PC-Compound ::= { id { id cid 45039251 }, 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 }, element { 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, 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 }, isotope { { aid 41, value 2 }, { aid 42, value 2 }, { aid 48, value 2 }, { aid 49, value 2 }, { aid 50, value 2 } } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 7, 8, 9, 4, 11, 12, 5, 6, 26, 7, 27, 28, 8, 29, 30, 31, 32, 33, 34, 10, 35, 36, 13, 37, 38, 15, 16, 14, 18, 19, 17, 39, 40, 20, 41, 21, 42, 43, 44, 45, 23, 46, 24, 47, 22, 48, 22, 49, 50, 25, 51, 25, 52, 53 }, order { 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, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -2274, 10, -3 }, { 14694, 10, -4 }, { -27531, 10, -4 }, { -14291, 10, -4 }, { -5863, 10, -4 }, { -7319, 10, -4 }, { 8498, 10, -4 }, { 7094, 10, -4 }, { 28576, 10, -4 }, { 37828, 10, -4 }, { -38781, 10, -4 }, { -29946, 10, -4 }, { 52207, 10, -4 }, { -42919, 10, -4 }, { -49048, 10, -4 }, { -3925, 10, -3 }, { -42019, 10, -4 }, { 57347, 10, -4 }, { 60366, 10, -4 }, { -59785, 10, -4 }, { -49986, 10, -4 }, { -60254, 10, -4 }, { 70648, 10, -4 }, { 73666, 10, -4 }, { 78808, 10, -4 }, { -15, 10, -1 }, { -5613, 10, -4 }, { -10338, 10, -4 }, { -12849, 10, -4 }, { -7087, 10, -4 }, { 8506, 10, -4 }, { 14067, 10, -4 }, { 11723, 10, -4 }, { 7121, 10, -4 }, { 2961, 10, -3 }, { 31974, 10, -4 }, { 3498, 10, -3 }, { 36972, 10, -4 }, { -50935, 10, -4 }, { -45526, 10, -4 }, { -48764, 10, -4 }, { -31393, 10, -4 }, { -33848, 10, -4 }, { -40174, 10, -4 }, { -51361, 10, -4 }, { 51082, 10, -4 }, { 56471, 10, -4 }, { -67769, 10, -4 }, { -50363, 10, -4 }, { -68614, 10, -4 }, { 74649, 10, -4 }, { 80019, 10, -4 }, { 89163, 10, -4 } }, y { { 26326, 10, -4 }, { 1358, 10, -4 }, { 3441, 10, -4 }, { -223, 10, -3 }, { 2116, 10, -4 }, { 1658, 10, -4 }, { -3023, 10, -4 }, { -3454, 10, -4 }, { -3199, 10, -4 }, { 6164, 10, -4 }, { -5841, 10, -4 }, { 17474, 10, -4 }, { 1703, 10, -4 }, { 21369, 10, -4 }, { -517, 10, -3 }, { -15384, 10, -4 }, { 34851, 10, -4 }, { -7105, 10, -4 }, { 638, 10, -3 }, { -14045, 10, -4 }, { -24259, 10, -4 }, { -23588, 10, -4 }, { -11235, 10, -4 }, { 2251, 10, -4 }, { -6557, 10, -4 }, { -13192, 10, -4 }, { 13053, 10, -4 }, { -1604, 10, -4 }, { -2431, 10, -4 }, { 12513, 10, -4 }, { -13979, 10, -4 }, { 81, 10, -3 }, { 16, 10, -3 }, { -14427, 10, -4 }, { -13593, 10, -4 }, { -3125, 10, -4 }, { 6744, 10, -4 }, { 1641, 10, -3 }, { 21712, 10, -4 }, { 13957, 10, -4 }, { 215, 10, -3 }, { -15994, 10, -4 }, { 34928, 10, -4 }, { 42902, 10, -4 }, { 3706, 10, -3 }, { -10835, 10, -4 }, { 13229, 10, -4 }, { -13536, 10, -4 }, { -31677, 10, -4 }, { -30497, 10, -4 }, { -18098, 10, -4 }, { 5889, 10, -4 }, { -9774, 10, -4 } }, z { { -5413, 10, -4 }, { -3966, 10, -4 }, { -1589, 10, -4 }, { -2221, 10, -4 }, { 9773, 10, -4 }, { -15256, 10, -4 }, { 8618, 10, -4 }, { -15586, 10, -4 }, { -4691, 10, -4 }, { 3088, 10, -4 }, { -8, 10, -2 }, { -734, 10, -4 }, { 224, 10, -3 }, { 6295, 10, -4 }, { -10219, 10, -4 }, { 9361, 10, -4 }, { 13284, 10, -4 }, { 11756, 10, -4 }, { -8061, 10, -4 }, { -9475, 10, -4 }, { 10104, 10, -4 }, { 686, 10, -4 }, { 10973, 10, -4 }, { -8844, 10, -4 }, { 674, 10, -4 }, { -21, 10, -2 }, { 10648, 10, -4 }, { 1907, 10, -3 }, { -23804, 10, -4 }, { -16674, 10, -4 }, { 9383, 10, -4 }, { 17236, 10, -4 }, { -24852, 10, -4 }, { -15992, 10, -4 }, { -1296, 10, -4 }, { -15143, 10, -4 }, { 13661, 10, -4 }, { -774, 10, -4 }, { -1154, 10, -4 }, { 13912, 10, -4 }, { -18248, 10, -4 }, { 16841, 10, -4 }, { 20573, 10, -4 }, { 6097, 10, -4 }, { 18539, 10, -4 }, { 19815, 10, -4 }, { -15545, 10, -4 }, { -1682, 10, -3 }, { 18028, 10, -4 }, { 1265, 10, -4 }, { 1838, 10, -3 }, { -16866, 10, -4 }, { 62, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02AF3E9300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 760596, 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 { 30446, 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 17917424372126702714", "10066227 112 8286201643522118102", "10299344 5 18113900451596227890", "10595046 47 18186801375141652264", "10906281 52 13190882179108031589", "11007060 377 16950566610006860704", "11101153 10 18337396066085735493", "11315181 36 18113901580476093189", "11524674 6 17489589003884980583", "11646440 116 16702303468998393154", "12082328 90 18413389813889039004", "12091667 2 18059855060453069174", "12166972 35 17531247304801196436", "12236239 1 17822006527626545142", "13288520 33 18259983799434084623", "13540713 4 17558850407156990879", "13631057 29 18408881863138355923", "13782708 43 18131349743435309678", "14251764 18 18113900464575912948", "14856354 85 18271527597404477863", "15183329 4 17894628141718781650", "1577012 14 18187368701772606916", "15778101 99 18271812255036402401", "15876981 60 18333737896658738557", "17844677 252 18272370897369539632", "17980427 23 18187096043672789165", "18222031 100 16515396392017893180", "18681886 176 17677045870843225611", "18927931 339 18413109485331246071", "19489759 90 18409166606031004905", "20281389 69 12319743574455157434", "21033648 29 17489292071700155864", "21130935 74 18410007699090441178", "21150785 3 16298383591441896974", "21236236 1 18409449172219591633", "21315759 40 17822007602159477854", "21792961 116 17417816093458861128", "2303208 19 17561091289285115622", "23081809 10 18187087239596200692", "23522609 53 17896628131948332188", "23559900 14 17896315999014494325", "23569943 247 17169816792408166650", "24771293 8 11671480302765507210", "249057 25 18114190752208824436", "3009799 131 13767919139744523966", "3633792 109 16950556705416617887", "3663271 9 18335138675036065880", "4073 2 18338805515675447098", "497634 4 18040991834687846757", "5104073 3 18058456412933005602", "54039377 194 17531535403446152659", "563151 97 16009293311334510599", "5969126 39 18130498704888395605", "9996256 80 18259702281639400774" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 49866, 10, -2 }, { 2112, 10, -2 }, { 245, 10, -2 }, { 132, 10, -2 }, { 3348, 10, -2 }, { 173, 10, -2 }, { -8, 10, -2 }, { -719, 10, -2 }, { 151, 10, -2 }, { -655, 10, -2 }, { 95, 10, -2 }, { -2, 10, -2 }, { -3, 10, -2 }, { -119, 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 { 1042452, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2796, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 102, 8, 75, 6, 76, 118, 90, 110, 116, 108, 98, 122, 50, 82, 58, 45, 125, 26, 72, 67, 105, 89, 11, 94, 99, 51, 115, 64, 74, 88, 61, 121, 42, 126, 23, 91, 113, 15, 123, 63, 69, 18, 68, 14, 59, 107, 29, 104, 57, 73, 106, 43, 124, 96, 17, 25, 70, 95, 80, 101, 97, 100, 78, 93, 120, 35, 44, 46, 111, 85, 87, 49, 56, 41, 103, 5, 109, 48, 28, 77, 127, 83, 112, 84, 37, 27, 114, 86, 119, 31, 20, 55, 10, 24, 22, 4, 66, 34, 7, 117, 9, 79, 92, 19, 52, 47, 71, 62, 21, 65, 39, 60, 81, 36, 13, 32, 54, 40, 3, 12, 16, 30, 2, 33, 53, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.57", "10 0.14", "11 0.12", "12 0.57", "13 -0.14", "14 0.06", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.48", "4 0.3", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 1 acceptor", "1 17 hydrophobe", "1 2 cation", "6 11 15 16 20 21 22 rings", "6 13 18 19 23 24 25 rings", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 5, covalent-unit 1, tautomers 1 } }