NMPC 596-Artemetin (5320351)
  -OEChem-12012304153D

 48 50  0     0  0  0  0  0  0999 V2000
   -0.2134   -0.7773   -0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    2.6294   -0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -0.1395    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342   -2.6295    0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371    2.0527   -0.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    2.9718   -0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980   -0.3288    1.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -1.0764   -0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.6877   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -0.5687   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136    0.3119   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818    1.5732   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748    1.8454   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -0.0505   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    0.8402   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -1.6829    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363   -0.2756    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -1.5347    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -0.0201    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -0.4246   -1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -0.3636    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444   -0.7375   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -0.7678   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    3.2401    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2458    0.1276    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -3.3530   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487    0.9009    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876   -2.4503   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   -2.6643    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    0.2593    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -0.4536   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.0577   -2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    2.7487   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287    2.5669    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    3.6334    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    4.0866    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3305    0.2144    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    1.0695    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0271   -0.6921    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457   -3.7510   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043   -4.1898   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077   -2.7134   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969    0.7688    3.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    1.1723    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    1.7005    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0633   -2.7815    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254   -3.0714   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -2.5588   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6 13  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 32  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5320351

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
11
3
6
8
2
10
4
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 0.08
11 0.05
12 0.09
13 0.47
14 0.03
15 0.08
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.08
23 -0.15
24 0.28
25 0.28
26 0.28
27 0.28
28 0.28
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.36
5 -0.53
6 -0.57
7 -0.36
8 -0.36
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 1 9 10 11 12 13 rings
6 14 19 20 21 22 23 rings
6 9 10 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00512E9F00000001

> <PUBCHEM_MMFF94_ENERGY>
134.7678

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.868

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268133281119658690
11405975 8 18340777043635475627
11524674 6 17275101695876635591
12166972 35 17676778604151022220
12236239 1 17458351788940688164
12553582 1 18260827098808328915
12596602 18 17775284997181455762
12633257 1 18339374032364932689
12788726 201 18114181869973609641
13140716 1 18338239379256868105
13540713 5 18193014796960485117
13782708 43 17988642969952459190
13862211 1 18408326584006931791
13911987 19 13913190958782720910
14294032 229 17461441317668046277
15131766 46 15624789825856662832
15348495 7 18060697312209234690
17349148 13 17240483581218826738
17492 89 18122630719681132319
1813 80 17240754133798850508
18222031 100 18409166636475701014
18681886 176 18114188519468882198
19141452 34 18131354128728827063
200 152 16153426129960992300
20028762 73 18199748205821326207
21033648 29 17417517047422803106
21267235 1 18260558813934666675
21792934 111 18340487859662045281
21859007 373 18115288005021757045
22122407 14 15698285525073967947
2297311 6 18338524040946136844
23366157 5 17751928161898636716
23522609 53 17974044792572416381
23557571 272 18269840822445641860
23559900 14 18338513148909496149
23569914 152 12400736873854054539
3004659 81 17749394762912287486
312425 54 18130790053161775411
335352 9 18408326584402415061
3383291 50 18260832648445107947
3411729 13 18193838369808888832
3882209 13 17120545815845675407
5104073 3 18267031737998582721
57527293 21 18059275644397057046
59755656 215 18264772060709227542
7495541 125 18202002114990376078
7970288 3 18336828696669196590
9709674 26 18119254115118586475

> <PUBCHEM_SHAPE_MULTIPOLES>
529.27
14.93
3.05
1.32
3.26
0.47
0.42
-9.04
4.22
-1.91
-0.48
1.75
0.11
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1151.125

> <PUBCHEM_SHAPE_VOLUME>
289.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
