PC-Compounds ::= { { id { id cid 70269237 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 12, 12, 13, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30 }, aid2 { 17, 20, 13, 28, 14, 29, 15, 16, 33, 9, 15, 11, 15, 11, 40, 41, 9, 10, 11, 12, 13, 31, 14, 32, 14, 18, 19, 21, 22, 21, 34, 22, 35, 23, 36, 37, 38, 39, 24, 25, 26, 42, 27, 43, 30, 44, 30, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 44134, 10, -4 }, { -71423, 10, -4 }, { -49454, 10, -4 }, { -5667, 10, -4 }, { -20078, 10, -4 }, { -28744, 10, -4 }, { -51933, 10, -4 }, { -43782, 10, -4 }, { -32589, 10, -4 }, { -56818, 10, -4 }, { -41136, 10, -4 }, { -3484, 10, -3 }, { -58777, 10, -4 }, { -47773, 10, -4 }, { -18835, 10, -4 }, { 6943, 10, -4 }, { 31943, 10, -4 }, { 17996, 10, -4 }, { 8392, 10, -4 }, { 55009, 10, -4 }, { 30496, 10, -4 }, { 20891, 10, -4 }, { 67421, 10, -4 }, { 70629, 10, -4 }, { 75749, 10, -4 }, { 82166, 10, -4 }, { 87287, 10, -4 }, { -77069, 10, -4 }, { -50633, 10, -4 }, { 90495, 10, -4 }, { -65599, 10, -4 }, { -2634, 10, -3 }, { -5353, 10, -4 }, { 16986, 10, -4 }, { 182, 10, -4 }, { 56775, 10, -4 }, { 53047, 10, -4 }, { 38628, 10, -4 }, { 21985, 10, -4 }, { -60074, 10, -4 }, { -49377, 10, -4 }, { 64211, 10, -4 }, { 73347, 10, -4 }, { 84662, 10, -4 }, { 93769, 10, -4 }, { -77786, 10, -4 }, { -71082, 10, -4 }, { -87134, 10, -4 }, { -51978, 10, -4 }, { -59333, 10, -4 }, { -41544, 10, -4 }, { 99476, 10, -4 } }, y { { 1194, 10, -4 }, { 15538, 10, -4 }, { 32533, 10, -4 }, { -23448, 10, -4 }, { -4934, 10, -4 }, { -27418, 10, -4 }, { -31343, 10, -4 }, { -8502, 10, -4 }, { -25, 10, -4 }, { -3258, 10, -4 }, { -22168, 10, -4 }, { 13719, 10, -4 }, { 10517, 10, -4 }, { 19012, 10, -4 }, { -18361, 10, -4 }, { -17211, 10, -4 }, { -485, 10, -3 }, { -23513, 10, -4 }, { -473, 10, -3 }, { -5796, 10, -4 }, { -17333, 10, -4 }, { 145, 10, -3 }, { 2567, 10, -4 }, { 11636, 10, -4 }, { 127, 10, -3 }, { 1941, 10, -3 }, { 9044, 10, -4 }, { 17895, 10, -4 }, { 38993, 10, -4 }, { 18114, 10, -4 }, { -9656, 10, -4 }, { 20523, 10, -4 }, { -3351, 10, -3 }, { -3324, 10, -3 }, { 334, 10, -4 }, { -15375, 10, -4 }, { -7651, 10, -4 }, { -22822, 10, -4 }, { 1113, 10, -3 }, { -29035, 10, -4 }, { -41144, 10, -4 }, { 1276, 10, -3 }, { -5744, 10, -4 }, { 26478, 10, -4 }, { 8039, 10, -4 }, { 8539, 10, -4 }, { 25184, 10, -4 }, { 21944, 10, -4 }, { 49705, 10, -4 }, { 35213, 10, -4 }, { 37518, 10, -4 }, { 24169, 10, -4 } }, z { { -2451, 10, -4 }, { 926, 10, -4 }, { 31, 10, -3 }, { -1109, 10, -4 }, { -656, 10, -4 }, { -452, 10, -4 }, { 226, 10, -4 }, { 41, 10, -4 }, { -272, 10, -4 }, { 441, 10, -4 }, { -7, 10, -3 }, { -174, 10, -4 }, { 531, 10, -4 }, { 224, 10, -4 }, { -725, 10, -4 }, { -1449, 10, -4 }, { -212, 10, -3 }, { 4272, 10, -4 }, { -7505, 10, -4 }, { 3588, 10, -4 }, { 3937, 10, -4 }, { -7841, 10, -4 }, { 2492, 10, -4 }, { 12591, 10, -4 }, { -8622, 10, -4 }, { 11576, 10, -4 }, { -9637, 10, -4 }, { 13816, 10, -4 }, { -1235, 10, -3 }, { 462, 10, -4 }, { 593, 10, -4 }, { -403, 10, -4 }, { 231, 10, -4 }, { 9023, 10, -4 }, { -12468, 10, -4 }, { -1482, 10, -4 }, { 14233, 10, -4 }, { 8555, 10, -4 }, { -12656, 10, -4 }, { 5779, 10, -4 }, { -155, 10, -4 }, { 21289, 10, -4 }, { -16569, 10, -4 }, { 19436, 10, -4 }, { -18294, 10, -4 }, { 19453, 10, -4 }, { 1937, 10, -3 }, { 12458, 10, -4 }, { -10617, 10, -4 }, { -17812, 10, -4 }, { -18269, 10, -4 }, { -329, 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 "0430393500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1349565, 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 { 50783, 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 18260269633243217393", "10369192 42 18131633362027631781", "10411042 1 17834677472263614871", "10930396 42 17603310354602871273", "11315181 36 18114178683377108831", "11409948 8 18336559266198712193", "11578821 258 18059012904000004064", "11991303 11 16271920571691642172", "12107183 9 17901375702275557251", "125118 31 18337391651998246732", "12539765 74 18342748442557744278", "12741549 16 14417855839559998335", "12838862 33 18334564729787447445", "13383665 225 18115042861752937876", "13726171 33 18194405494665617105", "13911987 19 16702303446954292391", "14251764 18 17895190052327306506", "14394314 77 18409167705553773377", "14512766 119 18338238167517175276", "14598715 104 18130493220030588072", "14849402 71 17896043303431355580", "14919807 6 18341625768286801076", "14933364 13 18343021125567191350", "15183329 4 13830134997165896260", "15198563 99 16271664312658402208", "15328684 2 18041260128868830232", "15461852 350 17632572790453387031", "15510800 12 10809343300164449200", "15604295 49 18199181975177392432", "1577012 14 18409162212744178530", "16126227 98 18412266112625728105", "16989713 51 17488171793816509103", "16994733 274 18260543433989310592", "18603816 31 13479144527418607073", "19302320 297 18187653517828185844", "20105231 36 11887661910952513005", "21307412 95 9943226110388465097", "21424621 283 18334575746520986482", "21756936 100 18342451577616063327", "23522609 53 17458923625629981404", "23576562 1 16701158932532549345", "24771293 8 18261392295715448900", "306946 40 17131539632145173568", "3178227 256 14707208829846821934", "3663271 9 18186513315938366562", "4073 2 18260271849790201562", "44249763 50 17631152230437056650", "44280117 145 17845370119473598631", "44802255 64 17703791452524220278", "4516262 110 18114736050026065167", "4938544 92 18410853278385191135", "5080951 261 16009033938439380387", "5104073 3 18114179700909994107", "5470011 282 12823002154354221512", "5718773 13 8718820994644603154", "5758199 1 18186519912976399834", "5937810 71 17775294837025267216", "59567204 34 18412545418438479073", "636775 72 18412824698365551056", "9689198 14 18202565090566025236", "9831232 110 18129669591871057142" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57985, 10, -2 }, { 2796, 10, -2 }, { 352, 10, -2 }, { 95, 10, -2 }, { 4181, 10, -2 }, { 84, 10, -2 }, { 7, 10, -2 }, { 2201, 10, -2 }, { 337, 10, -2 }, { -647, 10, -2 }, { -23, 10, -2 }, { 62, 10, -2 }, { 49, 10, -2 }, { 69, 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 { 1269823, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3118, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 205, 111, 223, 49, 214, 65, 102, 138, 175, 103, 67, 122, 129, 7, 86, 114, 156, 107, 192, 98, 189, 226, 119, 136, 85, 131, 216, 21, 149, 68, 22, 99, 59, 123, 218, 19, 137, 221, 168, 29, 15, 194, 239, 150, 53, 220, 233, 225, 46, 109, 197, 106, 155, 62, 185, 132, 188, 234, 54, 60, 56, 219, 177, 199, 105, 153, 25, 190, 181, 95, 171, 211, 115, 48, 126, 161, 72, 134, 184, 157, 38, 236, 159, 217, 140, 71, 176, 94, 96, 80, 27, 135, 88, 183, 118, 120, 169, 196, 91, 26, 232, 116, 146, 182, 10, 69, 242, 81, 121, 3, 124, 16, 167, 87, 61, 117, 235, 222, 104, 186, 241, 165, 143, 231, 127, 164, 84, 90, 125, 160, 64, 63, 28, 173, 166, 191, 148, 141, 13, 240, 163, 70, 78, 210, 6, 227, 213, 37, 47, 145, 45, 35, 158, 209, 206, 200, 42, 212, 74, 4, 198, 130, 207, 50, 224, 79, 229, 237, 162, 32, 193, 12, 208, 230, 133, 33, 170, 8, 113, 75, 187, 39, 147, 5, 139, 30, 128, 112, 203, 40, 52, 195, 82, 77, 55, 110, 51, 57, 178, 17, 76, 154, 179, 174, 100, 24, 9, 204, 20, 180, 238, 2, 228, 73, 14, 43, 108, 244, 34, 142, 92, 11, 172, 97, 66, 202, 152, 18, 201, 215, 93, 36, 58, 41, 101, 31, 151, 243, 144, 44, 83, 23, 245, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 -0.15", "11 0.41", "12 -0.15", "13 0.08", "14 0.08", "15 0.72", "16 0.1", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.42", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.36", "30 -0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.6", "40 0.4", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.62", "52 0.15", "6 -0.62", "7 -0.9", "9 0.31" } }, { 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 { 7, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 7 donor", "4 4 5 6 15 cation", "6 16 17 18 19 21 22 rings", "6 23 24 25 26 27 30 rings", "6 5 6 8 9 11 15 rings", "6 8 9 10 12 13 14 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 12 } } }