PC-Compounds ::= { { id { id cid 67625267 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { cl, cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 28, 32, 8, 15, 9, 47, 17, 11, 12, 17, 16, 22, 23, 9, 11, 13, 10, 14, 12, 39, 40, 41, 42, 43, 44, 18, 19, 20, 21, 16, 45, 46, 48, 49, 27, 28, 50, 29, 51, 30, 52, 31, 53, 24, 54, 55, 25, 56, 57, 26, 58, 59, 26, 60, 61, 62, 63, 34, 35, 32, 32, 64, 33, 65, 33, 66, 67, 36, 68, 37, 69, 38, 70, 38, 71, 72 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 11, below 13, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 8, bottom 10, below 14, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 34575, 10, -4 }, { 15393, 10, -4 }, { 11526, 10, -4 }, { -7937, 10, -4 }, { -25054, 10, -4 }, { -2344, 10, -3 }, { 39506, 10, -4 }, { -505, 10, -4 }, { -7332, 10, -4 }, { -2214, 10, -3 }, { -923, 10, -3 }, { -29875, 10, -4 }, { 3681, 10, -4 }, { 594, 10, -4 }, { 17941, 10, -4 }, { 3252, 10, -3 }, { -3024, 10, -3 }, { 15736, 10, -4 }, { -4588, 10, -4 }, { -2807, 10, -4 }, { 11201, 10, -4 }, { 42862, 10, -4 }, { 5153, 10, -3 }, { 49741, 10, -4 }, { 58693, 10, -4 }, { 62129, 10, -4 }, { -44835, 10, -4 }, { 19524, 10, -4 }, { -801, 10, -4 }, { 44, 10, -2 }, { 18408, 10, -4 }, { 11256, 10, -4 }, { 15007, 10, -4 }, { -50576, 10, -4 }, { -52972, 10, -4 }, { -64454, 10, -4 }, { -66849, 10, -4 }, { -7259, 10, -3 }, { -22942, 10, -4 }, { -27136, 10, -4 }, { -5473, 10, -4 }, { -8872, 10, -4 }, { -40139, 10, -4 }, { -30445, 10, -4 }, { 13364, 10, -4 }, { 17154, 10, -4 }, { -11907, 10, -4 }, { 37436, 10, -4 }, { 32614, 10, -4 }, { 22304, 10, -4 }, { -14126, 10, -4 }, { -10863, 10, -4 }, { 14121, 10, -4 }, { 49397, 10, -4 }, { 339, 10, -2 }, { 48758, 10, -4 }, { 5843, 10, -3 }, { 42716, 10, -4 }, { 52555, 10, -4 }, { 67847, 10, -4 }, { 52298, 10, -4 }, { 69843, 10, -4 }, { 66293, 10, -4 }, { -7387, 10, -4 }, { 1787, 10, -4 }, { 26687, 10, -4 }, { 20632, 10, -4 }, { -44323, 10, -4 }, { -48602, 10, -4 }, { -68923, 10, -4 }, { -73186, 10, -4 }, { -83396, 10, -4 } }, y { { 211, 10, -2 }, { 10612, 10, -4 }, { 133, 10, -4 }, { 13421, 10, -4 }, { -2819, 10, -3 }, { -7944, 10, -4 }, { -23277, 10, -4 }, { 3004, 10, -4 }, { 1568, 10, -3 }, { 16601, 10, -4 }, { -9688, 10, -4 }, { 3789, 10, -4 }, { 5021, 10, -4 }, { 28626, 10, -4 }, { -11577, 10, -4 }, { -11284, 10, -4 }, { -18264, 10, -4 }, { 11356, 10, -4 }, { 506, 10, -4 }, { 37145, 10, -4 }, { 31873, 10, -4 }, { -22103, 10, -4 }, { -25661, 10, -4 }, { -34771, 10, -4 }, { -38448, 10, -4 }, { -38071, 10, -4 }, { -17306, 10, -4 }, { 13177, 10, -4 }, { 2327, 10, -4 }, { 4891, 10, -3 }, { 43637, 10, -4 }, { 8662, 10, -4 }, { 52156, 10, -4 }, { -10958, 10, -4 }, { -22758, 10, -4 }, { -10062, 10, -4 }, { -21862, 10, -4 }, { -15514, 10, -4 }, { 1839, 10, -3 }, { 24946, 10, -4 }, { -1825, 10, -3 }, { -12791, 10, -4 }, { 4963, 10, -4 }, { 2025, 10, -4 }, { -2029, 10, -3 }, { -13144, 10, -4 }, { 21281, 10, -4 }, { -207, 10, -3 }, { -10744, 10, -4 }, { 14912, 10, -4 }, { -4248, 10, -4 }, { 34949, 10, -4 }, { 25365, 10, -4 }, { -13455, 10, -4 }, { -20648, 10, -4 }, { -26803, 10, -4 }, { -17145, 10, -4 }, { -43193, 10, -4 }, { -33475, 10, -4 }, { -39762, 10, -4 }, { -47128, 10, -4 }, { -30479, 10, -4 }, { -47702, 10, -4 }, { -1207, 10, -4 }, { 55522, 10, -4 }, { 46152, 10, -4 }, { 61306, 10, -4 }, { -6671, 10, -4 }, { -27723, 10, -4 }, { -5116, 10, -4 }, { -26106, 10, -4 }, { -14816, 10, -4 } }, z { { -26374, 10, -4 }, { -5024, 10, -3 }, { 15168, 10, -4 }, { 28366, 10, -4 }, { -4908, 10, -4 }, { 6768, 10, -4 }, { 10031, 10, -4 }, { 7696, 10, -4 }, { 1409, 10, -3 }, { 9628, 10, -4 }, { 979, 10, -3 }, { 1275, 10, -3 }, { -6966, 10, -4 }, { 11829, 10, -4 }, { 10345, 10, -4 }, { 14645, 10, -4 }, { 181, 10, -4 }, { -998, 10, -3 }, { -17253, 10, -4 }, { 132, 10, -3 }, { 20285, 10, -4 }, { -4229, 10, -4 }, { 18138, 10, -4 }, { -9338, 10, -4 }, { 13761, 10, -4 }, { -1086, 10, -4 }, { -956, 10, -4 }, { -2328, 10, -3 }, { -30553, 10, -4 }, { -733, 10, -4 }, { 18233, 10, -4 }, { -33567, 10, -4 }, { 7723, 10, -4 }, { -1197, 10, -3 }, { 8974, 10, -4 }, { -13055, 10, -4 }, { 7891, 10, -4 }, { -3124, 10, -4 }, { -115, 10, -3 }, { 14715, 10, -4 }, { 4076, 10, -4 }, { 2033, 10, -3 }, { 9205, 10, -4 }, { 23553, 10, -4 }, { 15209, 10, -4 }, { -417, 10, -4 }, { 32503, 10, -4 }, { 11254, 10, -4 }, { 2562, 10, -3 }, { -2085, 10, -4 }, { -15575, 10, -4 }, { -5595, 10, -4 }, { 28479, 10, -4 }, { -5997, 10, -4 }, { -10341, 10, -4 }, { 28689, 10, -4 }, { 17474, 10, -4 }, { -892, 10, -3 }, { -1985, 10, -3 }, { 1964, 10, -3 }, { 15814, 10, -4 }, { -2867, 10, -4 }, { -4233, 10, -4 }, { -38449, 10, -4 }, { -8944, 10, -4 }, { 24796, 10, -4 }, { 6112, 10, -4 }, { -1976, 10, -3 }, { 176, 10, -2 }, { -21629, 10, -4 }, { 15624, 10, -4 }, { -3966, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0407E13300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 120185, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50755, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10721379 63 18197787797857512065", "11115154 58 18334858282275289953", "11578080 2 18115568448541587245", "11763715 3 18266200352267550400", "12166972 35 18187085044420045783", "12633046 712 17971499479330997099", "131258 43 18341065038594354182", "13636023 20 17385996274127092294", "13782708 43 18190178070241896579", "14068700 675 18262238803108886238", "15198563 99 18268424625108451381", "15219462 58 18118704333535200713", "15876981 60 18265906748287579428", "17980427 26 17836916064160341052", "18365409 1 17904763280863886517", "19315092 285 18261402126642349454", "20600515 1 17845100558282571041", "2132832 1 18262247620655483774", "21716022 299 18261406567243024228", "23559900 14 17749666402836312107", "24771750 20 17756993672228912296", "25222932 49 17552073322558692255", "32027 91 18338792412310690443", "3380486 77 18130232648327650587", "376196 1 15144359443806961645", "497634 4 17973165029178412474", "5081480 168 17385709318904780535", "6669772 16 17909551997024870505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75819, 10, -2 }, { 1272, 10, -2 }, { 622, 10, -2 }, { 342, 10, -2 }, { 1348, 10, -2 }, { 523, 10, -2 }, { 459, 10, -2 }, { -2247, 10, -2 }, { -65, 10, -2 }, { -815, 10, -2 }, { -303, 10, -2 }, { -286, 10, -2 }, { 223, 10, -2 }, { -187, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 161714, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4196, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 57, 33, 77, 17, 66, 93, 83, 59, 88, 29, 56, 72, 42, 85, 11, 38, 20, 73, 78, 79, 87, 84, 80, 41, 63, 15, 23, 2, 82, 89, 81, 25, 67, 55, 27, 30, 92, 40, 70, 76, 39, 48, 90, 3, 64, 19, 71, 91, 52, 44, 7, 86, 43, 60, 18, 69, 21, 26, 51, 61, 32, 74, 58, 53, 54, 37, 6, 68, 75, 46, 28, 4, 65, 47, 9, 62, 12, 50, 24, 13, 14, 5, 36, 35, 31, 22, 10, 49, 8, 45, 16, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "48", "1 -0.18", "11 0.3", "12 0.3", "13 -0.14", "14 -0.14", "15 0.28", "16 0.27", "17 0.54", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.27", "23 0.27", "27 0.09", "28 0.18", "29 -0.15", "3 -0.56", "30 -0.15", "31 -0.15", "32 0.18", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.68", "47 0.4", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.66", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.81", "70 0.15", "71 0.15", "72 0.15", "8 0.42", "9 0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 104, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 cation", "6 13 18 19 28 29 32 rings", "6 14 20 21 30 31 33 rings", "6 27 34 35 36 37 38 rings", "6 6 8 9 10 11 12 rings", "6 7 22 23 24 25 26 rings" } } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }