PC-Compounds ::= { { id { id cid 60510736 }, 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, 61, 62, 63 }, element { s, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 3, 4, 8, 26, 24, 9, 10, 13, 11, 12, 14, 21, 24, 51, 31, 60, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 15, 40, 41, 16, 42, 43, 17, 18, 44, 45, 46, 19, 47, 20, 48, 21, 49, 21, 50, 23, 24, 54, 55, 25, 52, 53, 27, 28, 29, 30, 29, 56, 30, 57, 58, 59, 61, 62, 63 }, order { double, double, 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, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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, 61, 62, 63 }, conformers { { x { { 8933, 10, -3 }, { 5497, 10, -4 }, { 97592, 10, -4 }, { 92728, 10, -4 }, { -64099, 10, -4 }, { -86187, 10, -4 }, 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67144, 10, -4 }, { 75074, 10, -4 }, { 86846, 10, -4 }, { 87108, 10, -4 }, { 72952, 10, -4 }, { 8812, 10, -3 } }, y { { 8227, 10, -4 }, { -6185, 10, -4 }, { -2772, 10, -4 }, { 21878, 10, -4 }, { -504, 10, -3 }, { 13102, 10, -4 }, { -8195, 10, -4 }, { 7354, 10, -4 }, { 3241, 10, -4 }, { -8059, 10, -4 }, { 16131, 10, -4 }, { 483, 10, -3 }, { -17343, 10, -4 }, { 25398, 10, -4 }, { -14917, 10, -4 }, { 22363, 10, -4 }, { -14533, 10, -4 }, { -13058, 10, -4 }, { -12292, 10, -4 }, { -10816, 10, -4 }, { -10434, 10, -4 }, { -4031, 10, -4 }, { -18, 10, -2 }, { -6131, 10, -4 }, { 702, 10, -4 }, { 5329, 10, -4 }, { 13725, 10, -4 }, { -10007, 10, -4 }, { 16039, 10, -4 }, { -7694, 10, -4 }, { -5013, 10, -4 }, { 6172, 10, -4 }, { -2263, 10, -4 }, { -14337, 10, -4 }, { -1365, 10, -3 }, { 22378, 10, -4 }, { 2176, 10, -3 }, { 1691, 10, -4 }, { 10358, 10, -4 }, { -24617, 10, -4 }, { -22343, 10, -4 }, { 31243, 10, -4 }, { 3169, 10, -3 }, { 18742, 10, -4 }, { 15048, 10, -4 }, { 31535, 10, -4 }, { -15961, 10, -4 }, { -13332, 10, -4 }, { -12018, 10, -4 }, { -9446, 10, -4 }, { -801, 10, -3 }, { -10465, 10, -4 }, { 6675, 10, -4 }, { 4619, 10, -4 }, { -12823, 10, -4 }, { 22144, 10, -4 }, { -20199, 10, -4 }, { 26255, 10, -4 }, { -16187, 10, -4 }, { 16033, 10, -4 }, { -13874, 10, -4 }, { -4952, 10, -4 }, { -5518, 10, -4 } }, z { { 2434, 10, -4 }, { -18666, 10, -4 }, { -2375, 10, -4 }, { -135, 10, -3 }, { -366, 10, -4 }, { 397, 10, -3 }, { 4013, 10, -4 }, { 19479, 10, -4 }, { 1173, 10, -3 }, { -542, 10, -3 }, { 9005, 10, -4 }, { -8132, 10, -4 }, { 2252, 10, -4 }, { 1364, 10, -4 }, { 2722, 10, -4 }, { -3169, 10, -4 }, { 1499, 10, -3 }, { -9119, 10, -4 }, { 15419, 10, -4 }, { -8691, 10, -4 }, { 3579, 10, -4 }, { -2154, 10, -4 }, { -14009, 10, -4 }, { -6705, 10, -4 }, { -9913, 10, -4 }, { -234, 10, -3 }, { -7539, 10, -4 }, { -8498, 10, -4 }, { -3753, 10, -4 }, { -4712, 10, -4 }, { 25954, 10, -4 }, { 15104, 10, -4 }, { 19964, 10, -4 }, { 1702, 10, -4 }, { -14829, 10, -4 }, { 187, 10, -3 }, { 1839, 10, -3 }, { -11482, 10, -4 }, { -16382, 10, -4 }, { -581, 10, -3 }, { 11399, 10, -4 }, { 10627, 10, -4 }, { -6112, 10, -4 }, { -13488, 10, -4 }, { 3368, 10, -4 }, { -2832, 10, -4 }, { 2429, 10, -3 }, { -18734, 10, -4 }, { 25051, 10, -4 }, { -18265, 10, -4 }, { 13335, 10, -4 }, { -2075, 10, -3 }, { -20051, 10, -4 }, { 4584, 10, -4 }, { 3601, 10, -4 }, { -8573, 10, -4 }, { -1029, 10, -3 }, { -1878, 10, -4 }, { -3627, 10, -4 }, { 2474, 10, -3 }, { 20459, 10, -4 }, { 26843, 10, -4 }, { 36009, 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 "039B521000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 61013, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50766, 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 { "10076449 9 12967129402735063467", "10299344 5 10809338958099861150", "10429389 143 18131635586314366249", "10533779 47 16298385712854756408", "11135926 11 15791720940860382299", "11315181 36 16630533955470880259", "11456790 92 17676496063891104901", "11463208 3 8358262548727013456", "12013929 2 18131638877288119382", "12089408 11 17168146775483440566", "12539745 222 11314307249191183351", "12838862 33 16845850192156206278", "13553643 46 18341898493187209848", "14150023 24 18060421322085707246", "14344974 52 17917706925514692589", "14429380 56 15985101933973073184", "14444916 359 13406792229071156137", "14671636 106 10087634897579423709", "15061470 23 18412263961506807524", "15461852 350 12103850051082954075", "15554971 5 18114183093970736703", "15979999 66 16271924909440013993", "1754911 235 14764351539314980370", "1818759 1 12973602231618588760", "18335252 98 11025796496329241321", "20105231 36 12757150182041421905", "21095086 128 9295291629678356798", "21130935 74 16878796052843960890", "21150785 3 12031794664921927494", "21267235 1 12973601153513674358", "21362267 2 16988265565621395408", "21362267 313 18336824191938716322", "21781055 127 17241060811785819214", "21792934 111 18202279191931326696", "21927370 108 13840264771791113903", "23389318 12 14117796920893836961", "23576562 1 15697422451311322929", "246663 6 11674875602232754694", "306946 40 17917705794883700857", "3178227 256 14490480789702183751", "4093350 32 18114463379289492410", "4339292 15 17916020347798819151", "44280117 145 18268431412133219191", "4516262 110 17132115758667686646", "45377200 153 9655283831446750125", "4760202 170 17775278378563123104", "4874694 18 18060703883377809702", "5381727 24 17458350763098106643", "54039377 194 10807926065074992913", "58260988 521 12179847204384620195", "5937810 71 17632025127291359873", "6057620 51 11455899061547903246", "6201320 215 18115017503591509509", "636775 72 18413112736980730681", "636775 8 10952043456321469661", "9937071 3 14273728556766461192", "9995097 26 8646767790063284148" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60428, 10, -2 }, { 4122, 10, -2 }, { 203, 10, -2 }, { 153, 10, -2 }, { 69, 10, -2 }, { 94, 10, -2 }, { 67, 10, -2 }, { 2614, 10, -2 }, { 751, 10, -2 }, { -371, 10, -2 }, { 17, 10, -2 }, { 218, 10, -2 }, { -32, 10, -2 }, { -34, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1243042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3481, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 135, 18, 87, 97, 126, 63, 140, 12, 34, 145, 107, 121, 38, 116, 8, 74, 128, 96, 94, 90, 56, 61, 88, 108, 103, 143, 137, 138, 9, 146, 7, 33, 45, 120, 124, 24, 57, 125, 60, 141, 20, 41, 89, 30, 115, 26, 113, 35, 70, 36, 80, 130, 73, 59, 42, 22, 67, 102, 14, 104, 58, 11, 139, 55, 68, 95, 112, 101, 147, 50, 98, 3, 86, 72, 64, 131, 78, 83, 16, 32, 37, 133, 52, 93, 31, 28, 75, 65, 142, 92, 76, 47, 110, 81, 13, 40, 19, 51, 25, 10, 82, 85, 21, 99, 29, 117, 144, 69, 1, 54, 48, 62, 4, 118, 77, 39, 5, 122, 17, 66, 46, 79, 134, 109, 119, 44, 15, 27, 106, 23, 91, 132, 53, 100, 49, 123, 6, 129, 105, 84, 127, 71, 43, 136, 111, 114 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "40", "1 1.45", "10 0.27", "11 0.27", "12 0.27", "13 0.41", "14 0.27", "15 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.12", "22 0.06", "23 0.14", "24 0.57", "25 -0.14", "26 -0.01", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.36", "4 -0.65", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.42", "7 -0.55", "8 -0.91", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 donor", "1 8 donor", "6 15 17 18 19 20 21 rings", "6 25 26 27 28 29 30 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 31, 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 3 } } }