PC-Compounds ::= { { id { id cid 45270722 }, 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 }, element { cl, cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 19, 20, 11, 18, 41, 9, 17, 30, 11, 16, 31, 8, 10, 11, 24, 9, 12, 13, 25, 26, 27, 14, 28, 15, 29, 15, 32, 33, 18, 34, 35, 19, 20, 36, 37, 21, 22, 23, 38, 23, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 11, below 24, 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 }, conformers { { x { { 7257, 10, -4 }, { 36986, 10, -4 }, { -37614, 10, -4 }, { -28352, 10, -4 }, { 11454, 10, -4 }, { -21673, 10, -4 }, { -15885, 10, -4 }, { -11465, 10, -4 }, { 1773, 10, -4 }, { -21007, 10, -4 }, { -26357, 10, -4 }, { -20895, 10, -4 }, { 5583, 10, -4 }, { -17085, 10, -4 }, { -3846, 10, -4 }, { -29692, 10, -4 }, { 23135, 10, -4 }, { -37457, 10, -4 }, { 22345, 10, -4 }, { 35502, 10, -4 }, { 33923, 10, -4 }, { 4708, 10, -3 }, { 4629, 10, -3 }, { -7599, 10, -4 }, { -23474, 10, -4 }, { -13411, 10, -4 }, { -30073, 10, -4 }, { -31276, 10, -4 }, { 15854, 10, -4 }, { 1138, 10, -3 }, { -12156, 10, -4 }, { -24429, 10, -4 }, { -88, 10, -3 }, { -3655, 10, -3 }, { -22745, 10, -4 }, { -43973, 10, -4 }, { -43558, 10, -4 }, { 33483, 10, -4 }, { 56797, 10, -4 }, { 55306, 10, -4 }, { -33664, 10, -4 } }, y { { 20617, 10, -4 }, { -20268, 10, -4 }, { -958, 10, -4 }, { 2509, 10, -3 }, { -684, 10, -3 }, { 1246, 10, -3 }, { -10491, 10, -4 }, { -13432, 10, -4 }, { -11544, 10, -4 }, { -23153, 10, -4 }, { 643, 10, -4 }, { -18087, 10, -4 }, { -14311, 10, -4 }, { -20853, 10, -4 }, { -18966, 10, -4 }, { 2444, 10, -3 }, { 839, 10, -4 }, { 24939, 10, -4 }, { 13692, 10, -4 }, { -4402, 10, -4 }, { 21307, 10, -4 }, { 3211, 10, -4 }, { 16065, 10, -4 }, { -6753, 10, -4 }, { -2108, 10, -3 }, { -31048, 10, -4 }, { -27113, 10, -4 }, { -1956, 10, -3 }, { -12975, 10, -4 }, { -12041, 10, -4 }, { 12903, 10, -4 }, { -24462, 10, -4 }, { -21129, 10, -4 }, { 2489, 10, -3 }, { 32881, 10, -4 }, { 16205, 10, -4 }, { 34012, 10, -4 }, { 3134, 10, -3 }, { -722, 10, -4 }, { 21992, 10, -4 }, { 25421, 10, -4 } }, z { { -7072, 10, -4 }, { 13537, 10, -4 }, { 18765, 10, -4 }, { -16375, 10, -4 }, { 4702, 10, -4 }, { 852, 10, -3 }, { 13746, 10, -4 }, { -475, 10, -4 }, { -444, 10, -3 }, { 20654, 10, -4 }, { 14094, 10, -4 }, { -9639, 10, -4 }, { -1757, 10, -3 }, { -22769, 10, -4 }, { -26736, 10, -4 }, { 7576, 10, -4 }, { 3089, 10, -4 }, { -5456, 10, -4 }, { -2269, 10, -4 }, { 6848, 10, -4 }, { -387, 10, -3 }, { 5249, 10, -4 }, { -111, 10, -4 }, { 19863, 10, -4 }, { 3113, 10, -3 }, { 20502, 10, -4 }, { 15946, 10, -4 }, { -6785, 10, -4 }, { -20868, 10, -4 }, { 13441, 10, -4 }, { 501, 10, -3 }, { -2991, 10, -3 }, { -36957, 10, -4 }, { 16096, 10, -4 }, { 8194, 10, -4 }, { -6513, 10, -4 }, { -5898, 10, -4 }, { -8031, 10, -4 }, { 8127, 10, -4 }, { -1356, 10, -4 }, { -24512, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2C6C200000001" }, { 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 { 723181, 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 { 45673, 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 { "10871710 139 17982455102556437412", "11045515 52 17836069444924030775", "11221954 11 18195821660814143209", "11552529 35 17679589110443578298", "12077114 3 18409170999782678769", "121448 382 16773212021397294471", "12363563 72 13696428975068255474", "12403814 3 18270689782723971603", "12422481 6 18270422554459704483", "12633257 1 18044945566764140560", "12788726 201 18127953390476922679", "12892183 10 17895204310890567218", "13583140 156 18260269620495465554", "14251751 93 18343307002294569292", "14251764 38 18194966245015293049", "14790565 3 17970643002944788580", "16752209 62 17203039811277102662", "17492 54 18197472139821622765", "18981168 100 17988099819280658205", "20261772 1 18342748450345623592", "21756936 100 18122356932906397320", "22907989 373 17417240073587811453", "23419403 2 17839778913382155543", "23598288 3 18340769329283536966", "238 59 17700141997785786685", "35225 105 14563905025006514061", "445580 2 17681267763702775462", "6438718 38 18342170089901805924", "81228 2 16556499572090046198", "9862522 239 18343586247830039869" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45537, 10, -2 }, { 782, 10, -2 }, { 329, 10, -2 }, { 215, 10, -2 }, { 613, 10, -2 }, { 111, 10, -2 }, { -57, 10, -2 }, { 384, 10, -2 }, { 25, 10, -1 }, { -193, 10, -2 }, { -87, 10, -2 }, { -185, 10, -2 }, { -158, 10, -2 }, { -59, 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 { 940121, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2613, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 101, 97, 140, 2, 37, 41, 52, 26, 176, 183, 54, 152, 193, 205, 111, 71, 197, 73, 38, 120, 93, 163, 177, 134, 89, 50, 36, 65, 184, 189, 153, 135, 76, 116, 145, 75, 33, 142, 211, 127, 59, 179, 185, 206, 64, 158, 28, 164, 124, 201, 207, 9, 94, 95, 154, 87, 13, 77, 23, 78, 165, 204, 74, 132, 131, 150, 147, 168, 119, 51, 60, 88, 181, 156, 199, 34, 67, 117, 27, 70, 31, 61, 55, 72, 173, 58, 187, 172, 190, 21, 57, 90, 109, 182, 203, 148, 62, 129, 209, 161, 91, 96, 198, 12, 188, 160, 14, 202, 123, 170, 215, 16, 4, 166, 80, 155, 216, 82, 196, 212, 105, 42, 29, 167, 214, 81, 200, 46, 3, 17, 191, 118, 5, 208, 53, 44, 121, 169, 68, 178, 86, 20, 137, 35, 180, 30, 115, 210, 171, 103, 126, 141, 79, 99, 130, 56, 195, 175, 146, 139, 151, 98, 136, 107, 138, 6, 22, 18, 11, 157, 213, 63, 186, 104, 143, 40, 113, 83, 84, 192, 162, 144, 128, 174, 45, 133, 112, 85, 32, 25, 108, 194, 19, 149, 122, 100, 47, 39, 66, 49, 102, 159, 8, 7, 15, 114, 69, 106, 125, 48, 10, 110, 24, 43, 92 } } } } }, 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 { "32", "1 -0.18", "11 0.57", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.3", "17 0.1", "18 0.28", "19 0.18", "2 -0.18", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.4", "31 0.37", "32 0.15", "33 0.15", "38 0.15", "39 0.15", "4 -0.68", "40 0.15", "41 0.4", "5 -0.6", "6 -0.73", "7 0.2", "8 -0.14", "9 0.1" } }, { 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 { 7, 10, 0 } }, { 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 { "9", "1 10 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "6 17 19 20 21 22 23 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }