -2.3469   -1.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    2.3491   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -1.1526   -2.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570    1.1553   -2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    3.1924    2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -3.1971    2.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    2.4394    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -2.4406    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    2.0893   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -2.0882   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -3.2826   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    3.2837   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857    1.0103   -2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869   -1.0077   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043   -3.2944   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021    3.2970   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -1.1781   -3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7229    1.1814   -3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    4.0650    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    2.7113    3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    3.4909    3.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728   -2.7170    3.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -3.4967    3.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -4.0688    2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 24  1  0  0  0  0
  2 30  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 22  2  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 25  1  0  0  0  0
 19 35  1  0  0  0  0
 20 26  1  0  0  0  0
 20 36  1  0  0  0  0
 21 27  1  0  0  0  0
 21 37  1  0  0  0  0
 22 28  1  0  0  0  0
 22 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 28  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5326018

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.43
10 -0.2
13 -0.15
14 -0.15
15 0.06
16 0.06
17 -0.1
18 -0.1
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.71
24 0.71
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.28
3 -0.57
30 0.28
31 0.15
32 0.15
33 0.27
34 0.27
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 0.03
6 0.03
7 -0.05
8 -0.05
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
5 5 7 9 11 13 rings
5 6 8 10 12 14 rings
6 11 13 19 21 25 27 rings
6 12 14 20 22 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
005144C200000001

> <PUBCHEM_MMFF94_ENERGY>
88.0003

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.924

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17897186653541842569
105312 117 17531259304924127087
10906281 52 18272079526798995192
11049842 53 17386268927267812634
11115154 58 17773873091455668077
11582403 64 17479405395928445080
12160290 23 17532355656057339695
12293681 160 18123470475575125120
12293681 25 18341611589465684418
12363563 72 17703514285789525524
12553582 1 17916312640826313868
12788726 201 17697050136844591496
13149001 5 18411419513898740820
133893 2 17202771530560861168
14022347 108 16954798784670276483
15775530 1 18194402414218445122
19319366 153 17616548259051271025
20775438 99 17699534191083631191
22182313 1 18266741466053214498
22393880 68 18266718222371035397
22907989 373 17677913377392233175
23419403 2 18198359535107818162
23559900 14 18412256264213510116
244849 19 18342175621903812651
2748010 2 18122344850245288155
3380486 77 17246388890578950778
376196 1 17623521658079083937
46194498 28 17916279754483723429
57527295 17 18271241621164423063
621550 5 17829930793748366083
70251023 43 17775001280473850557
9658208 31 18260259751320092939
9981440 41 17626071481035268369

> <PUBCHEM_SHAPE_MULTIPOLES>
583.95
8.75
4.26
3.05
0
0.01
-0.72
0
8.5
-0.01
-4.24
0.01
0
5.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1329.953

> <PUBCHEM_SHAPE_VOLUME>
304.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
