PC-Compounds ::= { { id { id cid 9548877 }, 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, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 22, 22, 22 }, aid2 { 2, 11, 53, 19, 54, 19, 6, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 19, 36, 37, 18, 38, 15, 16, 39, 40, 17, 41, 42, 20, 43, 44, 22, 45, 46, 21, 47, 21, 48, 49, 50, 51, 52 }, order { 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, 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 11, above 1, top 9, bottom 13, below 35, parity clockwise, type tetrahedral }, planar { left 13, ltop 11, lbottom 38, right 18, rtop 47, rbottom 21, parity opposite, type planar }, planar { left 20, ltop 16, lbottom 48, right 21, rtop 18, rbottom 49, 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 }, conformers { { x { { -47098, 10, -4 }, { -56584, 10, -4 }, { 59485, 10, -4 }, { 61521, 10, -4 }, { 333, 10, -4 }, { 14682, 10, -4 }, { -9679, 10, -4 }, { 20558, 10, -4 }, { -23915, 10, -4 }, { 35092, 10, -4 }, { -34269, 10, -4 }, { 4067, 10, -3 }, { -31624, 10, -4 }, { -11854, 10, -4 }, { -56, 10, -3 }, { -25525, 10, -4 }, { 13099, 10, -4 }, { -299, 10, -2 }, { 54884, 10, -4 }, { -25911, 10, -4 }, { -27714, 10, -4 }, { 24312, 10, -4 }, { -2723, 10, -4 }, { 177, 10, -4 }, { 15056, 10, -4 }, { 21105, 10, -4 }, { -9396, 10, -4 }, { -6799, 10, -4 }, { 1459, 10, -3 }, { 19858, 10, -4 }, { -26783, 10, -4 }, { -24244, 10, -4 }, { 41223, 10, -4 }, { 35724, 10, -4 }, { -34216, 10, -4 }, { 405, 10, -2 }, { 34549, 10, -4 }, { -31392, 10, -4 }, { -9478, 10, -4 }, { -12452, 10, -4 }, { -2968, 10, -4 }, { 201, 10, -4 }, { -33055, 10, -4 }, { -28346, 10, -4 }, { 12526, 10, -4 }, { 15619, 10, -4 }, { -3023, 10, -3 }, { -24467, 10, -4 }, { -27599, 10, -4 }, { 22213, 10, -4 }, { 25543, 10, -4 }, { 33777, 10, -4 }, { -59372, 10, -4 }, { 68732, 10, -4 } }, y { { 23351, 10, -4 }, { 1418, 10, -3 }, { -6647, 10, -4 }, { 7342, 10, -4 }, { 35868, 10, -4 }, { 31687, 10, -4 }, { 24324, 10, -4 }, { 20397, 10, -4 }, { 29026, 10, -4 }, { 17086, 10, -4 }, { 17745, 10, -4 }, { 6409, 10, -4 }, { 6682, 10, -4 }, { -42582, 10, -4 }, { -32218, 10, -4 }, { -36425, 10, -4 }, { -38288, 10, -4 }, { -6131, 10, -4 }, { 2732, 10, -4 }, { -29758, 10, -4 }, { -1675, 10, -3 }, { -28031, 10, -4 }, { 43828, 10, -4 }, { 40179, 10, -4 }, { 28678, 10, -4 }, { 40537, 10, -4 }, { 19836, 10, -4 }, { 16564, 10, -4 }, { 11293, 10, -4 }, { 23234, 10, -4 }, { 37058, 10, -4 }, { 33531, 10, -4 }, { 26157, 10, -4 }, { 13635, 10, -4 }, { 13982, 10, -4 }, { 10127, 10, -4 }, { -2639, 10, -4 }, { 9446, 10, -4 }, { -50308, 10, -4 }, { -47622, 10, -4 }, { -24511, 10, -4 }, { -27161, 10, -4 }, { -44402, 10, -4 }, { -29608, 10, -4 }, { -43432, 10, -4 }, { -45882, 10, -4 }, { -8667, 10, -4 }, { -3644, 10, -3 }, { -13839, 10, -4 }, { -20337, 10, -4 }, { -23149, 10, -4 }, { -32866, 10, -4 }, { 9982, 10, -4 }, { -9246, 10, -4 } }, z { { 738, 10, -4 }, { -5307, 10, -4 }, { 12835, 10, -4 }, { -5004, 10, -4 }, { -353, 10, -3 }, { -692, 10, -3 }, { -425, 10, -3 }, { 1608, 10, -4 }, { -1108, 10, -4 }, { -1812, 10, -4 }, { -2072, 10, -4 }, { 7591, 10, -4 }, { 777, 10, -3 }, { -5714, 10, -4 }, { -6045, 10, -4 }, { -2512, 10, -4 }, { -9347, 10, -4 }, { 4174, 10, -4 }, { 4159, 10, -4 }, { 10955, 10, -4 }, { 13726, 10, -4 }, { -9936, 10, -4 }, { -10429, 10, -4 }, { 6556, 10, -4 }, { -17467, 10, -4 }, { -6016, 10, -4 }, { -14251, 10, -4 }, { 2912, 10, -4 }, { 336, 10, -4 }, { 12182, 10, -4 }, { -8022, 10, -4 }, { 8905, 10, -4 }, { -1117, 10, -4 }, { -12206, 10, -4 }, { -12393, 10, -4 }, { 17897, 10, -4 }, { 6983, 10, -4 }, { 18291, 10, -4 }, { 1708, 10, -4 }, { -15437, 10, -4 }, { -13473, 10, -4 }, { 3651, 10, -4 }, { -2544, 10, -4 }, { -1059, 10, -3 }, { -19015, 10, -4 }, { -185, 10, -3 }, { -6369, 10, -4 }, { 19437, 10, -4 }, { 24216, 10, -4 }, { -17431, 10, -4 }, { -228, 10, -4 }, { -12543, 10, -4 }, { 3011, 10, -4 }, { 10844, 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 "0091B44D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 77243, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25428, 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 { "10483366 6 18268412711961410127", "11014199 57 17690839386596825970", "12100795 323 18411698760040976658", "12555020 224 18261382378499442125", "13402501 40 18339081480240265268", "1361 2 18340200779214890783", "14117953 113 18341056336579500119", "14647877 51 18053387596216220862", "15003188 8 18413101741262637514", "19930381 70 18049725118667480445", "20531524 4 18196399007524100766", "20621476 51 18124314071365338307", "21344244 246 18339631253998875071", "238918 7 18273214180112683894", "3246872 21 17042608089893565396", "373842 8 18336825278259792362", "508706 21 18341900731244485446", "532947 4 18266178332170839589", "9543594 6 18196090178174844984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42927, 10, -2 }, { 1134, 10, -2 }, { 685, 10, -2 }, { 106, 10, -2 }, { 1317, 10, -2 }, { 426, 10, -2 }, { -19, 10, -2 }, { -34, 10, -1 }, { -244, 10, -2 }, { -404, 10, -2 }, { 213, 10, -2 }, { 15, 10, -2 }, { 57, 10, -2 }, { 73, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 801218, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2671, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 170, 19, 98, 108, 109, 71, 147, 18, 65, 17, 52, 85, 133, 46, 60, 161, 2, 58, 68, 135, 140, 4, 156, 172, 66, 24, 34, 122, 11, 9, 118, 48, 100, 88, 90, 94, 62, 153, 38, 72, 99, 103, 27, 142, 117, 49, 119, 81, 160, 33, 69, 116, 139, 35, 43, 154, 28, 128, 143, 41, 173, 91, 111, 148, 134, 125, 127, 106, 112, 7, 174, 86, 168, 40, 21, 169, 167, 105, 15, 96, 95, 23, 165, 175, 64, 157, 149, 39, 131, 55, 166, 163, 37, 93, 67, 80, 56, 26, 162, 76, 97, 115, 45, 87, 129, 155, 6, 54, 84, 25, 120, 137, 32, 1, 53, 114, 20, 104, 30, 145, 16, 47, 13, 89, 57, 123, 126, 164, 110, 5, 59, 61, 144, 79, 124, 132, 159, 141, 121, 77, 107, 130, 31, 171, 73, 14, 36, 51, 63, 12, 75, 8, 10, 151, 29, 146, 78, 102, 44, 113, 138, 101, 158, 150, 50, 92, 70, 22, 83, 152, 82, 74, 42, 136 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.28", "11 0.42", "12 0.06", "13 -0.29", "16 0.14", "18 -0.15", "19 0.66", "2 -0.4", "20 -0.29", "21 -0.15", "3 -0.65", "38 0.15", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "53 0.4", "54 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "5", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 19 anion", "5 14 15 16 17 20 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }