NMPC 1371-oxypeucedanin hydrate (17536)
  -OEChem-12162307163D

 38 40  0     1  0  0  0  0  0999 V2000
    0.8609   -0.1610    0.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508   -0.3032   -1.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -0.6168    1.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -3.4293   -0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    1.1809   -0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285    3.3909   -0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    0.8027   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    0.4924    0.5606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8280    0.1379   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    2.0486   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    0.9965    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -0.4696    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -1.8074    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720    0.5283    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331   -2.0909   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488    0.1828   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -1.1323   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -3.0568    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802    1.9273    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -4.0049   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194    2.8602    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    2.5236   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    1.3385    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -0.7450   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    0.9700   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    2.9212   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    1.8871   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.2853   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4505    1.2032   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955    1.8250    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9460    0.0909    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -1.0732   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.4119    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -1.3921   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -3.2428    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961    2.2150    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -5.0771   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    3.9039    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17536

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
31
27
11
28
29
19
22
10
30
25
32
17
14
26
23
20
2
16
6
5
15
21
9
13
3
18
1
7
24
12
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
12 0.08
14 0.03
15 0.14
16 0.08
17 -0.15
18 -0.15
19 -0.18
2 -0.68
20 -0.01
21 -0.14
22 0.71
3 -0.68
32 0.4
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.28
5 -0.23
6 -0.57
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000448000000004

> <PUBCHEM_MMFF94_ENERGY>
68.3689

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.963

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18127104542742780776
10411042 1 17762615487914145819
10616163 171 18339644559407241590
107951 10 18342182124474074591
11640471 11 17967537882626589324
12107183 9 18190730935368533106
12173636 292 18411130338035294476
12390115 104 18200324225491506721
12553582 1 17978503457777032819
12788726 201 18191017000890290810
13140716 1 18048880998379716715
138480 1 17114101067330300963
14142880 1 18113897161092142845
14251757 5 18265899240162454471
14508225 48 17838603806399291775
14767858 380 18268126744290457589
14790565 3 18340496599377965961
15042514 8 18265339593477097643
15463212 79 18260540147753591000
15475509 35 12100984814382180149
15842332 3 17968642900692628602
16752209 62 18340194263048201203
16988056 13 16533684224861935404
17134986 127 18193279585244899983
17539 30 18198896101341235111
17818456 19 18265881485526983874
18785283 64 17832994845366467755
19591789 44 18412261762045429313
20101258 96 17903370542605931019
20510252 161 18342741831716325763
21524375 3 18189050897858078688
2255824 54 17692530010146324571
22907989 373 18266171927694009527
23366157 5 17757831122438058995
23557571 272 18201154468544992344
23558518 356 18334011696697605050
23559900 14 18201722826162607630
283562 15 18412823608192437395
3091708 16 9341866955147829923
312425 83 18048069443372209660
394222 165 18043523902908989643
458136 41 18053671274421204497
474 4 18120373151245762121
5048184 11 18409168770910981792
559249 180 18337106775170106418
7364860 26 17692804892237420755
9709674 26 18272660073407066006
9981440 41 18336264552856408939

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
8.95
4.38
0.93
13.02
1.82
0.03
-5.77
1.56
-5.84
0.35
0.83
-0.07
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.109

> <PUBCHEM_SHAPE_VOLUME>
229.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
