PC-Compound ::= { id { id cid 2258395 }, 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 }, element { br, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 15, 9, 10, 11, 7, 9, 10, 10, 11, 26, 12, 13, 9, 11, 14, 15, 27, 16, 28, 17, 29, 18, 18, 30, 20, 31, 32, 20, 21, 22, 33, 23, 34, 24, 35, 25, 36, 25, 37, 38 }, order { single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 14, rtop 29, rbottom 17, parity opposite, type planar }, planar { left 17, ltop 14, lbottom 31, right 20, rtop 33, rbottom 19, parity opposite, type planar } }, 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 }, conformers { { x { { -57176, 10, -4 }, { -14778, 10, -4 }, { -29648, 10, -4 }, { 15168, 10, -4 }, { -23179, 10, -4 }, { -7585, 10, -4 }, { -3691, 10, -3 }, { 845, 10, -4 }, { -12994, 10, -4 }, { -20932, 10, -4 }, { 379, 10, -3 }, { -3983, 10, -3 }, { -46953, 10, -4 }, { 11165, 10, -4 }, { -53048, 10, -4 }, { -6017, 10, -3 }, { 24971, 10, -4 }, { -63218, 10, -4 }, { 48965, 10, -4 }, { 35182, 10, -4 }, { 52982, 10, -4 }, { 58774, 10, -4 }, { 66395, 10, -4 }, { 72187, 10, -4 }, { 75997, 10, -4 }, { -5998, 10, -4 }, { -32365, 10, -4 }, { -45128, 10, -4 }, { 9456, 10, -4 }, { -6807, 10, -3 }, { 28185, 10, -4 }, { -73562, 10, -4 }, { 33179, 10, -4 }, { 46032, 10, -4 }, { 56025, 10, -4 }, { 69383, 10, -4 }, { 79666, 10, -4 }, { 86443, 10, -4 } }, y { { 34143, 10, -4 }, { 15123, 10, -4 }, { -27795, 10, -4 }, { -20567, 10, -4 }, { -5932, 10, -4 }, { -23741, 10, -4 }, { -1312, 10, -4 }, { -1741, 10, -4 }, { 354, 10, -3 }, { -19659, 10, -4 }, { -16025, 10, -4 }, { 11838, 10, -4 }, { -10112, 10, -4 }, { 6778, 10, -4 }, { 16271, 10, -4 }, { -5679, 10, -4 }, { 2657, 10, -4 }, { 7512, 10, -4 }, { 7585, 10, -4 }, { 11325, 10, -4 }, { -5757, 10, -4 }, { 17173, 10, -4 }, { -94, 10, -2 }, { 1353, 10, -3 }, { 244, 10, -4 }, { -33621, 10, -4 }, { 18714, 10, -4 }, { -20182, 10, -4 }, { 1737, 10, -3 }, { -12435, 10, -4 }, { -6978, 10, -4 }, { 10819, 10, -4 }, { 21794, 10, -4 }, { -13646, 10, -4 }, { 2759, 10, -3 }, { -19728, 10, -4 }, { 21037, 10, -4 }, { -2589, 10, -4 } }, z { { -6824, 10, -4 }, { 6523, 10, -4 }, { -5903, 10, -4 }, { -1715, 10, -4 }, { 194, 10, -4 }, { -242, 10, -3 }, { 645, 10, -4 }, { 1282, 10, -4 }, { 2757, 10, -4 }, { -2692, 10, -4 }, { -1016, 10, -4 }, { -2714, 10, -4 }, { 4439, 10, -4 }, { 221, 10, -3 }, { -2273, 10, -4 }, { 4881, 10, -4 }, { 1102, 10, -4 }, { 1525, 10, -4 }, { 851, 10, -4 }, { 2057, 10, -4 }, { 271, 10, -3 }, { -2222, 10, -4 }, { 1532, 10, -4 }, { -3404, 10, -4 }, { -1526, 10, -4 }, { -4209, 10, -4 }, { -6548, 10, -4 }, { 8017, 10, -4 }, { 3985, 10, -4 }, { 8035, 10, -4 }, { -215, 10, -3 }, { 1965, 10, -4 }, { 4235, 10, -4 }, { 5461, 10, -4 }, { -3739, 10, -4 }, { 3074, 10, -4 }, { -5783, 10, -4 }, { -2425, 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 "002275DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1016726, 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 { 45671, 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 18187088322065376137", "100830 39 18410293596928658097", "10165383 225 18272373054160313169", "10411042 1 17906172107831734519", "11315181 36 17203332251331102648", "11524674 6 17132115766266143423", "11578080 2 17024571306009483351", "11719270 70 18130786729590369566", "12236239 1 18186519917139192936", "12788726 201 17774723047870524865", "13533116 47 17417816098345023094", "14251752 14 18410854365370612768", "14251764 18 18333448764071011510", "14856354 85 16443072711660397899", "14933364 13 18334577949475147112", "15021287 119 17603590754851424709", "15183329 4 18411976971079646318", "15461852 350 18343576361748787325", "15849732 13 18113338626132954324", "15927050 60 18408601478477742578", "17780758 139 11746937556453818373", "18608769 82 18340209695736348083", "19611394 137 17896616161905269403", "20281389 69 18408322202813502024", "20621476 66 18409169917693617012", "21033648 144 18115862994052800077", "21236236 1 18342456001769896991", "21267235 1 18339645667434872987", "21279426 13 18270686355044722142", "22224240 67 14562530708639043120", "23402539 116 18272366512017617004", "23536379 177 18334012800609019384", "23559900 14 18059569256724688304", "23569943 247 11526302973445984020", "2838139 119 18341607131363685725", "3004659 81 18409450294065729944", "335352 9 18341894120930600861", "350125 39 18410854348122249728", "3545911 37 18342740727952025834", "4073 2 17968662743758144650", "4938544 92 15574985144995687695", "5104073 3 18116440246120339819", "5265222 85 18339647870842337910", "559249 180 18412823607591219446", "59755656 215 18343304730488952526", "59755656 520 17603583062354040066", "6327066 14 18190171301193745933", "6328613 192 18409449206759119768", "6669772 16 17846505798440959839", "7226269 152 18131071532501797617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49286, 10, -2 }, { 2059, 10, -2 }, { 271, 10, -2 }, { 7, 10, -1 }, { 2138, 10, -2 }, { 31, 10, -2 }, { -1, 10, -2 }, { 97, 10, -1 }, { -6, 10, -1 }, { -363, 10, -2 }, { -62, 10, -2 }, { -23, 10, -2 }, { 5, 10, -2 }, { 35, 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 { 1063132, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2744, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 3, 2, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "38", "1 -0.11", "10 0.69", "11 0.62", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.11", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.03", "2 -0.57", "20 -0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.12", "8 0.03", "9 0.62" } }, { 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 { 34, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 8 anion", "6 19 21 22 23 24 25 rings", "6 5 6 8 9 10 11 rings", "6 7 12 13 15 16 18 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }