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Showing structure for CHEM018519: Relcovaptan
60196272 -OEChem-10091913293D 68 72 0 1 0 0 0 0 0999 V2000 -2.8926 0.4518 2.7984 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 5.2326 0.8450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -0.9146 -2.1497 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 0.7697 2.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 -0.1863 -1.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 -0.3317 -3.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 -2.0703 -2.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 -2.6753 -2.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7186 -0.3301 0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1582 -2.3220 1.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 0.3013 -1.3379 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.4544 -1.6500 0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8117 -2.5348 -1.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 -0.1052 -0.1795 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6876 1.1546 0.7384 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4848 1.9835 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 -0.6389 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8977 -1.7544 0.1837 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0276 1.4654 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -2.6268 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -2.6674 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8421 -3.5606 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0144 1.9065 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 3.1440 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 2.1191 -1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4469 -2.3699 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3641 -1.3319 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 1.6444 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 2.8765 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 3.7907 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 3.2847 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 2.3522 1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3719 3.5843 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 -0.6621 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0828 -2.3314 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4106 3.3222 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 -0.9915 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 -2.6608 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -1.9909 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9269 0.6776 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 -3.3543 2.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -0.8798 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3477 -0.7658 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 -2.1070 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 -3.1496 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0005 -3.2579 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0739 -2.0864 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -4.0005 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 -4.3780 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 3.5408 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 1.8001 -2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 0.5029 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 3.0975 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 3.8040 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0703 2.1590 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 4.3349 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 0.0753 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -2.8840 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2971 -2.9391 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3856 -2.2517 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3441 3.8721 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 -3.4504 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 1.1003 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 1.5000 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9392 0.2571 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6314 -3.4858 3.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 -4.3126 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -3.0691 3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 30 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 4 15 1 0 0 0 0 4 52 1 0 0 0 0 5 17 2 0 0 0 0 8 26 2 0 0 0 0 9 37 1 0 0 0 0 9 40 1 0 0 0 0 10 39 1 0 0 0 0 10 41 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 26 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 18 43 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 24 30 2 0 0 0 0 24 50 1 0 0 0 0 25 31 2 0 0 0 0 25 51 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 54 1 0 0 0 0 32 36 1 0 0 0 0 32 55 1 0 0 0 0 33 36 2 0 0 0 0 33 56 1 0 0 0 0 34 37 1 0 0 0 0 34 57 1 0 0 0 0 35 38 2 0 0 0 0 35 58 1 0 0 0 0 36 61 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 60196272 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 13 6 37 24 18 17 35 7 23 39 30 21 32 31 26 27 22 12 16 3 9 36 14 38 19 34 29 5 11 28 10 15 33 25 8 20 4 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 52 1 -0.18 10 -0.36 11 -0.69 12 -0.66 13 -0.8 14 0.42 15 0.57 16 -0.14 17 0.57 18 0.36 19 0.2 2 -0.18 20 0.3 23 -0.14 24 -0.15 25 -0.15 26 0.57 27 -0.01 28 0.18 29 -0.15 3 1.45 30 0.18 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 0.08 4 -0.68 40 0.28 41 0.28 5 -0.57 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.65 60 0.37 61 0.15 62 0.15 7 -0.65 8 -0.57 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 10 acceptor 1 13 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 11 14 15 16 19 rings 5 12 18 20 21 22 rings 6 16 19 24 25 30 31 rings 6 23 28 29 32 33 36 rings 6 27 34 35 37 38 39 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 3 > <PUBCHEM_CONFORMER_ID> 039685B000000002 > <PUBCHEM_MMFF94_ENERGY> 153.9166 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.16 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18127421265925089165 10675989 125 17693367150306163573 10930396 42 17759488142411497400 1100329 8 18338241448951349273 12107698 1 18342452690001770222 12156800 1 17392431651381294555 12608794 3 18338815441951342131 12633257 1 18192706740336045626 12788726 201 18412546513829472711 13140716 1 18271257096148640936 13583140 156 18189642512629260721 140371 6 17985567562540721628 14068700 675 18268408270063411839 14955137 171 18059034829722971476 15219462 58 17970367003259440073 15815584 197 17762911261062987535 17980427 23 18058718122533536764 19315092 285 18194394730897356319 20600515 1 18127126368848933472 21033648 29 17203038600317637042 21421861 104 18197518387533268523 21703447 108 18268145546860888808 23559900 14 17750790150083480758 392239 28 18334859459354746658 4066623 53 18267564949751537869 460360 51 18262534653404264661 469060 322 17771873178736600454 6004065 56 18197772199006278077 > <PUBCHEM_SHAPE_MULTIPOLES> 795.32 10.64 6 2.4 3.76 3.84 -0.03 -5.56 2.33 -0.6 1.91 0.52 -1.41 -2.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 1717.277 > <PUBCHEM_SHAPE_VOLUME> 440.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018519: Relcovaptan
