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Showing structure for CHEM028684: Heterophyllin
14557105 -OEChem-09042106213D 69 72 0 0 0 0 0 0 0999 V2000 4.5437 1.0035 -0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 0.4299 -0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 -3.4622 -0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1747 -3.6285 -0.3657 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 0.5089 1.8486 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6632 1.8331 -3.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9791 2.6485 -0.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 0.5065 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 0.1141 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 0.6652 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6757 -1.2721 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 -0.1701 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 -1.5498 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -2.1076 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0509 -0.9958 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -1.8346 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 2.1518 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 1.0609 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 1.1040 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -1.7201 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 -2.4079 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 -0.3722 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 -2.6193 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 2.7461 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 0.4185 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9323 -2.9247 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 3.4241 1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 0.8283 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9982 0.7602 -1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1574 -2.6999 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 1.5085 -1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3206 1.5767 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 3.9922 2.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 3.6777 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8328 1.9169 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2367 -2.0800 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 -3.0308 2.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0568 -1.4069 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 -2.9018 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 2.6286 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 2.4158 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 2.1532 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6735 0.7979 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1479 0.6798 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0003 0.7544 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5844 0.8427 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4383 2.1970 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 -2.1994 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -3.5723 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 2.6065 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 -3.6856 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 -3.3946 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 0.4430 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8366 1.8942 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 3.7960 3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 5.0766 2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 3.5460 3.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 3.1446 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 3.3838 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 4.7480 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9184 -1.6542 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0076 -2.8280 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7139 -1.2632 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8860 -2.1230 3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 -3.4956 3.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4259 -3.7292 2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 0.0316 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 1.4664 -3.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1869 2.7910 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 67 1 0 0 0 0 6 31 1 0 0 0 0 6 68 1 0 0 0 0 7 35 1 0 0 0 0 7 69 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 24 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 26 52 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 28 32 2 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 31 35 2 0 0 0 0 32 35 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14557105 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 34 35 23 2 16 33 29 21 20 27 5 8 19 26 10 7 24 28 32 9 3 12 4 6 31 30 14 18 22 13 11 15 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.36 10 -0.14 11 0.03 12 0.08 13 0.09 14 0.08 15 -0.29 16 -0.18 17 0.28 2 -0.16 20 -0.12 21 0.47 22 0.05 23 0.28 24 -0.29 25 0.03 26 -0.29 27 -0.28 28 0.08 29 -0.15 3 -0.53 30 -0.28 31 0.08 32 -0.15 33 0.14 34 0.14 35 0.08 36 0.14 37 0.14 38 0.15 39 0.15 4 -0.57 5 -0.53 50 0.15 51 0.45 52 0.15 53 0.15 54 0.15 6 -0.53 67 0.45 68 0.45 69 0.45 7 -0.53 8 0.42 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 3 27 33 34 hydrophobe 3 30 36 37 hydrophobe 3 8 18 19 hydrophobe 6 1 8 9 11 15 16 rings 6 2 12 13 20 21 22 rings 6 25 28 29 31 32 35 rings 6 9 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <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> 134 > <PUBCHEM_CONFORMER_ID> 00DE1FB100000001 > <PUBCHEM_MMFF94_ENERGY> 106.4775 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.108 > <PUBCHEM_SHAPE_FINGERPRINT> 10290309 65 18410862057842604750 10675989 125 17472130679576648421 10906281 52 18129389215139084780 11513181 2 17413874224019514638 11646440 116 18202009875801179456 12422481 6 18117583880110846835 12788726 201 17985258582772289024 13140716 1 18338803290982932882 13583140 156 18341049704980845567 13911987 19 18411702054502348412 14394314 77 18130509621867957848 14725015 67 18116998995158941675 14790565 3 18197784306318326576 14955137 171 18200046143586218026 15351339 4 17907845220609930049 21033648 144 18262795168813977551 21033648 29 18270949237361112106 21236236 1 18407760352472039383 23559900 14 18271511078886299880 350125 39 18337678632089004127 4058900 60 17900536783994346557 4073 2 18186524297484024050 508706 21 18186794799335849007 5104073 3 18334289864923778018 5171179 24 18127963316578210465 563151 248 14634877405173026456 6009941 240 18259980462307636808 6086070 43 18059843000190352135 > <PUBCHEM_SHAPE_MULTIPOLES> 720.36 13.93 4.9 1.94 9.82 0.75 0.48 0.12 -1.46 -2.76 2.34 -2.69 1.23 3.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 1570.287 > <PUBCHEM_SHAPE_VOLUME> 393.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028684: Heterophyllin
