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Showing structure for CHEM042548: hexadimethrine
20640852 -OEChem-10101914353D 53 52 0 0 0 0 0 0 0999 V2000 3.0855 -1.1087 -0.0199 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.5106 0.4077 -0.0015 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9557 -0.1545 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3623 -0.5147 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 -0.9198 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 0.0303 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 -0.7351 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 -1.4502 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 -2.4166 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 -0.5530 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 0.2119 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 0.8012 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9736 1.4090 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4813 1.2198 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4409 1.3922 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8572 -0.3263 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 2.7067 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 0.6005 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 0.3413 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1696 -1.2457 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1771 -0.3686 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 -1.6154 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 -1.4893 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 0.7451 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 0.6112 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9237 -1.4662 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 -1.2974 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -0.5370 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 -1.9846 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 -2.0960 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0187 -2.9957 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 -2.1769 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -3.0084 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 -1.1089 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4957 -1.2609 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 0.7407 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 0.9467 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 0.6702 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 1.5360 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8007 0.7000 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8698 1.6025 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4278 1.7640 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6642 1.9447 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3747 0.5254 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 2.1074 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3871 1.9416 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3016 0.8209 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6643 0.4111 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9193 -1.0071 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8886 -0.8842 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 3.4503 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4690 2.5407 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2486 3.1246 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 M CHG 2 1 1 2 1 M END > <PUBCHEM_COMPOUND_CID> 20640852 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 79 20 39 87 31 54 72 89 52 91 95 9 70 77 44 47 50 32 97 53 83 58 17 90 88 21 85 41 64 43 18 19 62 69 76 56 49 27 67 59 37 38 11 55 3 26 5 34 42 84 35 51 15 25 78 22 92 24 81 7 45 68 2 60 75 46 12 30 13 16 65 8 74 86 63 33 66 14 28 29 6 93 57 94 61 4 96 36 73 40 48 23 71 80 82 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -1.01 10 0.5 14 0.5 15 0.5 16 0.5 2 -1.01 3 0.5 4 0.5 8 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 17 hydrophobe 1 2 cation 4 5 6 7 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 1 > <PUBCHEM_CONFORMER_ID> 013AF45400000001 > <PUBCHEM_MMFF94_ENERGY> 49.7847 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17676769854965263440 10912923 1 18202279161502727763 117890 112 18334294262168019509 12166972 35 8574710208647235318 12596602 18 18411139108959867435 13073987 5 18114462263129900499 13167372 99 18339923723438177224 13533116 47 15267065787638675735 13955234 65 18188206490799373962 14251718 22 18343018900373270355 14251732 16 18409167748909186491 14251764 18 18060701698182863217 14461889 52 18114747139098744195 14528608 73 17632855347645700672 15048467 5 18412825811051652720 15475509 35 15647595767881505080 155225 6 17753339965669400308 16079462 125 17967802843401410005 17834072 33 17774999102877938987 17844677 252 18263647277551449229 20281389 69 18187080646241217613 20526848 3 18339083800045422660 20621476 66 17773887407093018521 20645477 70 18059860498077533598 21150785 3 18131344241956315047 220451 1 15769775745769180095 22896161 15 18411418458160030439 2297311 6 14189578542261834907 23035841 295 11887955458659681805 23081809 10 17274820212720900279 23402655 69 18060416919548386574 23559900 14 11383819485403059159 239999 70 18271529693812865046 270888 7 18266177421912391156 28498 318 9655306925469140457 2916195 48 18040712563277369345 29717793 49 17346606231808309782 300161 21 18260544524415228363 3472631 163 18271248339189710116 34797466 226 18273502264526728239 4073 2 18261396692923819963 42788 4 18411418384802584643 4340502 62 17313103051331514242 5104073 3 17604707738474563673 542803 24 17775283842198625739 543368 44 18342458162407218809 59682541 52 17203065027868497772 6025842 7 17988928843128531894 621550 34 18040990709886729502 6438161 24 12031797933582269188 90127 26 18268162980116916227 > <PUBCHEM_SHAPE_MULTIPOLES> 339.89 19.33 2.09 1 11.11 0.39 0.13 10.97 -0.18 -3.88 0.02 0.29 -0.01 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 616.532 > <PUBCHEM_SHAPE_VOLUME> 221.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042548: hexadimethrine
