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Showing structure for CHEM024216: (E,E)-Lansamide I
11357517 -OEChem-09042102423D 37 38 0 0 0 0 0 0 0999 V2000 -0.5237 -1.6588 -1.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 -1.8784 0.3648 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 0.1628 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 0.0669 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 -2.2099 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -1.2884 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 -1.6153 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -0.3916 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -1.2457 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6864 0.7300 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 0.9332 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -1.8157 1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 -0.6737 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 1.2295 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 2.1041 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 2.3072 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 2.8926 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -0.2401 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8932 1.6631 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 0.9282 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 -3.2670 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5463 -1.6027 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.0325 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 -1.6705 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0449 0.1265 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 0.4897 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 -2.6212 2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0621 -1.9334 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 -0.8513 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 -1.6000 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 1.8136 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 2.5600 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4115 2.9212 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 3.9624 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6122 -0.8147 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3196 2.5729 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 1.2652 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 13 2 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 16 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 19 2 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11357517 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 18 16 9 24 10 14 17 15 2 13 1 21 20 23 27 26 12 22 11 19 8 25 5 4 7 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.57 10 -0.15 11 -0.15 12 0.3 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.47 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.03 5 -0.04 6 -0.18 7 0.62 8 -0.18 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 6 3 10 11 15 16 17 rings 6 4 13 14 18 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> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00AD4D4D00000003 > <PUBCHEM_MMFF94_ENERGY> 85.3563 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 105312 117 17275103946739470590 10670039 82 18338532918775751332 10937287 8 17840031745639161713 11552529 35 17606405616562150138 12107183 9 18046334233323832754 12596602 18 17240765137393773536 12633257 1 18333736809915571388 12670546 56 18187356653919804298 13103583 49 13407369399835380189 13544653 18 8430300342827686262 13583140 156 17022899017094790649 14142880 1 18336268955846752597 14251751 93 18334851697457415841 14251757 17 17704063023659156944 14251758 9 18339638941895778606 14251764 30 12174466267382680333 14251764 38 18341334405435699852 14251764 75 17769385924505366561 14466204 15 18411972573344462968 15163728 17 17916882226214278014 15209294 21 18186516596802594334 21054139 6 10447926175295028684 21315764 268 18341040917541412176 21401589 2 18340778044125752001 21623110 236 18264495159846287157 22956985 138 16387056206018919819 23402539 116 18339356500351421295 235170 7 15267339600409599380 27216 239 18335710399449534105 3268164 11 17775279512607964567 341906 21 18343013407120564248 392239 28 17969804023721179059 445580 125 18339928100115060834 46194498 28 13540451036182147377 469060 322 18265071274190514763 5104073 3 18260539066097105008 7064713 232 18339086994731087812 7288768 16 18196392350451340657 79837 15 18114749329743587954 90127 26 18338810008812229130 9981440 41 18410293597086992179 > <PUBCHEM_SHAPE_MULTIPOLES> 400.74 11.29 2.87 1.37 13.91 0.72 0.15 5.81 2.16 -3.08 0.08 -0.52 -0.12 -0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 849.937 > <PUBCHEM_SHAPE_VOLUME> 223.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024216: (E,E)-Lansamide I
