PC-Compounds ::= { { id { id cid 18269405 }, 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, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 30 }, aid2 { 2, 3, 6, 14, 22, 23, 21, 8, 9, 17, 21, 49, 10, 31, 32, 11, 33, 34, 12, 35, 36, 13, 37, 38, 13, 39, 40, 41, 42, 15, 16, 18, 19, 17, 43, 20, 20, 44, 45, 46, 47, 48, 22, 50, 51, 24, 26, 25, 28, 27, 30, 29, 52, 29, 53, 54, 55, 56, 57, 58, 59, 60 }, order { double, double, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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, 60 }, conformers { { x { { -43643, 10, -4 }, { -54525, 10, -4 }, { -39539, 10, -4 }, { 4322, 10, -3 }, { 21704, 10, -4 }, { -46566, 10, -4 }, { 7124, 10, -4 }, { -60289, 10, -4 }, { -35473, 10, -4 }, { -65768, 10, -4 }, { -38111, 10, -4 }, { -60035, 10, -4 }, { -44772, 10, -4 }, { -29474, 10, -4 }, { -30918, 10, -4 }, { -16919, 10, -4 }, { -5558, 10, -4 }, { -19555, 10, -4 }, { -44349, 10, -4 }, { -6874, 10, -4 }, { 19572, 10, -4 }, { 31075, 10, -4 }, { 53873, 10, -4 }, { 59867, 10, -4 }, { 70661, 10, -4 }, { 58485, 10, -4 }, { 7537, 10, -3 }, { 5478, 10, -3 }, { 6928, 10, -3 }, { 77355, 10, -4 }, { -66862, 10, -4 }, { -60421, 10, -4 }, { -33181, 10, -4 }, { -26543, 10, -4 }, { -64021, 10, -4 }, { -76645, 10, -4 }, { -28457, 10, -4 }, { -44069, 10, -4 }, { -64118, 10, -4 }, { -63673, 10, -4 }, { -42136, 10, -4 }, { -40871, 10, -4 }, { -15769, 10, -4 }, { -20405, 10, -4 }, { -48826, 10, -4 }, { -43437, 10, -4 }, { -51021, 10, -4 }, { 1438, 10, -4 }, { 7254, 10, -4 }, { 29906, 10, -4 }, { 3071, 10, -3 }, { 53888, 10, -4 }, { 83777, 10, -4 }, { 62918, 10, -4 }, { 47247, 10, -4 }, { 50176, 10, -4 }, { 72956, 10, -4 }, { 8226, 10, -3 }, { 70126, 10, -4 }, { 85056, 10, -4 } }, y { { -8004, 10, -4 }, { -16716, 10, -4 }, { -6945, 10, -4 }, { -10643, 10, -4 }, { -18009, 10, -4 }, { 7697, 10, -4 }, { -9819, 10, -4 }, { 13087, 10, -4 }, { 17429, 10, -4 }, { 17138, 10, -4 }, { 31137, 10, -4 }, { 302, 10, -2 }, { 30794, 10, -4 }, { -12474, 10, -4 }, { -18878, 10, -4 }, { -9415, 10, -4 }, { -12838, 10, -4 }, { -22299, 10, -4 }, { -2227, 10, -3 }, { -19278, 10, -4 }, { -12442, 10, -4 }, { -7597, 10, -4 }, { -2281, 10, -4 }, { 4584, 10, -4 }, { 13034, 10, -4 }, { -841, 10, -4 }, { 14546, 10, -4 }, { 2922, 10, -4 }, { 761, 10, -3 }, { 20571, 10, -4 }, { 5389, 10, -4 }, { 21398, 10, -4 }, { 18646, 10, -4 }, { 13688, 10, -4 }, { 9102, 10, -4 }, { 18314, 10, -4 }, { 36287, 10, -4 }, { 37258, 10, -4 }, { 31771, 10, -4 }, { 38563, 10, -4 }, { 40055, 10, -4 }, { 22534, 10, -4 }, { -4402, 10, -4 }, { -27338, 10, -4 }, { -30761, 10, -4 }, { -25393, 10, -4 }, { -13604, 10, -4 }, { -22236, 10, -4 }, { -5113, 10, -4 }, { 3208, 10, -4 }, { -12748, 10, -4 }, { -6248, 10, -4 }, { 21076, 10, -4 }, { 164, 10, -4 }, { -4963, 10, -4 }, { 12228, 10, -4 }, { 877, 10, -3 }, { 13673, 10, -4 }, { 26721, 10, -4 }, { 27357, 10, -4 } }, z { { 1208, 10, -3 }, { 8181, 10, -4 }, { 2592, 10, -3 }, { 1364, 10, -4 }, { -11381, 10, -4 }, { 5925, 10, -4 }, { 5225, 10, -4 }, { 769, 10, -3 }, { 7691, 10, -4 }, { -5952, 10, -4 }, { 1514, 10, -4 }, { -11421, 10, -4 }, { -12236, 10, -4 }, { 2541, 10, -4 }, { -9677, 10, -4 }, { 7593, 10, -4 }, { 259, 10, -4 }, { -17012, 10, -4 }, { -15273, 10, -4 }, { -12046, 10, -4 }, { -652, 10, -4 }, { 7904, 10, -4 }, { 3714, 10, -4 }, { -6766, 10, -4 }, { -4179, 10, -4 }, { 16738, 10, -4 }, { 8864, 10, -4 }, { -2073, 10, -3 }, { 19323, 10, -4 }, { -15201, 10, -4 }, { 11878, 10, -4 }, { 14818, 10, -4 }, { 18334, 10, -4 }, { 2656, 10, -4 }, { -13216, 10, -4 }, { -515, 10, -3 }, { 624, 10, -4 }, { 8396, 10, -4 }, { -21483, 