PC-Compounds ::= { { id { id cid 10268091 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 5, 42, 23, 57, 23, 5, 6, 24, 25, 8, 26, 11, 27, 28, 9, 10, 29, 30, 14, 31, 32, 12, 33, 34, 13, 35, 36, 13, 37, 15, 38, 39, 40, 16, 41, 43, 44, 45, 17, 46, 20, 47, 48, 19, 21, 49, 50, 22, 51, 52, 21, 53, 54, 23, 55, 56 }, order { 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, single, single, double, single, single, single, single, single, double, 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 5, above 1, top 8, bottom 4, below 26, parity counterclockwise, type tetrahedral }, planar { left 11, ltop 6, lbottom 37, right 13, rtop 10, rbottom 40, parity same, type planar }, planar { left 14, ltop 8, lbottom 41, right 16, rtop 17, rbottom 46, parity same, type planar }, planar { left 20, ltop 17, lbottom 53, right 21, rtop 18, rbottom 54, 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 { { -28902, 10, -4 }, { 23246, 10, -4 }, { 3401, 10, -4 }, { -7656, 10, -4 }, { -21462, 10, -4 }, { -129, 10, -4 }, { 2991, 10, -3 }, { -29472, 10, -4 }, { 29692, 10, -4 }, { 24644, 10, -4 }, { 13516, 10, -4 }, { 34656, 10, -4 }, { 2456, 10, -3 }, { -4077, 10, -3 }, { 34146, 10, -4 }, { -39442, 10, -4 }, { -26472, 10, -4 }, { -3103, 10, -4 }, { -2097, 10, -4 }, { -25262, 10, -4 }, { -15359, 10, -4 }, { 10689, 10, -4 }, { 11665, 10, -4 }, { -182, 10, -3 }, { -8839, 10, -4 }, { -19985, 10, -4 }, { 141, 10, -4 }, { -5579, 10, -4 }, { 23766, 10, -4 }, { 40148, 10, -4 }, { -33801, 10, -4 }, { -22769, 10, -4 }, { 19471, 10, -4 }, { 35958, 10, -4 }, { 14857, 10, -4 }, { 31194, 10, -4 }, { 14349, 10, -4 }, { 28517, 10, -4 }, { 44954, 10, -4 }, { 34044, 10, -4 }, { -50483, 10, -4 }, { -37326, 10, -4 }, { 40425, 10, -4 }, { 23908, 10, -4 }, { 37759, 10, -4 }, { -48153, 10, -4 }, { -17937, 10, -4 }, { -26258, 10, -4 }, { 5639, 10, -4 }, { -2493, 10, -4 }, { -2524, 10, -4 }, { -10819, 10, -4 }, { -33293, 10, -4 }, { -16095, 10, -4 }, { 19438, 10, -4 }, { 10826, 10, -4 }, { 2415, 10, -3 } }, y { { -30816, 10, -4 }, { 14693, 10, -4 }, { 25603, 10, -4 }, { -19664, 10, -4 }, { -19503, 10, -4 }, { -32748, 10, -4 }, { -9272, 10, -4 }, { -6656, 10, -4 }, { -4157, 10, -4 }, { -23608, 10, -4 }, { -3248, 10, -3 }, { 10275, 10, -4 }, { -28404, 10, -4 }, { -4328, 10, -4 }, { 1553, 10, -3 }, { 2398, 10, -4 }, { 8385, 10, -4 }, { 22081, 10, -4 }, { 23611, 10, -4 }, { 22861, 10, -4 }, { 28695, 10, -4 }, { 17586, 10, -4 }, { 19917, 10, -4 }, { -11146, 10, -4 }, { -18432, 10, -4 }, { -20757, 10, -4 }, { -35, 10, -1 }, { -41145, 10, -4 }, { -2692, 10, -4 }, { -8789, 10, -4 }, { -7095, 10, -4 }, { 1966, 10, -4 }, { -473, 10, -3 }, { -10589, 10, -4 }, { -24005, 10, -4 }, { -30244, 10, -4 }, { -35669, 10, -4 }, { 16706, 10, -4 }, { 10887, 10, -4 }, { -28568, 10, -4 }, { -8462, 10, -4 }, { -30943, 10, -4 }, { 9496, 10, -4 }, { 15376, 10, -4 }, { 25855, 10, -4 }, { 3694, 10, -4 }, { 2394, 10, -4 }, { 7755, 10, -4 }, { 26826, 10, -4 }, { 11482, 10, -4 }, { 3428, 10, -3 }, { 18998, 10, -4 }, { 29339, 10, -4 }, { 39429, 10, -4 }, { 22128, 10, -4 }, { 679, 10, -3 }, { 16047, 10, -4 } }, z { { 6613, 10, -4 }, { 36065, 10, -4 }, { 38256, 10, -4 }, { 8769, 10, -4 }, { 2097, 10, -4 }, { 6035, 10, -4 }, { -9265, 10, -4 }, { 4794, 10, -4 }, { -23677, 10, -4 }, { -8365, 10, -4 }, { 12278, 10, -4 }, { -24506, 10, -4 }, { 5855, 10, -4 }, { -4862, 10, -4 }, { -38762, 10, -4 }, { -16397, 10, -4 }, { -20986, 10, -4 }, { -4672, 10, -4 }, { 10557, 10, -4 }, { -17218, 10, -4 }, { -10298, 10, -4 }, { 16409, 10, -4 }, { 31282, 10, -4 }, { 5104, 10, -4 }, { 19614, 10, -4 }, { -8704, 10, -4 }, { -4667, 10, -4 }, { 10536, 10, -4 }, { -3015, 10, -4 }, { -5344, 10, -4 }, { 14873, 10, -4 }, { 485, 10, -3 }, { -27619, 10, -4 }, { -29973, 10, -4 }, { -1319, 10, -3 }, { -14145, 10, -4 }, { 22633, 10, -4 }, { -18094, 10, -4 }, { -20801, 10, -4 }, { 11161, 10, -4 }, { -2285, 10, -4 }, { 1762, 10, -4 }, { -45396, 10, -4 }, { -42634, 10, -4 }, { -39126, 10, -4 }, { -22763, 10, -4 }, { -17742, 10, -4 }, { -31945, 10, -4 }, { -9303, 10, -4 }, { -726, 10, -3 }, { 13137, 10, -4 }, { 15352, 10, -4 }, { -20717, 10, -4 }, { -8636, 10, -4 }, { 1163, 10, -3 }, { 14653, 10, -4 }, { 45739, 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 "009CADBB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 113933, 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 { 40654, 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 { "10708813 3 17681278758740212046", "12539773 59 16974744574169329989", "12788726 201 17485676786857041889", "13947920 24 17830483878837272124", "14932702 115 18337687367978644604", "20764821 26 18118107298225303047", "238918 7 17837444813241503939", "469060 322 16812695621099734950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 648, 10, -2 }, { 481, 10, -2 }, { 401, 10, -2 }, { 11, 10, -1 }, { 262, 10, -2 }, { 497, 10, -2 }, { -34, 10, -2 }, { -6, 10, 0 }, { -68, 10, -2 }, { -46, 10, -2 }, { -343, 10, -2 }, { -446, 10, -2 }, { -76, 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 { 856162, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2811, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 156, 108, 90, 143, 11, 149, 113, 92, 46, 112, 50, 41, 126, 139, 66, 62, 109, 103, 45, 147, 105, 164, 18, 148, 77, 31, 150, 25, 114, 154, 56, 14, 86, 2, 68, 122, 65, 104, 101, 163, 22, 116, 95, 161, 64, 58, 131, 60, 133, 71, 35, 79, 121, 89, 8, 146, 43, 102, 97, 36, 28, 158, 83, 21, 137, 78, 130, 39, 120, 157, 5, 72, 99, 144, 61, 88, 115, 51, 52, 13, 106, 70, 48, 15, 98, 67, 123, 162, 42, 141, 74, 29, 3, 132, 44, 75, 134, 93, 32, 136, 4, 34, 27, 59, 49, 23, 37, 85, 9, 73, 125, 142, 87, 111, 127, 76, 117, 151, 40, 16, 145, 100, 38, 135, 110, 119, 124, 94, 160, 118, 82, 54, 30, 81, 55, 47, 153, 96, 17, 63, 24, 138, 33, 129, 69, 6, 91, 152, 84, 159, 19, 107, 57, 128, 26, 140, 80, 7, 12, 10, 155, 20, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.68", "10 0.14", "11 -0.29", "13 -0.29", "14 -0.29", "16 -0.29", "17 0.28", "18 0.14", "2 -0.65", "20 -0.29", "21 -0.29", "22 0.06", "23 0.66", "3 -0.57", "37 0.15", "40 0.15", "41 0.15", "42 0.4", "46 0.15", "5 0.28", "53 0.15", "54 0.15", "57 0.5", "6 0.14", "8 0.14" } }, { 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 { 15, 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 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 18 19 21 22 hydrophobe", "5 7 9 10 12 13 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }