NMPC 570-Aloe-emodin (10207)
  -OEChem-12012304033D

 30 32  0     0  0  0  0  0  0999 V2000
    1.5525   -2.9525   -0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -2.4244    0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347    2.8370   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -2.0663    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1655    0.9606    1.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.6731   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.7018   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.2613    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262    1.1137   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -1.2192    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    1.6310   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    1.1506   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -1.5991   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    0.2529   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -1.1191   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -0.7387    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    2.0111    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    0.7624   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    0.1591    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    1.5311    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    2.2187   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -1.8121   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    3.0853   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    0.0561   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123    1.7120   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706   -0.2037    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414    2.2279    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -3.3871   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -2.6064    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    1.4753    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10207

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 0.4
11 0.4
12 -0.15
13 0.08
14 -0.14
15 -0.15
16 0.08
17 -0.15
18 0.42
19 -0.15
2 -0.57
20 -0.15
21 0.15
22 0.15
23 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.57
30 0.4
4 -0.53
5 -0.68
6 0.09
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
24

> <PUBCHEM_CONFORMER_ID>
000027DF00000001

> <PUBCHEM_MMFF94_ENERGY>
62.9331

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269535253208595624
10411042 1 17474109177647054078
10493431 412 18341342080911906545
10498660 4 18410295774503113340
10608611 8 18338235959930104997
10616163 171 18410579508680178791
10863032 1 18340770334284687721
10967382 1 18338238150521551559
11132069 177 18408887321445605501
12236239 1 17749388204940422364
12403814 3 17530681009105031605
12839892 36 18337373977690898442
13132413 78 18412547630146176709
13140716 1 17978235181534905571
13214271 11 18413386548949093837
13380535 76 18408887334546824186
138480 1 17761775061698598294
14223421 5 18265615368678122430
14787075 74 17987511688103187808
14790565 3 18337964501092162828
15196674 1 18410576154115262398
15375358 24 18408886226255136904
15442244 35 18050006584395133323
15536298 74 18341897333835169990
16945 1 18266181806429824575
19591789 44 18339082708495449428
19784866 170 18409731751050357048
200 152 18131626799185799213
20510252 161 18271810081555922032
21029758 11 18343016714071717721
21267235 1 18337684082402476663
21421861 104 17897160209085323538
21501502 16 18338234843180572691
2334 1 18410295787583031455
23366157 5 17969510299376855230
23402539 116 18341606053237041734
23463225 33 18336268933733411333
23557571 272 18271540770353530310
23559900 14 18125718994350683878
2748010 2 18338241461994110407
335352 9 17761494690654310693
34934 24 18410569557414702407
350125 39 18265902547672394161
3545911 37 18410578357438857493
43471831 8 18335137562260143554
5104073 3 18338238167516915714
57005193 9 18408879637775350412
58051976 378 18411699863589096173
59755656 215 18341055112925089062
7364860 26 18197779904055729254
9709674 26 18411426089494158238

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
8.07
2.69
0.65
3.05
0.68
-0.03
-1.85
-0.83
-0.51
0.02
0.24
-0.07
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
863.961

> <PUBCHEM_SHAPE_VOLUME>
198.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
