NMPC 438-5,7-dihydroxy-6-methyl-3-(4-hydroxybenzyl)-chroman-4-one Homoiso (404572)
  -OEChem-11112300443D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.4173   -1.8440    0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    2.2598    0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598    2.2157   -0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    0.6841   -0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -2.0734   -0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643   -0.7772   -0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    0.2464    0.1233 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9575    1.0209    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -1.0814    0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    1.0353    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    0.2324   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -1.1627   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197    0.5411    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    0.8583   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -1.9324   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769    0.0830   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -0.4811    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414    1.1279   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -1.3091   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -0.9254    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.6835   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322   -0.3433   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342    0.9415    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923    0.0666   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    0.9602    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    2.0939    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -1.7072    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -0.9449    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -3.0172   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.9353    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    1.9264   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -1.7242    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930    1.1405   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893    2.4431   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -3.0124   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    1.5787    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2994    0.0030    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9553    1.4620    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3467   -1.4904   -0.1702 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 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
404572

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
18
14
16
8
7
22
24
10
11
15
13
20
3
12
9
4
21
2
19
6
23
1
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.42
11 0.09
12 0.08
13 -0.14
14 0.08
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 -0.15
21 -0.15
22 0.08
23 0.28
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
35 0.45
39 0.45
4 -0.36
5 -0.53
6 -0.53
7 0.06
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
42

> <PUBCHEM_CONFORMER_ID>
00062C5C00000005

> <PUBCHEM_MMFF94_ENERGY>
77.4872

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18334013917443012540
11315181 36 17917716816180901296
11524674 6 16702302364706852735
11796584 16 18201442493362829014
12107183 9 17612581233908771560
12236239 1 17967250905733358476
12390115 104 18057893442196032905
12403259 415 18338222808672186096
12730499 353 14562529566525674704
12788726 201 18338233748164619936
12954195 1 18200597999122298520
12969540 114 14562523011872811298
13288520 33 18342739619602485156
13533116 47 17676480606720259234
13782708 43 17202477978210454711
13862211 1 18340761645935567855
13914758 101 14620524376378656195
14528608 73 18040434417142789380
14790565 3 18409168771164351873
15183329 4 18409445873484306654
15196674 1 18338793519752297905
17804303 29 18342452690349793481
17844677 252 18202004360657379288
1813 80 14405197191884899008
18681886 176 18411134771512240512
19489759 90 16200436853576674227
200 152 16272209678529792040
20374829 77 18343018908741457534
21267235 1 18337674226275556051
2215653 11 18060697277965215878
2297311 6 18342460352212577845
23035841 295 18410575076321148745
23175994 123 16988841695974437401
23402539 116 18343015610064149647
23522609 53 18193585382743720937
23559900 14 18271518805806850224
26918003 58 14045738236081941468
29717793 49 18412832383021308086
3004659 81 18334857221660720356
3009799 131 10951768539326809827
3298306 158 18060137626631749902
335352 9 18411415112369899269
350125 39 18408321060114675017
4214541 1 18410291402337214572
44062 13 18059010704396096646
465052 167 18130793425111801846
5104073 3 18340482378360726833
542803 24 17458060473803713322
559249 180 18412260631736106126
59755656 215 18341894039336836775
6138700 20 18412265008750931430

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
15
1.93
0.9
8.6
0.07
-0.05
1.4
2.37
-1.85
0.06
0.72
0
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.021

> <PUBCHEM_SHAPE_VOLUME>
235.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
