PC-Compounds ::= { { id { id cid 60373498 }, 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 }, element { s, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 13, 14, 14, 15, 15, 16, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 17, 18, 12, 24, 27, 25, 28, 9, 12, 35, 13, 17, 8, 9, 29, 30, 10, 31, 32, 33, 34, 14, 15, 12, 13, 36, 37, 18, 19, 38, 20, 39, 17, 21, 22, 40, 23, 41, 23, 42, 24, 43, 26, 44, 45, 25, 26, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -17971, 10, -4 }, { -42336, 10, -4 }, { 26762, 10, -4 }, { 43794, 10, -4 }, { -37657, 10, -4 }, { -20411, 10, -4 }, { -19747, 10, -4 }, { -8979, 10, -4 }, { -34063, 10, -4 }, { 5115, 10, -4 }, { -44836, 10, -4 }, { -41556, 10, -4 }, { -33093, 10, -4 }, { 12048, 10, -4 }, { 11218, 10, -4 }, { 2648, 10, -4 }, { -11652, 10, -4 }, { -33784, 10, -4 }, { 25082, 10, -4 }, { 24253, 10, -4 }, { 7918, 10, -4 }, { 11196, 10, -4 }, { 31185, 10, -4 }, { 21735, 10, -4 }, { 30282, 10, -4 }, { 25013, 10, -4 }, { 17347, 10, -4 }, { 5049, 10, -3 }, { -18775, 10, -4 }, { -17941, 10, -4 }, { -10059, 10, -4 }, { -10543, 10, -4 }, { -41031, 10, -4 }, { -3544, 10, -3 }, { -37746, 10, -4 }, { -53113, 10, -4 }, { -4835, 10, -3 }, { 7394, 10, -4 }, { 5906, 10, -4 }, { -42514, 10, -4 }, { 3048, 10, -3 }, { 29008, 10, -4 }, { 879, 10, -4 }, { 7767, 10, -4 }, { 41337, 10, -4 }, { 31622, 10, -4 }, { 11449, 10, -4 }, { 11074, 10, -4 }, { 23087, 10, -4 }, { 61186, 10, -4 }, { 46914, 10, -4 }, { 49, 10, -1 } }, y { { -31942, 10, -4 }, { 8861, 10, -4 }, { -8412, 10, -4 }, { -18475, 10, -4 }, { 12772, 10, -4 }, { -13263, 10, -4 }, { 29441, 10, -4 }, { 21945, 10, -4 }, { 26621, 10, -4 }, { 25109, 10, -4 }, { -9269, 10, -4 }, { 4914, 10, -4 }, { -1658, 10, -3 }, { 35637, 10, -4 }, { 17513, 10, -4 }, { -20129, 10, -4 }, { -20726, 10, -4 }, { -26484, 10, -4 }, { 3857, 10, -3 }, { 20444, 10, -4 }, { -14505, 10, -4 }, { -25177, 10, -4 }, { 30974, 10, -4 }, { -1393, 10, -3 }, { -18977, 10, -4 }, { -246, 10, -2 }, { -3485, 10, -4 }, { -6847, 10, -4 }, { 26844, 10, -4 }, { 40241, 10, -4 }, { 24218, 10, -4 }, { 11149, 10, -4 }, { 32312, 10, -4 }, { 29944, 10, -4 }, { 879, 10, -3 }, { -8873, 10, -4 }, { -14779, 10, -4 }, { 41635, 10, -4 }, { 9315, 10, -4 }, { -30661, 10, -4 }, { 46767, 10, -4 }, { 14519, 10, -4 }, { -10737, 10, -4 }, { -29426, 10, -4 }, { 33248, 10, -4 }, { -28497, 10, -4 }, { 48, 10, -2 }, { -11517, 10, -4 }, { 553, 10, -4 }, { -7988, 10, -4 }, { 2093, 10, -4 }, { -5763, 10, -4 } }, z { { -15774, 10, -4 }, { 19391, 10, -4 }, { 2232, 10, -3 }, { 2793, 10, -4 }, { -3018, 10, -4 }, { 193, 10, -3 }, { -6208, 10, -4 }, { 1748, 10, -4 }, { -1688, 10, -4 }, { -2583, 10, -4 }, { 3529, 10, -4 }, { 7785, 10, -4 }, { -2422, 10, -4 }, { 339, 10, -3 }, { -12563, 10, -4 }, { -2529, 10, -4 }, { -4427, 10, -4 }, { -11994, 10, -4 }, { -62, 10, -3 }, { -16571, 10, -4 }, { 9097, 10, -4 }, { -12329, 10, -4 }, { -106, 10, -2 }, { 10925, 10, -4 }, { 1126, 10, -4 }, { -105, 10, -2 }, { 31835, 10, -4 }, { -2044, 10, -4 }, { -16832, 10, -4 }, { -5498, 10, -4 }, { 12434, 10, -4 }, { 896, 10, -4 }, { -7935, 10, -4 }, { 8655, 10, -4 }, { -12364, 10, -4 }, { -3653, 10, -4 }, { 12329, 10, -4 }, { 11166, 10, -4 }, { -17322, 10, -4 }, { -16806, 10, -4 }, { 403, 10, -3 }, { -24333, 10, -4 }, { 16443, 10, -4 }, { -21712, 10, -4 }, { -13715, 10, -4 }, { -18196, 10, -4 }, { 27763, 10, -4 }, { 35849, 10, -4 }, { 40242, 10, -4 }, { -87, 10, -4 }, { 3161, 10, -4 }, { -12835, 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 "039939FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 771338, 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 { 40602, 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 { "1100329 8 18337675217526661405", "11513181 2 18129381656534708062", "12422481 6 18266150938959090864", "13122387 1 18049444738517267669", "13140716 1 18409459102521687467", "133893 2 17751621355077531159", "13583140 156 17458624454897503811", "14955137 171 18265634120442461922", "15001296 14 18337955726193700789", "15297060 5 17841998780198358424", "17093844 170 17474105402027045749", "18336668 15 18114187402165683116", "19930381 70 16969707174310536335", "20905425 154 18339650060832573661", "21033648 29 17915724393679296883", "3052486 1 18190460459296794598", "338550 245 18261960742758075652", "35225 105 17249458722479129954", "3524813 1 17914601766273990691", "57091435 65 18337111279793967945", "581034 39 17912622882052030936", "5895379 119 18131081436522100702", "6287921 2 18272929448780337154" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55251, 10, -2 }, { 815, 10, -2 }, { 541, 10, -2 }, { 182, 10, -2 }, { 289, 10, -2 }, { 295, 10, -2 }, { -13, 10, -1 }, { -53, 10, -2 }, { -62, 10, -2 }, { -153, 10, -2 }, { 185, 10, -2 }, { -79, 10, -2 }, { -48, 10, -2 }, { -187, 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 { 1158808, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3145, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 53, 70, 54, 153, 13, 139, 147, 165, 129, 49, 122, 140, 21, 73, 16, 105, 62, 145, 26, 57, 85, 163, 114, 155, 115, 37, 75, 111, 50, 7, 141, 154, 119, 132, 33, 158, 25, 29, 28, 101, 109, 144, 138, 59, 68, 36, 159, 108, 52, 90, 149, 124, 74, 112, 148, 3, 160, 61, 121, 10, 102, 86, 34, 88, 136, 142, 11, 79, 161, 41, 97, 87, 167, 51, 151, 131, 27, 42, 30, 137, 92, 117, 156, 81, 118, 66, 32, 150, 72, 130, 125, 146, 106, 164, 17, 18, 99, 113, 157, 40, 83, 91, 169, 94, 6, 58, 143, 4, 22, 135, 19, 9, 12, 116, 60, 55, 14, 45, 56, 95, 48, 23, 100, 93, 69, 24, 107, 64, 103, 39, 82, 170, 15, 2, 166, 134, 46, 84, 96, 63, 5, 43, 110, 123, 127, 80, 31, 162, 67, 71, 126, 38, 44, 77, 47, 98, 35, 78, 152, 120, 128, 133, 65, 20, 76, 8, 89, 168, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 -0.14", "11 0.24", "12 0.57", "13 0.05", "14 -0.15", "15 -0.15", "16 0.05", "17 0.33", "18 -0.11", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 0.28", "28 0.28", "3 -0.36", "35 0.37", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.73", "6 -0.57", "8 0.14", "9 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 1 6 13 17 18 rings", "6 10 14 15 19 20 23 rings", "6 16 21 22 24 25 26 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }