PC-Compounds ::= { { id { id cid 58249505 }, 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, 58, 59 }, element { o, o, o, o, o, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 29, 29, 30, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 17, 19, 14, 15, 26, 33, 28, 34, 7, 13, 30, 31, 18, 32, 12, 14, 35, 36, 13, 15, 37, 38, 14, 15, 39, 40, 20, 21, 25, 17, 18, 22, 29, 27, 23, 24, 23, 41, 24, 42, 26, 43, 45, 46, 31, 44, 28, 28, 47, 32, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, 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, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -13311, 10, -4 }, { 55836, 10, -4 }, { 3501, 10, -3 }, { -36297, 10, -4 }, { -56667, 10, -4 }, { 23851, 10, -4 }, { 18095, 10, -4 }, { -44119, 10, -4 }, { 39176, 10, -4 }, { 44749, 10, -4 }, { 51246, 10, -4 }, { 25356, 10, -4 }, { 36409, 10, -4 }, { 49551, 10, -4 }, { 42723, 10, -4 }, { -31742, 10, -4 }, { -23508, 10, -4 }, { -42067, 10, -4 }, { -495, 10, -4 }, { 21005, 10, -4 }, { 16781, 10, -4 }, { -2989, 10, -3 }, { 808, 10, -3 }, { 3855, 10, -4 }, { 3905, 10, -3 }, { -38216, 10, -4 }, { -50243, 10, -4 }, { -48403, 10, -4 }, { -25599, 10, -4 }, { 16587, 10, -4 }, { 27428, 10, -4 }, { -35952, 10, -4 }, { -25608, 10, -4 }, { -52671, 10, -4 }, { 42478, 10, -4 }, { 39421, 10, -4 }, { 42617, 10, -4 }, { 55334, 10, -4 }, { 49309, 10, -4 }, { 61773, 10, -4 }, { 27596, 10, -4 }, { 20054, 10, -4 }, { -21803, 10, -4 }, { 48069, 10, -4 }, { 4742, 10, -4 }, { -254, 10, -3 }, { -58284, 10, -4 }, { -19503, 10, -4 }, { 21425, 10, -4 }, { 6245, 10, -4 }, { 16714, 10, -4 }, { 25371, 10, -4 }, { -3808, 10, -3 }, { -15885, 10, -4 }, { -27236, 10, -4 }, { -25546, 10, -4 }, { -60222, 10, -4 }, { -43047, 10, -4 }, { -52026, 10, -4 } }, y { { 21216, 10, -4 }, { 22661, 10, -4 }, { -3793, 10, -4 }, { -23957, 10, -4 }, { -23127, 10, -4 }, { -32572, 10, -4 }, { -42851, 10, -4 }, { 21077, 10, -4 }, { 2906, 10, -3 }, { -18488, 10, -4 }, { 628, 10, -3 }, { 26996, 10, -4 }, { -29612, 10, -4 }, { 19677, 10, -4 }, { -5148, 10, -4 }, { 9685, 10, -4 }, { 20934, 10, -4 }, { 10194, 10, -4 }, { 23137, 10, -4 }, { 34055, 10, -4 }, { 18004, 10, -4 }, { -1839, 10, -4 }, { 32127, 10, -4 }, { 16076, 10, -4 }, { -38575, 10, -4 }, { -12872, 10, -4 }, { -984, 10, -4 }, { -12442, 10, -4 }, { 32163, 10, -4 }, { -25908, 10, -4 }, { -46478, 10, -4 }, { 31727, 10, -4 }, { -23546, 10, -4 }, { -32878, 10, -4 }, { 39346, 10, -4 }, { 2811, 10, -3 }, { -17192, 10, -4 }, { -21181, 10, -4 }, { 752, 10, -3 }, { 3414, 10, -4 }, { 41073, 10, -4 }, { 12428, 10, -4 }, { -1694, 10, -4 }, { -39296, 10, -4 }, { 37649, 10, -4 }, { 8875, 10, -4 }, { -821, 10, -4 }, { 41085, 10, -4 }, { -28261, 10, -4 }, { -29455, 10, -4 }, { -15148, 10, -4 }, { -54725, 10, -4 }, { 4022, 10, -3 }, { -22557, 10, -4 }, { -15841, 10, -4 }, { -3318, 10, -3 }, { -40784, 10, -4 }, { -373, 10, -2 }, { -28397, 10, -4 } }, z { { 12738, 10, -4 }, { 9172, 10, -4 }, { 6788, 10, -4 }, { 16098, 10, -4 }, { -2781, 10, -4 }, { -8318, 10, -4 }, { -185, 10, -3 }, { -15016, 10, -4 }, { -7053, 10, -4 }, { -9682, 10, -4 }, { -7884, 10, -4 }, { -1848, 10, -4 }, { -3891, 10, -4 }, { -971, 10, -4 }, { -2697, 10, -4 }, { 2239, 10, -4 }, { 3675, 10, -4 }, { -7359, 10, -4 }, { 79, 10, -2 }, { 9368, 10, -4 }, { -8188, 10, -4 }, { 10064, 10, -4 }, { 14242, 10, -4 }, { -3315, 10, -4 }, { 6175, 10, -4 }, { 8433, 10, -4 }, { -8783, 10, -4 }, { -1004, 10, -4 }, { -42, 10, -2 }, { -18877, 10, -4 }, { 6992, 10, -4 }, { -13315, 10, -4 }, { 25541, 10, -4 }, { -12392, 10, -4 }, { -5097, 10, -4 }, { -17977, 10, -4 }, { -20344, 10, -4 }, { -8714, 10, -4 }, { -18589, 10, -4 }, { -6817, 10, -4 }, { 1441, 10, -3 }, { -16924, 10, -4 }, { 17296, 10, -4 }, { 12075, 10, -4 }, { 22983, 10, -4 }, { -8344, 10, -4 }, { -16127, 10, -4 }, { -3286, 10, -4 }, { -28386, 10, -4 }, { -18984, 10, -4 }, { -16995, 10, -4 }, { 13662, 10, -4 }, { -19724, 10, -4 }, { 20592, 10, -4 }, { 33154, 10, -4 }, { 30746, 10, -4 }, { -12595, 10, -4 }, { -9628, 10, -4 }, { -22358, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0378D12100000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1093368, 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 { 60939, 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 { "10074138 170 16975862189327677008", "10254770 206 17324067144723404970", "11136131 41 18334006178387140946", "1361 2 18268429225092356394", "14068700 686 18336543940569586844", "15320291 9 18267866069012724735", "15320467 1 18266740362294813126", "15815584 197 18122365715550587271", "19301676 85 17832983850409270527", "20764821 26 18193286191126725762", "23559900 14 18267296535169441712", "23572383 38 18266731390402913834", "25222932 49 18129941299147066012", "325973 47 18266181625867781042", "373842 8 18337947905707400202", "4073 2 18411139121555410900", "4280585 95 17903065643378656978", "437795 96 18191310587543037267", "4394409 98 16814874496726822939", "4403749 210 18192418887555102432", "444735 86 18336535114215802647", "445580 102 18342746208103371045", "463206 1 17976267837457877736", "5265222 85 18048606103662617020", "5309563 4 18343306942228213680", "86090 222 18058166322752890784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65541, 10, -2 }, { 1326, 10, -2 }, { 673, 10, -2 }, { 155, 10, -2 }, { 294, 10, -2 }, { 441, 10, -2 }, { 36, 10, -2 }, { 431, 10, -2 }, { -269, 10, -2 }, { -402, 10, -2 }, { 38, 10, -2 }, { 98, 10, -2 }, { 49, 10, -2 }, { 133, 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 { 1423351, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3576, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 124, 237, 225, 95, 177, 224, 131, 118, 127, 215, 222, 154, 104, 20, 179, 167, 72, 190, 181, 235, 74, 137, 85, 106, 236, 9, 212, 90, 143, 121, 241, 100, 147, 53, 203, 129, 105, 240, 68, 210, 166, 141, 35, 157, 233, 230, 231, 229, 122, 92, 214, 189, 25, 84, 193, 13, 123, 221, 10, 140, 172, 245, 146, 101, 77, 163, 64, 36, 98, 99, 31, 185, 44, 144, 133, 217, 139, 213, 182, 63, 97, 187, 117, 54, 86, 165, 61, 169, 115, 239, 209, 120, 138, 126, 47, 244, 234, 82, 48, 186, 75, 195, 26, 247, 148, 70, 76, 168, 156, 160, 78, 113, 180, 80, 199, 96, 27, 153, 37, 3, 94, 158, 22, 152, 134, 50, 114, 205, 128, 91, 125, 39, 66, 62, 18, 201, 15, 211, 227, 188, 103, 41, 87, 57, 145, 220, 162, 173, 191, 192, 67, 151, 111, 243, 38, 219, 59, 32, 202, 112, 216, 109, 7, 116, 246, 198, 119, 149, 5, 130, 28, 110, 207, 200, 170, 175, 19, 45, 93, 88, 58, 51, 184, 155, 171, 14, 238, 136, 159, 164, 208, 11, 89, 150, 29, 194, 218, 52, 174, 16, 232, 206, 21, 83, 4, 226, 17, 142, 196, 102, 71, 242, 183, 132, 34, 33, 46, 65, 178, 108, 23, 30, 228, 1, 56, 135, 69, 2, 204, 223, 73, 161, 43, 197, 176, 12, 24, 81, 40, 49, 6, 107, 55, 42, 79, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.17", "10 0.24", "11 0.12", "12 -0.14", "13 -0.33", "14 0.45", "15 0.45", "17 0.08", "18 0.31", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.57", "30 0.26", "31 0.14", "32 0.16", "33 0.28", "34 0.28", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "52 0.15", "53 0.15", "6 0.31", "7 -0.71", "8 -0.62", "9 0.2" } }, { 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 { "12", "1 1 acceptor", "1 11 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "5 6 7 13 25 31 rings", "6 12 19 20 21 23 24 rings", "6 16 18 22 26 27 28 rings", "6 8 16 17 18 29 32 rings" } } }, count { heavy-atom 34, 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 13 } } }