PC-Compounds ::= { { id { id cid 55942555 }, 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 }, element { s, s, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 28, 29, 30, 30, 31, 32, 32, 33, 33, 33 }, aid2 { 4, 5, 9, 17, 18, 28, 16, 26, 32, 29, 32, 25, 33, 12, 36, 16, 18, 43, 18, 21, 13, 16, 34, 14, 15, 35, 37, 38, 39, 40, 41, 42, 19, 20, 23, 44, 24, 45, 22, 28, 27, 30, 25, 46, 25, 47, 27, 29, 48, 49, 31, 31, 50, 51, 52, 53, 54, 55, 56 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 16, below 34, parity clockwise, 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 }, conformers { { x { { -47946, 10, -4 }, { 398, 10, -3 }, { -17415, 10, -4 }, { -55034, 10, -4 }, { -53495, 10, -4 }, { 68324, 10, -4 }, { 67268, 10, -4 }, { 5973, 10, -4 }, { -44345, 10, -4 }, { -15249, 10, -4 }, { 7867, 10, -4 }, { -37075, 10, -4 }, { -40897, 10, -4 }, { -36718, 10, -4 }, { -55773, 10, -4 }, { -22157, 10, -4 }, { -3183, 10, -3 }, { -1366, 10, -4 }, { -26077, 10, -4 }, { -24881, 10, -4 }, { 20116, 10, -4 }, { 3214, 10, -3 }, { -13374, 10, -4 }, { -12177, 10, -4 }, { -6423, 10, -4 }, { 5564, 10, -3 }, { 44348, 10, -4 }, { 20012, 10, -4 }, { 55037, 10, -4 }, { 31525, 10, -4 }, { 43111, 10, -4 }, { 75637, 10, -4 }, { 11255, 10, -4 }, { -39915, 10, -4 }, { -35276, 10, -4 }, { -43203, 10, -4 }, { -39346, 10, -4 }, { -2591, 10, -3 }, { -41734, 10, -4 }, { -57799, 10, -4 }, { -58852, 10, -4 }, { -6204, 10, -3 }, { -20449, 10, -4 }, { -31334, 10, -4 }, { -29136, 10, -4 }, { -9509, 10, -4 }, { -6799, 10, -4 }, { 45245, 10, -4 }, { 28121, 10, -4 }, { 22059, 10, -4 }, { 42682, 10, -4 }, { 80728, 10, -4 }, { 83185, 10, -4 }, { 21202, 10, -4 }, { 12586, 10, -4 }, { 5224, 10, -4 } }, y { { -10078, 10, -4 }, { 14244, 10, -4 }, { 9577, 10, -4 }, { -9812, 10, -4 }, { -17248, 10, -4 }, { 11276, 10, -4 }, { -3005, 10, -4 }, { -32417, 10, -4 }, { 5824, 10, -4 }, { 13608, 10, -4 }, { 8936, 10, -4 }, { 14848, 10, -4 }, { 29628, 10, -4 }, { 34441, 10, -4 }, { 3253, 10, -3 }, { 12354, 10, -4 }, { -16727, 10, -4 }, { 11973, 10, -4 }, { -15742, 10, -4 }, { -22985, 10, -4 }, { 8335, 10, -4 }, { 5198, 10, -4 }, { -21014, 10, -4 }, { -28258, 10, -4 }, { -27272, 10, -4 }, { 7143, 10, -4 }, { 10444, 10, -4 }, { 10915, 10, -4 }, { -1012, 10, -4 }, { -3135, 10, -4 }, { -6319, 10, -4 }, { 4811, 10, -4 }, { -31063, 10, -4 }, { 12253, 10, -4 }, { 35638, 10, -4 }, { 7685, 10, -4 }, { 45007, 10, -4 }, { 33718, 10, -4 }, { 28886, 10, -4 }, { 43263, 10, -4 }, { 29271, 10, -4 }, { 27368, 10, -4 }, { 16017, 10, -4 }, { -10947, 10, -4 }, { -23795, 10, -4 }, { -19926, 10, -4 }, { -331, 10, -2 }, { 17036, 10, -4 }, { 1094, 10, -3 }, { -7305, 10, -4 }, { -12754, 10, -4 }, { 12492, 10, -4 }, { -1778, 10, -4 }, { -3564, 10, -3 }, { -20559, 10, -4 }, { -36537, 10, -4 } }, z { { 4804, 10, -4 }, { -28051, 10, -4 }, { 13303, 10, -4 }, { -7848, 10, -4 }, { 16124, 10, -4 }, { -2032, 10, -4 }, { 17351, 10, -4 }, { -5021, 10, -4 }, { 9595, 10, -4 }, { -9702, 10, -4 }, { -3052, 10, -4 }, { 393, 10, -4 }, { 2601, 10, -4 }, { 1653, 10, -3 }, { 338, 10, -4 }, { 2323, 10, -4 }, { 188, 10, -3 }, { -11904, 10, -4 }, { -10789, 10, -4 }, { 1223, 10, -3 }, { -9405, 10, -4 }, { -2239, 10, -4 }, { -13108, 10, -4 }, { 991, 10, -3 }, { -2759, 10, -4 }, { 66, 10, -3 }, { -6551, 10, -4 }, { -22953, 10, -4 }, { 11728, 10, -4 }, { 9068, 10, -4 }, { 16195, 10, -4 }, { 8587, 10, -4 }, { -18207, 10, -4 }, { -9883, 10, -4 }, { -4676, 10, -4 }, { 19632, 10, -4 }, { 17808, 10, -4 }, { 18044, 10, -4 }, { 24513, 10, -4 }, { 1133, 10, -4 }, { -9652, 10, -4 }, { 7684, 10, -4 }, { -18103, 10, -4 }, { -18999, 10, -4 }, { 2219, 10, -3 }, { -23183, 10, -4 }, { 18014, 10, -4 }, { -15121, 10, -4 }, { -30105, 10, -4 }, { 12442, 10, -4 }, { 24908, 10, -4 }, { 14522, 10, -4 }, { 4142, 10, -4 }, { -18188, 10, -4 }, { -2097, 10, -3 }, { -25529, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03559D9B00000001" }, { 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 { 722633, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66148, 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 { "10305334 12 17822007592963486955", "10939801 23 18190468362316259212", "11513181 2 18201439108776054799", "11578080 2 17773887402570937835", "12128747 34 17845666837404936510", "12422481 6 18261955124750623226", "12522641 33 17608065600374765589", "12633257 1 17845378923881806626", "12788726 201 18194426578406442661", "12838863 1 18264762332935563959", "13140716 1 17978523249650548599", "14068700 675 18197485428059682485", "14294032 229 18130787872151812315", "14466204 15 18343022194122693000", "14840074 17 17749107799162401830", "15439362 3 17832140529317310453", "16110190 28 18113617893913147428", "16112460 7 18187366588538083500", "16994733 274 16486414257890393577", "20511986 3 18113889468837747416", "20554085 129 18057310709475494753", "21033648 29 17560813095242036237", "23522609 53 17677920988391221892", "23559900 14 18057344798245444308", "3383291 50 18336548330041747683", "3411729 13 18124594185127676905", "469060 322 18198369371437715881", "513202 73 16879054253672209090", "5171179 24 17329146871585048797", "5265222 85 18270684298256585856", "7064713 232 18409165485250418288", "9981440 41 18410862053415379131" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63666, 10, -2 }, { 1508, 10, -2 }, { 379, 10, -2 }, { 196, 10, -2 }, { 1961, 10, -2 }, { 74, 10, -2 }, { 78, 10, -2 }, { -608, 10, -2 }, { -777, 10, -2 }, { -586, 10, -2 }, { 2, 10, -2 }, { 74, 10, -2 }, { -16, 10, -2 }, { -82, 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 { 135263, 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 { 3589, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 156, 94, 75, 173, 160, 189, 116, 76, 185, 129, 20, 68, 162, 108, 150, 36, 141, 144, 67, 97, 171, 125, 117, 139, 164, 135, 182, 172, 170, 180, 159, 89, 145, 42, 187, 177, 142, 56, 151, 96, 148, 184, 176, 181, 167, 120, 105, 54, 16, 127, 188, 143, 66, 102, 21, 90, 37, 138, 147, 19, 14, 137, 118, 128, 33, 158, 103, 178, 113, 98, 92, 51, 22, 174, 168, 109, 146, 152, 190, 74, 91, 112, 10, 28, 183, 35, 88, 114, 149, 34, 161, 126, 157, 32, 82, 186, 73, 53, 106, 85, 2, 71, 57, 18, 123, 119, 179, 44, 23, 107, 132, 111, 11, 15, 24, 62, 163, 155, 130, 39, 169, 72, 124, 58, 27, 31, 49, 99, 59, 29, 40, 5, 110, 52, 84, 48, 166, 131, 87, 70, 55, 50, 121, 26, 81, 60, 13, 47, 165, 122, 63, 140, 8, 17, 86, 101, 77, 79, 43, 93, 69, 30, 83, 134, 46, 3, 64, 100, 153, 136, 61, 78, 12, 25, 175, 41, 80, 95, 9, 104, 115, 38, 7, 154, 133, 6, 65, 45, 4 } } } } }, 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 { "40", "1 1.45", "10 -0.49", "11 -0.57", "12 0.42", "16 0.57", "17 -0.01", "18 0.44", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.17", "22 0.05", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 -0.11", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.56", "33 0.28", "36 0.42", "4 -0.65", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "6 -0.36", "7 -0.36", "8 -0.36", "9 -0.91" } }, { 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 { 96, 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 { "13", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 13 14 15 hydrophobe", "5 2 11 18 21 28 rings", "5 6 7 26 29 32 rings", "6 17 19 20 23 24 25 rings", "6 22 26 27 29 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }