PC-Compounds ::= { { id { id cid 2927884 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 11, 17, 24, 16, 25, 15, 8, 11, 32, 12, 15, 36, 8, 9, 26, 27, 28, 29, 10, 30, 31, 33, 34, 35, 12, 14, 15, 16, 18, 17, 37, 19, 22, 20, 38, 21, 39, 21, 40, 41, 23, 42, 24, 43, 44, 45, 46, 47 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 6, lbottom 11, right 14, rtop 17, rbottom 37, parity any, type planar } }, 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 }, conformers { { x { { -17816, 10, -4 }, { -40243, 10, -4 }, { 34273, 10, -4 }, { 10033, 10, -4 }, { -16127, 10, -4 }, { 799, 10, -4 }, { -6848, 10, -4 }, { -19264, 10, -4 }, { 332, 10, -3 }, { 15837, 10, -4 }, { -15647, 10, -4 }, { -12354, 10, -4 }, { 24861, 10, -4 }, { -22676, 10, -4 }, { 11228, 10, -4 }, { 35802, 10, -4 }, { -36378, 10, -4 }, { 26639, 10, -4 }, { 4852, 10, -3 }, { 3936, 10, -3 }, { 50298, 10, -4 }, { -47284, 10, -4 }, { -58575, 10, -4 }, { -53765, 10, -4 }, { 4601, 10, -3 }, { -2104, 10, -4 }, { -9894, 10, -4 }, { -26253, 10, -4 }, { -24371, 10, -4 }, { 6267, 10, -4 }, { -119, 10, -3 }, { -14215, 10, -4 }, { 20678, 10, -4 }, { 22999, 10, -4 }, { 13426, 10, -4 }, { 2665, 10, -4 }, { -20667, 10, -4 }, { 18469, 10, -4 }, { 5748, 10, -3 }, { 40763, 10, -4 }, { 602, 10, -2 }, { -47202, 10, -4 }, { -68924, 10, -4 }, { -58408, 10, -4 }, { 42999, 10, -4 }, { 5327, 10, -3 }, { 50368, 10, -4 } }, y { { -4517, 10, -4 }, { 69, 10, -3 }, { -1065, 10, -3 }, { -5326, 10, -4 }, { -13644, 10, -4 }, { 13741, 10, -4 }, { -35213, 10, -4 }, { -27165, 10, -4 }, { -35913, 10, -4 }, { -43477, 10, -4 }, { -3245, 10, -4 }, { 10095, 10, -4 }, { 11314, 10, -4 }, { 1763, 10, -3 }, { 5759, 10, -4 }, { 2892, 10, -4 }, { 13678, 10, -4 }, { 25149, 10, -4 }, { 8307, 10, -4 }, { 30562, 10, -4 }, { 22141, 10, -4 }, { 21824, 10, -4 }, { 13294, 10, -4 }, { 543, 10, -4 }, { -18472, 10, -4 }, { -30738, 10, -4 }, { -45362, 10, -4 }, { -27073, 10, -4 }, { -31763, 10, -4 }, { -25858, 10, -4 }, { -40867, 10, -4 }, { -11702, 10, -4 }, { -38636, 10, -4 }, { -43806, 10, -4 }, { -53778, 10, -4 }, { 22647, 10, -4 }, { 27539, 10, -4 }, { 32058, 10, -4 }, { 2411, 10, -4 }, { 41331, 10, -4 }, { 26369, 10, -4 }, { 32574, 10, -4 }, { 16089, 10, -4 }, { -9192, 10, -4 }, { -2899, 10, -3 }, { -17109, 10, -4 }, { -16635, 10, -4 } }, z { { 17884, 10, -4 }, { -445, 10, -3 }, { -782, 10, -4 }, { 853, 10, -3 }, { -3344, 10, -4 }, { -1061, 10, -4 }, { 4062, 10, -4 }, { 364, 10, -4 }, { -7354, 10, -4 }, { -3184, 10, -4 }, { 5852, 10, -4 }, { -164, 10, -4 }, { 1338, 10, -4 }, { -4374, 10, -4 }, { 3367, 10, -4 }, { -651, 10, -4 }, { -344, 10, -3 }, { 1454, 10, -4 }, { -2525, 10, -4 }, { -42, 10, -3 }, { -2409, 10, -4 }, { -1463, 10, -4 }, { -1246, 10, -4 }, { -3102, 10, -4 }, { -2882, 10, -4 }, { 12882, 10, -4 }, { 6882, 10, -4 }, { 8799, 10, -4 }, { -8163, 10, -4 }, { -10548, 10, -4 }, { -1603, 10, -3 }, { -13133, 10, -4 }, { 5355, 10, -4 }, { -11452, 10, -4 }, { -37, 10, -3 }, { -5575, 10, -4 }, { -8385, 10, -4 }, { 3313, 10, -4 }, { -4123, 10, -4 }, { -251, 10, -4 }, { -3848, 10, -4 }, { -306, 10, -4 }, { 101, 10, -4 }, { -3678, 10, -4 }, { -2665, 10, -4 }, { 5206, 10, -4 }, { -12762, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002CAD0C00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 659083, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45682, 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 { "10411042 1 17546446678597696535", "10616163 171 18194685006482978846", "11014199 57 17041483289330136510", "11135609 187 18412825763664945257", "11370993 70 18411698807280114894", "11578080 2 17129006467668172945", "12107183 9 17550675413535101017", "12592029 89 18340486651827026155", "12730499 353 18409456860210928129", "12788726 201 17830721411455041795", "13533116 47 18131068203965420432", "13583140 156 17772471437484175968", "1361 2 18409445899407084829", "138480 1 17834394518941727054", "14117953 113 18268145362863071374", "14713325 29 18263083383080185051", "14790565 3 18410858737616197657", "15664445 248 17409095695320703807", "15927050 60 18412825798483918375", "167882 2 18338518525892130567", "19591789 44 18410290315863164147", "19930381 70 18122342380665849895", "20645477 70 18410573942787418668", "21033648 29 18341607178804141785", "21521721 280 18341618148698767521", "22393880 68 18268719488405591516", "23558518 356 17754453783405009232", "23559900 14 18342173367447077712", "3004659 81 18335984177955684852", "3298306 158 18338234851765349839", "335352 9 18410293601998449148", "3545911 37 18409449219580932428", "5104073 3 18334012800229647185", "532947 4 18267309733297909159", "59755656 215 18191021206195705173", "6138700 20 18194684757153732382", "9709674 26 18339082700179840990" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48105, 10, -2 }, { 114, 10, -1 }, { 464, 10, -2 }, { 81, 10, -2 }, { 412, 10, -2 }, { 544, 10, -2 }, { 17, 10, -2 }, { -84, 10, -1 }, { -158, 10, -2 }, { -26, 10, -1 }, { -55, 10, -2 }, { 21, 10, -2 }, { 15, 10, -2 }, { 45, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 101371, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2692, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 112, 20, 80, 71, 51, 47, 40, 35, 36, 48, 97, 68, 83, 96, 105, 110, 58, 111, 41, 91, 52, 73, 75, 99, 43, 55, 12, 30, 60, 72, 79, 92, 56, 81, 13, 88, 61, 100, 59, 77, 29, 62, 37, 103, 21, 78, 74, 33, 44, 5, 104, 66, 39, 101, 18, 23, 53, 19, 98, 31, 24, 87, 32, 64, 107, 76, 65, 95, 11, 8, 45, 70, 109, 57, 90, 94, 49, 34, 50, 25, 84, 22, 28, 106, 26, 102, 16, 54, 89, 1, 14, 10, 86, 17, 69, 4, 93, 15, 27, 9, 7, 42, 3, 46, 85, 108, 82, 38, 2, 67, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "11 0.62", "12 0.12", "13 0.09", "14 -0.11", "15 0.54", "16 0.08", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.01", "25 0.28", "3 -0.36", "32 0.37", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.73", "6 -0.54", "8 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 2 17 22 23 24 rings", "6 13 16 18 19 20 21 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }