PC-Compounds ::= { { id { id cid 54119385 }, 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 }, element { o, o, o, o, 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, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 22, 22, 22 }, aid2 { 7, 38, 9, 46, 20, 54, 20, 6, 7, 23, 24, 8, 25, 26, 9, 27, 10, 28, 29, 12, 30, 11, 31, 32, 20, 33, 34, 16, 35, 14, 15, 36, 37, 17, 39, 40, 19, 41, 42, 18, 43, 22, 44, 45, 21, 47, 48, 21, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 9, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 12, bottom 7, below 30, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 9, lbottom 35, right 16, rtop 18, rbottom 43, parity any, type planar }, planar { left 19, ltop 15, lbottom 49, right 21, rtop 18, rbottom 50, 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, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 39142, 10, -4 }, { 55549, 10, -4 }, { -45029, 10, -4 }, { -29522, 10, -4 }, { 18618, 10, -4 }, { 10709, 10, -4 }, { 33537, 10, -4 }, { -413, 10, -3 }, { 41807, 10, -4 }, { -1237, 10, -3 }, { -27416, 10, -4 }, { 37077, 10, -4 }, { -192, 10, -2 }, { -33521, 10, -4 }, { -8995, 10, -4 }, { 32885, 10, -4 }, { -44157, 10, -4 }, { 28145, 10, -4 }, { 507, 10, -3 }, { -3371, 10, -3 }, { 13896, 10, -4 }, { -58386, 10, -4 }, { 17728, 10, -4 }, { 13939, 10, -4 }, { 15015, 10, -4 }, { 11655, 10, -4 }, { 3456, 10, -3 }, { -5107, 10, -4 }, { -8155, 10, -4 }, { 41407, 10, -4 }, { -8611, 10, -4 }, { -1074, 10, -3 }, { -32542, 10, -4 }, { -29086, 10, -4 }, { 37109, 10, -4 }, { -17788, 10, -4 }, { -17608, 10, -4 }, { 38401, 10, -4 }, { -35034, 10, -4 }, { -34924, 10, -4 }, { -10335, 10, -4 }, { -10755, 10, -4 }, { 33047, 10, -4 }, { -42436, 10, -4 }, { -43115, 10, -4 }, { 60447, 10, -4 }, { 34667, 10, -4 }, { 2928, 10, -3 }, { 7905, 10, -4 }, { 1064, 10, -3 }, { -60613, 10, -4 }, { -65542, 10, -4 }, { -59891, 10, -4 }, { -49205, 10, -4 } }, y { { 26657, 10, -4 }, { 507, 10, -3 }, { 21538, 10, -4 }, { 21325, 10, -4 }, { 14731, 10, -4 }, { 27616, 10, -4 }, { 15608, 10, -4 }, { 26301, 10, -4 }, { 3033, 10, -4 }, { 38783, 10, -4 }, { 37421, 10, -4 }, { -8916, 10, -4 }, { -25039, 10, -4 }, { -30225, 10, -4 }, { -35832, 10, -4 }, { -20321, 10, -4 }, { -1962, 10, -3 }, { -32278, 10, -4 }, { -30865, 10, -4 }, { 25981, 10, -4 }, { -36443, 10, -4 }, { -24524, 10, -4 }, { 1226, 10, -3 }, { 654, 10, -3 }, { 35869, 10, -4 }, { 30313, 10, -4 }, { 18103, 10, -4 }, { 24199, 10, -4 }, { 17579, 10, -4 }, { 1146, 10, -4 }, { 47276, 10, -4 }, { 41274, 10, -4 }, { 46654, 10, -4 }, { 35767, 10, -4 }, { -8051, 10, -4 }, { -1624, 10, -3 }, { -21759, 10, -4 }, { 24707, 10, -4 }, { -38779, 10, -4 }, { -33934, 10, -4 }, { -38761, 10, -4 }, { -44805, 10, -4 }, { -21198, 10, -4 }, { -10892, 10, -4 }, { -16188, 10, -4 }, { -2888, 10, -4 }, { -40739, 10, -4 }, { -30537, 10, -4 }, { -22316, 10, -4 }, { -4503, 10, -3 }, { -33042, 10, -4 }, { -16552, 10, -4 }, { -27642, 10, -4 }, { 14196, 10, -4 } }, z { { -6499, 10, -4 }, { 698, 10, -4 }, { -1456, 10, -4 }, { 15113, 10, -4 }, { -3011, 10, -4 }, { -458, 10, -4 }, { 678, 10, -4 }, { -4025, 10, -4 }, { -2509, 10, -4 }, { -604, 10, -4 }, { -3034, 10, -4 }, { 5325, 10, -4 }, { -1685, 10, -4 }, { -3209, 10, -4 }, { -5391, 10, -4 }, { -373, 10, -4 }, { -292, 10, -4 }, { 7367, 10, -4 }, { -3603, 10, -4 }, { 4606, 10, -4 }, { 4839, 10, -4 }, { -2476, 10, -4 }, { -1367, 10, -3 }, { 2576, 10, -4 }, { -6249, 10, -4 }, { 10132, 10, -4 }, { 11308, 10, -4 }, { -14747, 10, -4 }, { 1239, 10, -4 }, { -13308, 10, -4 }, { -6437, 10, -4 }, { 9959, 10, -4 }, { -14, 10, -3 }, { -13742, 10, -4 }, { 16165, 10, -4 }, { -8089, 10, -4 }, { 8664, 10, -4 }, { -15998, 10, -4 }, { 3491, 10, -4 }, { -1344, 10, -3 }, { -15874, 10, -4 }, { 667, 10, -4 }, { -11214, 10, -4 }, { -6706, 10, -4 }, { 1007, 10, -3 }, { -2007, 10, -4 }, { 4883, 10, -4 }, { 18139, 10, -4 }, { -9674, 10, -4 }, { 10692, 10, -4 }, { 4028, 10, -4 }, { -235, 10, -4 }, { -12859, 10, -4 }, { 3533, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0339CBD900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 126688, 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 { 50812, 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 { "12038231 1 18410855421679346879", "12788726 201 18193289704699695468", "1361 2 17545876028305489921", "15320467 1 18338234989462746335", "15483637 11 18337105653845609813", "15721738 15 15893315034142006199", "3014063 31 18338513169909410223", "3246872 21 18339077211148664383", "325973 47 17688874563291028803", "338550 245 18335709342344195388", "373842 8 18410008806985930355", "6433294 58 18122064195823758104", "653340 110 18340756131271159816", "9543594 6 18411704253203700654" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 1075, 10, -2 }, { 745, 10, -2 }, { 8, 10, -1 }, { 306, 10, -2 }, { 71, 10, -2 }, { -13, 10, -2 }, { -175, 10, -2 }, { -8, 10, -2 }, { 469, 10, -2 }, { 16, 10, -2 }, { 12, 10, -2 }, { 6, 10, -2 }, { -149, 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 { 804013, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2658, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 58, 91, 142, 131, 155, 149, 78, 119, 101, 171, 50, 166, 177, 45, 204, 135, 16, 26, 118, 156, 148, 128, 88, 29, 151, 104, 115, 82, 67, 134, 70, 103, 117, 150, 19, 192, 113, 146, 138, 71, 47, 21, 193, 122, 73, 180, 9, 76, 41, 32, 181, 170, 59, 154, 201, 7, 139, 164, 8, 176, 191, 124, 98, 179, 197, 38, 17, 66, 173, 11, 25, 158, 12, 161, 186, 74, 130, 77, 62, 86, 136, 143, 102, 57, 44, 152, 105, 69, 165, 110, 178, 3, 24, 140, 51, 43, 96, 189, 168, 126, 187, 194, 162, 109, 20, 40, 14, 4, 95, 107, 60, 87, 34, 84, 72, 125, 121, 75, 83, 153, 127, 85, 22, 184, 94, 188, 120, 202, 46, 123, 132, 13, 42, 99, 100, 27, 35, 172, 49, 81, 163, 157, 63, 174, 108, 185, 37, 30, 79, 182, 80, 53, 2, 89, 200, 145, 68, 137, 10, 15, 167, 33, 93, 190, 159, 114, 23, 196, 198, 61, 64, 111, 97, 129, 199, 203, 52, 183, 116, 65, 144, 141, 106, 195, 56, 36, 48, 28, 90, 5, 175, 160, 169, 112, 39, 31, 54, 92, 133, 6, 18, 147 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "11 0.06", "12 -0.29", "15 0.14", "16 -0.29", "18 0.28", "19 -0.29", "2 -0.68", "20 0.66", "21 -0.29", "3 -0.65", "35 0.15", "38 0.4", "4 -0.57", "43 0.15", "46 0.4", "49 0.15", "50 0.15", "54 0.5", "7 0.28", "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 { 14, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 20 anion", "5 13 14 15 17 19 hydrophobe", "5 5 6 8 10 11 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }