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Showing structure for CHEM061424: 5-Methoxy EPT
74405226 -OEChem-09202600193D 43 44 0 1 0 0 0 0 0999 V2000 -3.0011 -2.7657 0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 0.4366 0.2208 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.3715 2.5517 -0.5579 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 0.7836 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 0.9673 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5112 1.3478 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 -0.9749 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 0.4831 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 0.7277 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 -1.2096 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 1.2633 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 2.6126 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -0.8926 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 2.2024 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 0.7344 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6528 -2.6666 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 -1.4357 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0431 -0.6328 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 -3.5328 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 0.0352 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 1.7355 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 0.0544 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 1.7375 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -1.2942 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1273 -1.6256 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 0.1278 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9094 0.4935 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 -0.5818 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 -0.9429 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 3.5511 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 3.3382 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 -1.4693 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 2.8448 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 2.4681 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 2.4492 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8632 1.3587 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6560 -3.3224 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 -2.9761 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 -2.8141 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -1.0695 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 -3.5482 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 -3.2006 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 -4.5655 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 5 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 8 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 74405226 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 90 79 91 60 98 88 55 67 74 30 105 66 101 64 71 50 127 102 3 133 23 61 129 114 132 113 59 31 14 104 87 93 65 121 8 28 36 97 69 123 108 83 122 19 78 58 117 89 15 115 77 128 13 94 34 62 130 20 35 16 47 21 56 39 75 84 126 112 103 85 45 80 118 11 125 82 52 53 38 119 12 41 68 99 72 18 44 27 86 92 17 26 48 40 106 96 24 4 9 81 63 54 100 120 25 42 29 76 110 43 95 124 2 51 46 111 73 49 116 32 22 6 131 70 7 57 37 10 109 107 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.36 11 -0.15 12 -0.3 13 -0.15 15 -0.15 17 0.08 18 -0.15 19 0.28 2 -0.81 3 0.03 30 0.15 31 0.27 32 0.15 36 0.15 4 0.27 40 0.15 5 0.18 6 -0.18 7 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 16 hydrophobe 1 2 cation 1 3 cation 1 3 donor 5 3 6 8 11 12 rings 6 8 11 13 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 046F556A00000001 > <PUBCHEM_MMFF94_ENERGY> 35.8816 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.612 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18057870519396131968 11370993 144 18131638863147709633 11552529 35 17559393758742473863 12553582 1 18046918357149505111 12596602 18 14548154525423610886 12633257 1 17987250953285926106 13402501 40 18269846324067165814 13533116 47 18131633382996065499 13544592 145 18340769239110290218 13911882 115 18269840964369291162 14081887 123 18336530716221896712 14866123 147 17264419738812461592 17804303 29 18338804420210490212 17913733 40 17560223860895151586 1813 80 17312821619140757677 20681651 13 16486396819568459366 20693207 138 18341618079646669436 21065199 12 18271802458184020480 21650355 55 18263352741674377217 22943178 12 18341603803112307504 23557571 272 18336260249420367432 23559900 14 18410013226154038860 23598288 3 15431433907010127252 2838139 119 15768931226508530625 49207404 50 18201428242571462224 56633871 153 18266760132768054115 574716 61 16806758189864848182 58807428 26 18263932051447925033 602551 16 18334574616759607210 6049 1 18341889659013870740 6433294 58 18265617572551168550 6823239 73 18412547613641157378 9709674 26 18412538829842290694 > <PUBCHEM_SHAPE_MULTIPOLES> 375.18 9.41 3.55 1.21 7.07 2.07 -0.22 3.3 -0.69 -0.53 -0.08 1.41 -0.29 3.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 774.957 > <PUBCHEM_SHAPE_VOLUME> 218.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061424: 5-Methoxy EPT
