PC-Compounds ::= { { id { id cid 59187723 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 5, 36, 25, 57, 25, 5, 6, 26, 27, 8, 28, 7, 29, 30, 9, 31, 11, 32, 10, 33, 12, 34, 35, 14, 37, 15, 38, 17, 19, 39, 40, 21, 42, 16, 41, 24, 43, 44, 25, 45, 46, 20, 22, 47, 48, 20, 49, 50, 23, 51, 23, 52, 53, 54, 55, 56 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 4, bottom 8, below 28, parity any, type tetrahedral }, planar { left 7, ltop 6, lbottom 31, right 9, rtop 10, rbottom 33, parity same, type planar }, planar { left 8, ltop 5, lbottom 32, right 11, rtop 14, rbottom 37, parity same, type planar }, planar { left 12, ltop 10, lbottom 38, right 15, rtop 16, rbottom 41, parity same, type planar }, planar { left 14, ltop 11, lbottom 42, right 21, rtop 51, rbottom 23, parity opposite, type planar }, planar { left 19, ltop 13, lbottom 49, right 20, rtop 18, rbottom 50, parity same, type planar }, planar { left 22, ltop 18, lbottom 52, right 23, rtop 21, rbottom 53, parity same, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 58183, 10, -4 }, { -51645, 10, -4 }, { -44483, 10, -4 }, { 55031, 10, -4 }, { 48074, 10, -4 }, { 45855, 10, -4 }, { 3683, 10, -3 }, { 38852, 10, -4 }, { 25056, 10, -4 }, { 19458, 10, -4 }, { 25807, 10, -4 }, { 11522, 10, -4 }, { -45887, 10, -4 }, { 18903, 10, -4 }, { -1673, 10, -4 }, { -10171, 10, -4 }, { -49021, 10, -4 }, { -22952, 10, -4 }, { -47469, 10, -4 }, { -37342, 10, -4 }, { 5867, 10, -4 }, { -14035, 10, -4 }, { -1002, 10, -4 }, { -15825, 10, -4 }, { -47932, 10, -4 }, { 62114, 10, -4 }, { 61324, 10, -4 }, { 4313, 10, -3 }, { 40312, 10, -4 }, { 52328, 10, -4 }, { 40171, 10, -4 }, { 43239, 10, -4 }, { 19159, 10, -4 }, { 13496, 10, -4 }, { 2739, 10, -3 }, { 53718, 10, -4 }, { 20122, 10, -4 }, { 16837, 10, -4 }, { -35816, 10, -4 }, { -52636, 10, -4 }, { -6635, 10, -4 }, { 24303, 10, -4 }, { -4673, 10, -4 }, { -18341, 10, -4 }, { -42094, 10, -4 }, { -59249, 10, -4 }, { -19115, 10, -4 }, { -22595, 10, -4 }, { -57404, 10, -4 }, { -39662, 10, -4 }, { 216, 10, -4 }, { -18363, 10, -4 }, { 4721, 10, -4 }, { -7907, 10, -4 }, { -22237, 10, -4 }, { -21882, 10, -4 }, { -51124, 10, -4 } }, y { { 20718, 10, -4 }, { -20393, 10, -4 }, { -2017, 10, -3 }, { -2722, 10, -4 }, { 10761, 10, -4 }, { -14941, 10, -4 }, { -1471, 10, -3 }, { 10843, 10, -4 }, { -21112, 10, -4 }, { -29285, 10, -4 }, { 13993, 10, -4 }, { -20804, 10, -4 }, { 8431, 10, -4 }, { 17785, 10, -4 }, { -18674, 10, -4 }, { -24501, 10, -4 }, { 773, 10, -4 }, { 27857, 10, -4 }, { 23295, 10, -4 }, { 31502, 10, -4 }, { 20937, 10, -4 }, { 27909, 10, -4 }, { 24748, 10, -4 }, { -3803, 10, -3 }, { -14208, 10, -4 }, { -4584, 10, -4 }, { -1841, 10, -4 }, { 13422, 10, -4 }, { -16162, 10, -4 }, { -23755, 10, -4 }, { -9254, 10, -4 }, { 8176, 10, -4 }, { -20393, 10, -4 }, { -37447, 10, -4 }, { -344, 10, -2 }, { 29296, 10, -4 }, { 13715, 10, -4 }, { -16187, 10, -4 }, { 5876, 10, -4 }, { 5154, 10, -4 }, { -12494, 10, -4 }, { 18178, 10, -4 }, { -25428, 10, -4 }, { -17507, 10, -4 }, { 3797, 10, -4 }, { 3075, 10, -4 }, { 35031, 10, -4 }, { 17994, 10, -4 }, { 27464, 10, -4 }, { 4211, 10, -3 }, { 20627, 10, -4 }, { 30685, 10, -4 }, { 2505, 10, -3 }, { -45361, 10, -4 }, { -41941, 10, -4 }, { -37233, 10, -4 }, { -30159, 10, -4 } }, z { { 4035, 10, -4 }, { 16373, 10, -4 }, { -5222, 10, -4 }, { -245, 10, -4 }, { 2257, 10, -4 }, { -1523, 10, -4 }, { -13507, 10, -4 }, { 14146, 10, -4 }, { -1407, 10, -3 }, { -28, 10, -2 }, { 13853, 10, -4 }, { 6709, 10, -4 }, { -6398, 10, -4 }, { 1726, 10, -4 }, { 559, 10, -3 }, { -5312, 10, -4 }, { 6463, 10, -4 }, { 986, 10, -4 }, { -4715, 10, -4 }, { -1504, 10, -4 }, { 141, 10, -3 }, { -111, 10, -2 }, { -10729, 10, -4 }, { -1292, 10, -4 }, { 4868, 10, -4 }, { 7951, 10, -4 }, { -9208, 10, -4 }, { -7083, 10, -4 }, { 7826, 10, -4 }, { -2484, 10, -4 }, { -22293, 10, -4 }, { 23739, 10, -4 }, { -23172, 10, -4 }, { -702, 10, -3 }, { 2785, 10, -4 }, { 5082, 10, -4 }, { 23108, 10, -4 }, { 14985, 10, -4 }, { -9905, 10, -4 }, { -14408, 10, -4 }, { 13027, 10, -4 }, { -7653, 10, -4 }, { -14734, 10, -4 }, { -7382, 10, -4 }, { 14403, 10, -4 }, { 9682, 10, -4 }, { 8358, 10, -4 }, { 5776, 10, -4 }, { -6117, 10, -4 }, { -673, 10, -4 }, { 10682, 10, -4 }, { -20683, 10, -4 }, { -19962, 10, -4 }, { 548, 10, -4 }, { -9258, 10, -4 }, { 7801, 10, -4 }, { 15601, 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 "0387220B00000001" }, { 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 { 260499, 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 { 30504, 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 { "10838868 158 17969242151298770595", "10864689 126 17979358564406166780", "11014199 57 17977662344609473263", "11135609 12 18187663400885290897", "11513181 2 18130217177897655559", "12422481 6 18198033981377972234", "13402501 40 18411981347498242660", "13561361 72 18408879646634368760", "13911882 115 18413390925547486232", "14251757 17 18271246023495384211", "144659 178 18409453591588777308", "17093844 170 18410573981421096764", "19591789 44 18338514132203383600", "21197605 99 18341893021772446454", "21673915 165 18411697669077156893", "3052486 1 18259703389355847932", "338550 245 18335424573217558004", "392239 28 18339925900595829106", "4073 2 18340206297636871897", "469060 322 16877943815220488255", "484989 97 18340497664745710838", "5047190 48 17692239055987602448", "508706 21 18334010597391055611", "59755656 215 18337384946900221893", "6433294 58 17905888080868145703", "9543594 6 18411138026385307373" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49688, 10, -2 }, { 1296, 10, -2 }, { 499, 10, -2 }, { 122, 10, -2 }, { 153, 10, -2 }, { 12, 10, -1 }, { 6, 10, -2 }, { -186, 10, -2 }, { 151, 10, -2 }, { 283, 10, -2 }, { -51, 10, -2 }, { -24, 10, -2 }, { 7, 10, -2 }, { 242, 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 { 953579, 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 { 2998, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 116, 94, 91, 170, 205, 161, 129, 162, 77, 156, 28, 196, 69, 167, 176, 12, 130, 118, 179, 110, 74, 5, 126, 192, 112, 34, 96, 35, 202, 59, 158, 122, 182, 133, 40, 181, 26, 83, 115, 93, 198, 190, 60, 199, 141, 211, 7, 85, 128, 49, 201, 86, 173, 145, 20, 175, 80, 68, 57, 15, 58, 22, 73, 206, 25, 17, 89, 52, 78, 87, 14, 44, 154, 139, 27, 82, 168, 183, 178, 66, 98, 4, 51, 114, 18, 79, 166, 24, 65, 102, 33, 54, 195, 55, 92, 29, 146, 63, 109, 72, 36, 30, 159, 165, 203, 147, 108, 153, 41, 207, 64, 125, 193, 53, 204, 71, 75, 174, 127, 134, 16, 106, 135, 160, 101, 163, 124, 188, 209, 169, 197, 149, 50, 164, 184, 177, 144, 148, 189, 84, 61, 123, 157, 42, 38, 76, 208, 107, 152, 62, 136, 19, 172, 48, 56, 99, 104, 47, 191, 131, 132, 142, 39, 90, 143, 137, 11, 10, 210, 70, 121, 140, 67, 6, 150, 32, 95, 97, 138, 200, 111, 21, 155, 180, 186, 9, 113, 117, 151, 100, 37, 185, 3, 43, 171, 103, 120, 81, 8, 45, 23, 194, 88, 105, 187, 46, 31, 13, 119, 2 } } } } }, 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 { "37", "1 -0.68", "10 0.28", "11 -0.15", "12 -0.29", "13 0.14", "14 -0.15", "15 -0.29", "16 0.14", "17 0.06", "18 0.28", "19 -0.29", "2 -0.65", "20 -0.29", "21 -0.15", "22 -0.29", "23 -0.15", "25 0.66", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "36 0.4", "37 0.15", "38 0.15", "41 0.15", "42 0.15", "49 0.15", "5 0.42", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "57 0.5", "6 0.14", "7 -0.29", "8 -0.29", "9 -0.29" } }, { 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 { 14, 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 { "6", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "3 2 3 25 anion" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 6, bond-chiral-def 6, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }