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Showing structure for CHEM061170: MAM2201 N-(5-chloropentyl) analog
91864523 -OEChem-09192620443D 52 55 0 0 0 0 0 0 0999 V2000 0.0172 5.2127 0.0719 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 -2.8400 1.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 -0.0820 -1.1981 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 0.9207 -2.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 -0.8911 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 2.2275 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 -1.7079 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 -1.3606 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -0.3584 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 2.8574 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4553 -1.9411 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 4.1597 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 -0.9618 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 -1.4834 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 -2.6417 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 -0.4355 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 -0.0460 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 -1.8954 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 -2.7235 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 -2.1379 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 -0.7159 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 4.7876 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4902 -1.7549 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 0.2344 1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 1.0018 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 -0.3545 -1.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.2733 2.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9117 1.6564 1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 0.4853 -2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 1.1211 -2.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 2.0416 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 2.9350 -2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 0.1837 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 2.1686 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 3.0391 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 4.8783 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 3.9612 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0836 -0.3226 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 -3.2987 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0049 -1.9760 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5046 -3.4418 2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 -2.9495 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 4.1013 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 5.7052 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 -2.2779 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -0.0331 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3866 1.3354 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3412 -0.4941 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 -0.9805 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5145 0.6837 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 1.7836 3.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 2.4655 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 12 22 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 24 2 0 0 0 0 17 21 1 0 0 0 0 17 25 2 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91864523 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 82 122 116 156 131 150 171 43 148 110 141 15 37 83 23 147 66 80 100 89 145 154 51 168 151 12 153 61 162 35 114 176 73 67 91 104 164 40 138 60 98 115 178 146 128 107 106 166 180 105 158 132 160 55 112 62 41 39 81 149 94 157 27 174 53 24 65 136 103 126 49 179 87 96 117 47 28 111 14 93 175 90 92 108 163 101 86 72 57 135 13 127 133 17 99 31 75 46 71 74 173 56 68 137 20 63 54 84 124 161 77 125 97 120 139 85 152 38 33 9 167 165 11 50 69 70 32 19 134 7 30 95 88 26 102 121 5 76 52 4 79 25 113 64 144 118 3 58 45 8 78 36 48 119 123 22 155 142 177 182 16 130 44 109 181 42 129 10 140 6 59 21 170 169 172 143 18 34 159 2 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.29 11 0.57 13 -0.15 14 0.09 15 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 0.29 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 3 0.05 33 0.15 38 0.15 39 0.15 4 0.26 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 5 -0.15 51 0.15 52 0.15 8 -0.09 9 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 cation 5 3 5 7 8 9 rings 6 14 16 17 20 21 23 rings 6 16 17 24 25 27 28 rings 6 5 7 13 15 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 0579BDCB00000001 > <PUBCHEM_MMFF94_ENERGY> 69.8522 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.566 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18121208793790576481 10498660 4 18335411323095665693 10670039 82 18113621188089870830 10764073 3 16545189601014286098 11595378 159 17313653945074520574 12156800 1 16911212837975229905 12236239 1 15410626895174738782 12596602 18 16153988066460750846 12788726 201 18259706692296611491 13726171 33 18114188548875173380 13782708 43 18411990182347412382 14081887 123 18186792595986373779 14363568 33 17905613555043622673 15131766 46 16843873381470313601 161222 619 17978773929311034641 19319366 153 17187287868279115881 20465049 17 17192919588322022565 20511986 3 15286466812092442503 21033648 144 17774427421720358830 21033648 29 18342448270591049466 21033650 10 18045253503762329782 21133410 62 17621619215195221185 221357 26 18202563947492768894 22182313 1 18130781261938213512 22440779 20 17180875718393063459 23536364 44 17772207327439499566 23557571 272 18334016103006561407 23559900 14 17968090880862081414 23845131 108 17685219370640598297 460360 51 18194964046081624186 46194498 28 18270694168212446790 469060 322 17822021904068439745 508706 21 18269830922240322656 5252454 2 17900545579480434557 57527585 21 18270379677073760277 6004065 56 18194675107005900647 6287921 2 17768528648530859097 7399639 24 18271801380184321126 7808743 9 18041283153898502612 > <PUBCHEM_SHAPE_MULTIPOLES> 567.25 9.75 5.47 1.9 3.95 9.66 -0.01 -3.32 -1.17 -5.08 1.28 1.01 0 3.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 1231.861 > <PUBCHEM_SHAPE_VOLUME> 313.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061170: MAM2201 N-(5-chloropentyl) analog
