NMPC 208-2′ 4′ - dihydroxy-4-prenyloxy chalcone (85503051)
  -OEChem-10132317013D

 44 45  0     0  0  0  0  0  0999 V2000
    4.5980   -0.4534    0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753    1.2585   -1.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528    2.3856    0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5325   -2.3542   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    0.8933    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.0098    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177    0.2528    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    1.7577    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -0.4228    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171    0.1517   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    1.3062    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.8745    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.3645    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031   -0.7405   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5692   -0.8419   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.1745    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    0.3322   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    0.5731    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401   -0.7027    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559   -0.5440   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202   -1.5789    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4781   -1.4995   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070   -1.8560   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    0.4282    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    2.7883   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -1.1254    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    0.4460   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    1.0462    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    2.0195   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -1.8993    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    2.4450    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770   -1.7472   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419   -0.5073    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -0.7738    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9212   -0.4771   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -2.3201    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2515   -2.6924   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3826   -2.2464   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5071   -1.4905   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671    1.2359    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3271    0.8533   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1948    0.1013    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891    1.7933   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0190   -2.1582   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 43  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 44  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 15  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
 12 30  1  0  0  0  0
 13 18  2  3  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85503051

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
34
8
11
14
48
15
50
37
28
17
20
46
30
7
3
49
22
47
4
29
32
36
19
9
26
21
27
44
2
41
24
13
25
43
10
45
42
23
16
33
18
6
40
31
5
12
35
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.36
10 0.42
11 -0.15
12 -0.15
13 -0.18
14 -0.28
15 -0.29
16 0.47
17 0.08
18 -0.14
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 0.08
23 0.14
24 0.14
25 0.15
26 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.53
43 0.45
44 0.45
5 0.03
6 0.08
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
3 14 23 24 hydrophobe
6 5 6 8 9 11 12 rings
6 7 17 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
0518AC4B00000001

> <PUBCHEM_MMFF94_ENERGY>
73.0864

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18339645517607266622
10299344 5 16272208600630124718
11297750 10 9581873868614384776
11315181 36 18407478856210233809
11386260 185 17385739002340868964
11963148 33 18411694366585696078
12082328 90 18343019952455745780
125118 31 8718536217529729430
13668630 136 18412824707366370407
13673619 4 17704070686055204232
13685833 64 17917713496408467056
14028597 1 14476973246342615942
14178184 131 17774437312503398535
14251764 18 13758351176969815280
14729087 3 10953457435856928078
14849402 71 14692273110944939194
15064986 266 17749394785067696753
15183329 4 17095239211643821640
15716309 27 17060618910347188657
1577012 14 18040996181585244456
15849732 13 18408886244194570918
15979999 66 17894351107612486756
17093844 174 15554448462211236305
1754908 1 15339109123213537430
18335252 114 15068623799624010390
18335252 98 18060421318586434022
18643901 69 18260267473987997311
18681886 176 18408317813493971976
19427546 20 18262235504711737749
2026 5 18342461413350062686
21150785 3 17967814951130235068
21267235 1 18413390951280087585
21304253 13 9439394723533236258
21307412 95 18115580613128678715
22288116 15 15575005008797594443
23424782 7 18272087210901084520
23559900 14 18115015433622753993
23569943 247 17908713826643833994
23576562 1 16371869502787476910
246663 6 17561367279578143390
2838139 119 14201404880355377702
300161 21 10953455228433863057
3004659 81 18041272253624971841
3178227 256 15554447401644444566
445580 160 18335986445197777075
504843 32 12829502457817252616
54039377 194 18343022224577945447
58083652 198 15123212317694821760
636775 72 8574443019444186951
636775 8 18409737282689172726
7226269 152 8214142953876626647
9953998 17 12463571777189973771
9995097 26 18272656762213815622
999808 66 18131072636223983559

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
26.45
1.92
1.11
31.23
0.04
0.26
15.63
7.69
-1.59
0.07
-1.02
0.08
1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.784

> <PUBCHEM_SHAPE_VOLUME>
263.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
