PC-Compounds ::= { { id { id cid 60158807 }, 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, 60 }, element { s, f, f, o, o, o, o, n, n, 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, 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, 1, 1, 2, 3, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 4, 5, 8, 15, 29, 35, 19, 28, 19, 13, 17, 14, 16, 18, 12, 22, 27, 12, 21, 14, 19, 36, 37, 38, 16, 39, 40, 41, 42, 20, 43, 44, 21, 45, 46, 23, 24, 22, 47, 25, 48, 26, 49, 29, 52, 29, 53, 30, 50, 51, 54, 55, 56, 31, 32, 33, 57, 34, 58, 35, 59, 35, 60 }, order { double, double, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 8, top 14, bottom 19, below 36, parity any, type tetrahedral } }, 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, 60 }, conformers { { x { { -35551, 10, -4 }, { -38167, 10, -4 }, { 41285, 10, -4 }, { -37485, 10, -4 }, { -47108, 10, -4 }, { -6254, 10, -4 }, { -28217, 10, -4 }, { -24635, 10, -4 }, { -3512, 10, -4 }, { 37414, 10, -4 }, { 29633, 10, -4 }, { 39677, 10, -4 }, { -12478, 10, -4 }, { -6875, 10, -4 }, { -26206, 10, -4 }, { -14465, 10, -4 }, { -22689, 10, -4 }, { 8613, 10, -4 }, { -16833, 10, -4 }, { -2682, 10, -3 }, { 21104, 10, -4 }, { 25892, 10, -4 }, { -3994, 10, -3 }, { -17533, 10, -4 }, { -4377, 10, -3 }, { -21364, 10, -4 }, { 46601, 10, -4 }, { -9029, 10, -4 }, { -34483, 10, -4 }, { 45179, 10, -4 }, { 50595, 10, -4 }, { 38449, 10, -4 }, { 49282, 10, -4 }, { 37136, 10, -4 }, { 42553, 10, -4 }, { -4476, 10, -4 }, { -1334, 10, -3 }, { 2198, 10, -4 }, { -23054, 10, -4 }, { -33355, 10, -4 }, { -10695, 10, -4 }, { -17908, 10, -4 }, { -12299, 10, -4 }, { -28475, 10, -4 }, { 8107, 10, -4 }, { 9809, 10, -4 }, { 22259, 10, -4 }, { -47278, 10, -4 }, { -727, 10, -3 }, { 56778, 10, -4 }, { 45046, 10, -4 }, { -53983, 10, -4 }, { -14134, 10, -4 }, { 2, 10, -2 }, { -12318, 10, -4 }, { -16603, 10, -4 }, { 5591, 10, -3 }, { 3416, 10, -3 }, { 53506, 10, -4 }, { 31889, 10, -4 } }, y { { 21464, 10, -4 }, { -53498, 10, -4 }, { -44845, 10, -4 }, { 28559, 10, -4 }, { 16746, 10, -4 }, { 3696, 10, -4 }, { 157, 10, -4 }, { 8492, 10, -4 }, { 30445, 10, -4 }, { 1695, 10, -3 }, { 30099, 10, -4 }, { 21887, 10, -4 }, { 9711, 10, -4 }, { 2378, 10, -3 }, { 31816, 10, -4 }, { 3917, 10, -3 }, { -911, 10, -4 }, { 38547, 10, -4 }, { 3962, 10, -4 }, { -14944, 10, -4 }, { 30188, 10, -4 }, { 2185, 10, -3 }, { -19111, 10, -4 }, { -23803, 10, -4 }, { -32136, 10, -4 }, { -36828, 10, -4 }, { 7604, 10, -4 }, { -1605, 10, -4 }, { -40994, 10, -4 }, { -6431, 10, -4 }, { -9745, 10, -4 }, { -16095, 10, -4 }, { -22721, 10, -4 }, { -29072, 10, -4 }, { -32385, 10, -4 }, { 3283, 10, -4 }, { 3002, 10, -3 }, { 22612, 10, -4 }, { 25777, 10, -4 }, { 39209, 10, -4 }, { 45801, 10, -4 }, { 45768, 10, -4 }, { -708, 10, -4 }, { 2359, 10, -4 }, { 4468, 10, -3 }, { 45565, 10, -4 }, { 19102, 10, -4 }, { -12316, 10, -4 }, { -20715, 10, -4 }, { 11317, 10, -4 }, { 7813, 10, -4 }, { -35383, 10, -4 }, { -43729, 10, -4 }, { -1267, 10, -4 }, { -12011, 10, -4 }, { 4482, 10, -4 }, { -2335, 10, -4 }, { -13641, 10, -4 }, { -25307, 10, -4 }, { -36596, 10, -4 } }, z { { -4151, 10, -4 }, { -462, 10, -4 }, { 6947, 10, -4 }, { 8344, 10, -4 }, { -11568, 10, -4 }, { 28184, 10, -4 }, { 21957, 10, -4 }, { -202, 10, -3 }, { -4286, 10, -4 }, { -7044, 10, -4 }, { 8099, 10, -4 }, { 5237, 10, -4 }, { 6471, 10, -4 }, { 8415, 10, -4 }, { -15201, 10, -4 }, { -8892, 10, -4 }, { -13388, 10, -4 }, { -2531, 10, -4 }, { 19586, 10, -4 }, { -994, 10, -3 }, { -2587, 10, -4 }, { -12378, 10, -4 }, { -122, 10, -2 }, { -4477, 10, -4 }, { -9001, 10, -4 }, { -1277, 10, -4 }, { -1303, 10, -3 }, { 41185, 10, -4 }, { -354, 10, -3 }, { -7686, 10, -4 }, { 4734, 10, -4 }, { -15162, 10, -4 }, { 9678, 10, -4 }, { -10219, 10, -4 }, { 2201, 10, -4 }, { 2603, 10, -4 }, { 14714, 10, -4 }, { 14505, 10, -4 }, { -23768, 10, -4 }, { -19008, 10, -4 }, { -16795, 10, -4 }, { -823, 10, -4 }, { -16919, 10, -4 }, { -22115, 10, -4 }, { 6564, 10, -4 }, { -10899, 10, -4 }, { -22181, 10, -4 }, { -16447, 10, -4 }, { -2691, 10, -4 }, { -11298, 10, -4 }, { -23885, 10, -4 }, { -10758, 10, -4 }, { 2971, 10, -4 }, { 47035, 10, -4 }, { 40406, 10, -4 }, { 46215, 10, -4 }, { 10644, 10, -4 }, { -24841, 10, -4 }, { 19342, 10, -4 }, { -16032, 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 "0395F35700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 761234, 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 { 40617, 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 { "10254770 206 17830155923508459274", "10928967 22 18266201473338397590", "11285246 1 17967527995369111971", "13165053 137 16821644147038659995", "14918310 93 14719352149105847522", "15219648 89 17195495023208086667", "15320467 1 18122339086816558126", "17909252 39 17978220892252792249", "19958102 18 18336529570003868165", "20764821 26 18336835199644139702", "20775438 99 17980721031190885677", "20775530 9 18129100202631601518", "21703447 108 18198051680816840108", "3383291 50 18122621656608391613", "345986 75 17129039436079859531", "354706 35 17464261904279220468", "4394409 98 17539944214048309054", "44344687 77 18042974366635156779", "463206 1 18411419467166024220", "469060 322 18121510316656831520", "5309563 4 18051133888940892086", "9981440 41 17616257979380501351" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6612, 10, -1 }, { 1097, 10, -2 }, { 703, 10, -2 }, { 218, 10, -2 }, { 942, 10, -2 }, { 38, 10, -1 }, { -278, 10, -2 }, { 768, 10, -2 }, { 264, 10, -2 }, { -28, 10, -1 }, { 144, 10, -2 }, { -93, 10, -2 }, { -18, 10, -2 }, { -83, 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 { 1395968, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 89, 32, 66, 103, 99, 53, 74, 46, 76, 80, 79, 65, 34, 77, 96, 8, 27, 98, 43, 44, 63, 92, 87, 100, 107, 69, 86, 101, 29, 67, 57, 70, 28, 105, 14, 59, 94, 31, 60, 54, 26, 5, 35, 82, 23, 36, 56, 61, 7, 104, 106, 20, 17, 52, 24, 48, 85, 68, 51, 18, 78, 91, 3, 97, 50, 83, 72, 22, 11, 25, 47, 39, 38, 42, 84, 10, 75, 15, 40, 41, 71, 55, 16, 19, 45, 93, 30, 33, 12, 6, 37, 81, 13, 9, 64, 21, 95, 90, 2, 58, 102, 73, 4, 62, 88, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.33", "10 0.31", "11 -0.23", "12 -0.42", "13 0.42", "14 0.27", "15 0.11", "16 0.27", "17 0.5", "18 0.45", "19 0.66", "2 -0.19", "20 -0.14", "21 0.05", "22 -0.3", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.4", "28 0.28", "29 0.19", "3 -0.19", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.19", "4 -0.65", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "52 0.15", "53 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.43", "60 0.15", "7 -0.57", "8 -0.85", "9 -0.81" } }, { 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 { 92, 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 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 9 cation", "5 10 11 12 21 22 rings", "6 20 23 24 25 26 29 rings", "6 30 31 32 33 34 35 rings", "7 1 8 9 13 14 15 16 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }