NMPC 304-3,4,3′-tri-O-methylellagic acid (11674590)
  -OEChem-10152314293D

 37 40  0     0  0  0  0  0  0999 V2000
   -0.8431    2.2183    0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -2.3793   -0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    1.8426    0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436   -0.7193    0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135    0.5583   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -2.0035   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -3.7939   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    3.6328    0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -0.1861   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938    0.0250   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -1.4717   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    1.3107   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    0.9098    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -1.0708   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597    0.7567    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.6470   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296   -0.9177   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    1.4860   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -0.5315    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -2.6486   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    2.4876    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634    0.3705   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023    2.0156   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529   -0.8503    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    0.6058    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -2.6427   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    2.4818   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -1.6956   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425    1.5659   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281    3.0896   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4756    1.5991   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0860    0.0494    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612   -1.7289    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3290   -0.9797    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566    0.7201    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263   -0.3198    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400    1.4638    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 11 20  1  0  0  0  0
 12 18  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 18 27  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11674590

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
11 0.09
12 0.09
13 0.08
14 0.08
15 0.08
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.23
20 0.63
21 0.63
22 0.08
23 0.28
24 0.28
25 0.28
26 0.15
27 0.15
28 0.45
3 -0.36
4 -0.36
5 -0.36
6 -0.53
7 -0.57
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00B223DE00000001

> <PUBCHEM_MMFF94_ENERGY>
123.3792

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.882

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18338519629603293124
10675989 125 17181356016365066749
10906281 52 18269574877885894588
10967382 1 18411139160072187062
1100329 8 18267585903958009994
11112241 14 16771518906661315376
12035758 1 18339363075317863834
12236239 1 17749105587428577440
12403259 226 18408603690986156037
12553582 1 18411412951631902140
12838862 33 18339623620818992920
13140716 1 18122628257994315802
13402501 40 18410293592506505589
138480 1 17690280408876457623
13862211 1 18410569621602088302
14790565 3 18410865351607390140
15042514 8 18120659290831892899
15081414 286 18342749506954921068
15196674 1 18410575046077049022
1601671 61 18410292501780335520
16728300 4 17678995163542415850
16945 1 18194964281845395367
1813 80 17385725786072435604
19591789 44 18410857620518122583
20028762 73 18129945718938094863
20510252 161 18272089345014650984
20642791 178 18261969504127648309
20739085 24 18194147164449505729
20905425 154 17909835327517241078
21033648 29 18130211727214748817
21267235 1 18410303527003400478
21279426 13 18266178331421513398
21421861 104 17683809813016301777
22182313 1 18340783554136347159
2334 1 18411140242234991198
23366157 5 17682390696262665308
23402539 116 18343010104132380020
23559900 14 18342739573228315534
2748010 2 18411141311697698215
3178227 256 18336278928639332851
335352 9 18339363079512558590
34934 24 18338789022789657140
350125 39 18337678611152289653
3680242 22 18335139748292664818
5104073 3 18337955580059149419
59755656 215 18339925918725530862
7832392 63 18268709600926743094
9709674 26 18340211876751552846

> <PUBCHEM_SHAPE_MULTIPOLES>
467.53
9.45
3.41
0.77
1.19
0.32
-0.12
-1.15
-1.86
-0.44
0.34
-0.27
-0.04
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1055.945

> <PUBCHEM_SHAPE_VOLUME>
245.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