10, -4 }, { -5318, 10, -4 }, { -175, 10, -2 }, { -18296, 10, -4 }, { 17168, 10, -4 }, { -26606, 10, -4 }, { -10026, 10, -4 }, { -25756, 10, -4 }, { -15515, 10, -4 }, { -18291, 10, -4 }, { 14249, 10, -4 }, { 9421, 10, -4 }, { 17565, 10, -4 }, { 2496, 10, -3 }, { 11055, 10, -4 }, { -27519, 10, -4 }, { -21627, 10, -4 }, { -24208, 10, -4 }, { 29477, 10, -4 }, { -22144, 10, -4 }, { -20659, 10, -4 }, { -11369, 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 "0116C4DD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 870587, 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 { 40626, 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 { "10 15 18259988158519857241", "10076449 9 17917988417740136435", "10369192 42 17417821630204579059", "10454371 7 17846774118322705965", "10554248 39 17560238008022149902", "10816530 145 16732703865852444181", "11135926 11 17131843040602369126", "11991303 11 17274816990947134711", "12760667 363 10737296731840033609", "13668630 136 10015590502149868552", "13782708 43 8718825388438591746", "13911987 19 17703222919893268459", "14904525 67 18335138756709997212", "15183329 4 18272652385320413412", "15575132 122 18342459248596016918", "1577012 14 18260266365606554590", "17913733 40 15647047132167968008", "19427546 20 18201150053260895263", "20281389 69 18343865520005479618", "21302155 148 18409168775264185980", "21424621 283 18261111876868423058", "22122407 14 17968670418469297068", "22956985 138 17179142094374107563", "23081809 10 18411129269417106410", "23559900 14 15913325849282832466", "25122255 55 8286193950997755452", "2748736 6 18337666413086700240", "312425 54 16081374055146022240", "3663271 9 17313104172565495634", "392239 28 16081089298693094726", "439807 62 11024102157432422109", "44249763 50 18059840792993860824", "44802255 64 18273217512606613255", "4938544 92 18334575759189597211", "5104073 3 14201661032231043878" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5878, 10, -1 }, { 235, 10, -1 }, { 325, 10, -2 }, { 187, 10, -2 }, { 3328, 10, -2 }, { 179, 10, -2 }, { 1, 10, -1 }, { 169, 10, -1 }, { 54, 10, -2 }, { -587, 10, -2 }, { -145, 10, -2 }, { 82, 10, -2 }, { -15, 10, -2 }, { 5, 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 { 1223605, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3338, 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 { 2, 12, 58, 54, 21, 126, 100, 90, 128, 24, 99, 106, 95, 63, 117, 88, 52, 111, 80, 113, 71, 44, 119, 59, 98, 130, 103, 101, 87, 86, 77, 11, 29, 20, 19, 125, 60, 5, 110, 124, 85, 82, 22, 89, 10, 55, 78, 45, 14, 93, 112, 46, 121, 61, 92, 75, 35, 34, 28, 70, 129, 109, 23, 73, 115, 94, 42, 81, 120, 105, 96, 67, 91, 16, 108, 32, 50, 31, 4, 68, 47, 6, 3, 51, 65, 114, 56, 84, 127, 26, 104, 74, 64, 62, 122, 37, 7, 49, 25, 83, 57, 66, 36, 39, 43, 116, 1, 48, 107, 40, 17, 13, 76, 18, 123, 72, 53, 33, 9, 27, 8, 69, 118, 15, 102, 38, 41, 30, 79, 97 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.45", "14 -0.01", "15 -0.14", "16 -0.15", "17 0.12", "18 -0.15", "19 0.14", "2 -0.65", "20 -0.15", "21 0.57", "22 0.34", "23 0.08", "24 -0.14", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.65", "30 0.14", "4 -0.36", "43 0.15", "44 0.15", "48 0.15", "49 0.37", "5 -0.57", "52 0.15", "53 0.15", "57 0.15", "6 -0.85", "7 -0.55", "8 0.36", "9 0.36" } }, { 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 { 84, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 14 15 16 17 18 20 rings", "6 23 24 25 26 27 29 rings", "7 6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 30, 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 2 } } }