PC-Compounds ::= { { id { id cid 6441377 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 9, 11, 14, 23, 17, 24, 23, 6, 7, 25, 26, 12, 27, 28, 8, 13, 9, 29, 30, 31, 11, 14, 19, 16, 15, 32, 33, 34, 35, 18, 20, 21, 17, 36, 18, 37, 22, 38, 39, 40, 41, 42, 43, 44, 23, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 13, right 8, rtop 29, rbottom 9, parity opposite, 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 }, conformers { { x { { -43, 10, -4 }, { 2807, 10, -3 }, { 46822, 10, -4 }, { 18929, 10, -4 }, { -42894, 10, -4 }, { -49558, 10, -4 }, { -27766, 10, -4 }, { -19602, 10, -4 }, { -4648, 10, -4 }, { 13543, 10, -4 }, { 12181, 10, -4 }, { -4536, 10, -3 }, { -21946, 10, -4 }, { 26223, 10, -4 }, { -40127, 10, -4 }, { 23321, 10, -4 }, { 35966, 10, -4 }, { 37476, 10, -4 }, { 2245, 10, -4 }, { -36605, 10, -4 }, { -37144, 10, -4 }, { 4076, 10, -4 }, { 17406, 10, -4 }, { 59435, 10, -4 }, { -46502, 10, -4 }, { -46167, 10, -4 }, { -47855, 10, -4 }, { -60414, 10, -4 }, { -24252, 10, -4 }, { -1338, 10, -4 }, { -416, 10, -4 }, { -47078, 10, -4 }, { -1106, 10, -3 }, { -25805, 10, -4 }, { -24749, 10, -4 }, { 22298, 10, -4 }, { 4698, 10, -3 }, { -7663, 10, -4 }, { -25921, 10, -4 }, { -38804, 10, -4 }, { -42275, 10, -4 }, { -42686, 10, -4 }, { -39834, 10, -4 }, { -26491, 10, -4 }, { -4258, 10, -4 }, { 66935, 10, -4 }, { 59624, 10, -4 }, { 62289, 10, -4 } }, y { { 15088, 10, -4 }, { -22099, 10, -4 }, { 21278, 10, -4 }, { -42804, 10, -4 }, { 19908, 10, -4 }, { 6216, 10, -4 }, { 19329, 10, -4 }, { 25579, 10, -4 }, { 25753, 10, -4 }, { -371, 10, -3 }, { 973, 10, -3 }, { -545, 10, -4 }, { 113, 10, -2 }, { -8566, 10, -4 }, { -12853, 10, -4 }, { 18116, 10, -4 }, { 1307, 10, -3 }, { -352, 10, -4 }, { -12834, 10, -4 }, { -17939, 10, -4 }, { -22496, 10, -4 }, { -25637, 10, -4 }, { -31016, 10, -4 }, { 15482, 10, -4 }, { 24391, 10, -4 }, { 26633, 10, -4 }, { 31, 10, -4 }, { 7754, 10, -4 }, { 31201, 10, -4 }, { 35237, 10, -4 }, { 25365, 10, -4 }, { 5412, 10, -4 }, { 11502, 10, -4 }, { 15042, 10, -4 }, { 767, 10, -4 }, { 28587, 10, -4 }, { -4916, 10, -4 }, { -9171, 10, -4 }, { -20277, 10, -4 }, { -10637, 10, -4 }, { -27034, 10, -4 }, { -31813, 10, -4 }, { -18813, 10, -4 }, { -24881, 10, -4 }, { -32558, 10, -4 }, { 23425, 10, -4 }, { 11864, 10, -4 }, { 7711, 10, -4 } }, z { { 8595, 10, -4 }, { -4502, 10, -4 }, { 2938, 10, -4 }, { -801, 10, -3 }, { -8014, 10, -4 }, { -6125, 10, -4 }, { -8393, 10, -4 }, { 315, 10, -4 }, { 406, 10, -4 }, { 2074, 10, -4 }, { 5473, 10, -4 }, { 6633, 10, -4 }, { -19746, 10, -4 }, { -1008, 10, -4 }, { 8185, 10, -4 }, { 5768, 10, -4 }, { 2642, 10, -4 }, { -772, 10, -4 }, { 1622, 10, -4 }, { 21912, 10, -4 }, { -2938, 10, -4 }, { -17, 10, -2 }, { -4997, 10, -4 }, { -357, 10, -4 }, { -17356, 10, -4 }, { 24, 10, -4 }, { -14969, 10, -4 }, { -5647, 10, -4 }, { 8402, 10, -4 }, { 4813, 10, -4 }, { -9691, 10, -4 }, { 15596, 10, -4 }, { -20429, 10, -4 }, { -29291, 10, -4 }, { -18838, 10, -4 }, { 8508, 10, -4 }, { -3302, 10, -4 }, { 403, 10, -3 }, { 22461, 10, -4 }, { 29772, 10, -4 }, { 24151, 10, -4 }, { -1367, 10, -4 }, { -12848, 10, -4 }, { -3131, 10, -4 }, { -2024, 10, -4 }, { 386, 10, -4 }, { -10693, 10, -4 }, { 6814, 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 "006249A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 724632, 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 { 40643, 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 { "10366900 7 18272074012234975369", "10616163 171 18409164433284150101", "10675989 125 17396680009935928853", "1100329 8 17476080120710659129", "11370993 144 18267878194348245801", "11488393 25 17916601825581168334", "11552529 35 17988640848412213503", "11828532 37 16158794178311080419", "12166972 35 11819000677381725389", "13034934 17 18268142243941068945", "13257819 37 18264224637600177604", "13402501 40 18335421300905749667", "14251757 17 18264489477677901091", "14363568 33 17396445143922558993", "14617045 38 18411704292396547909", "14659021 117 16394089111860809854", "14790565 3 18195531625899104664", "17357779 13 18189043369518652959", "17980427 23 17313392269955086980", "19591789 44 18196087974134110808", "20600515 1 16878231960455618815", "20693207 138 18118129060998463951", "221490 88 18267587892622871894", "22182313 1 18411429414389143228", "23559900 14 18122619457664543250", "3493558 16 14568463896372356710", "350125 39 18411421709513291234", "3737641 26 18271257044676845063", "474229 33 18410291449708552928", "484989 97 18339376197313793518", "57307002 85 17896057553557447530", "59755656 215 18409451379869770014", "6433294 58 18339923688846323535", "6442390 28 18340203102612888828", "9709674 26 18194680372012592013" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1058, 10, -2 }, { 414, 10, -2 }, { 121, 10, -2 }, { 108, 10, -2 }, { 293, 10, -2 }, { -11, 10, -2 }, { -324, 10, -2 }, { -54, 10, -2 }, { 85, 10, -2 }, { 74, 10, -2 }, { -135, 10, -2 }, { 21, 10, -2 }, { 222, 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 { 974911, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2694, 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 { 1, 79, 21, 182, 140, 103, 192, 179, 131, 50, 158, 217, 161, 196, 40, 75, 88, 42, 180, 81, 70, 91, 53, 188, 198, 57, 13, 37, 36, 172, 55, 73, 199, 206, 170, 17, 183, 106, 64, 3, 44, 189, 110, 24, 59, 146, 111, 165, 35, 202, 100, 63, 96, 41, 207, 47, 78, 157, 115, 51, 114, 66, 205, 195, 113, 32, 137, 164, 56, 149, 218, 210, 34, 163, 48, 5, 29, 16, 167, 97, 144, 94, 120, 20, 153, 52, 214, 215, 194, 62, 108, 176, 49, 200, 124, 121, 190, 130, 184, 174, 117, 222, 148, 31, 220, 185, 150, 122, 168, 69, 26, 82, 155, 12, 126, 166, 171, 14, 223, 87, 116, 67, 28, 143, 107, 58, 101, 23, 109, 46, 11, 187, 211, 209, 162, 60, 68, 128, 212, 27, 141, 151, 201, 139, 74, 54, 102, 127, 76, 216, 38, 178, 173, 197, 145, 89, 213, 86, 208, 71, 65, 177, 154, 99, 18, 147, 105, 61, 112, 181, 135, 224, 30, 203, 159, 15, 134, 39, 129, 123, 7, 221, 118, 133, 2, 98, 80, 175, 104, 219, 125, 204, 33, 6, 95, 119, 19, 142, 136, 45, 8, 10, 85, 138, 25, 186, 4, 191, 22, 9, 160, 169, 152, 132, 193, 72, 92, 43, 77, 156, 83, 90, 84, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.03", "11 0.08", "12 -0.29", "13 0.14", "14 0.08", "15 -0.28", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.18", "2 -0.23", "20 0.14", "21 0.14", "22 -0.14", "23 0.71", "24 0.28", "29 0.15", "3 -0.36", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "45 0.15", "5 0.14", "6 0.14", "7 -0.28", "8 -0.29", "9 0.42" } }, { 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 { 7, 10, 0 } }, { 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 { "8", "1 1 acceptor", "1 13 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 15 20 21 hydrophobe", "4 5 6 7 12 hydrophobe", "6 10 11 14 16 17 18 rings", "6 2 10 14 19 22 23 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }