PC-Compound ::= { id { id cid 4492085 }, 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 }, 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 11, 18, 10, 21, 5, 8, 14, 10, 13, 9, 21, 41, 32, 9, 15, 10, 12, 19, 33, 17, 20, 22, 23, 34, 35, 36, 37, 38, 39, 17, 18, 25, 40, 26, 42, 43, 44, 24, 45, 24, 28, 46, 29, 47, 32, 27, 48, 30, 49, 30, 50, 31, 51, 31, 52, 53, 54 }, order { single, single, double, double, single, single, single, single, single, single, single, single, triple, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 12, bottom 19, below 33, parity any, type tetrahedral }, planar { left 20, ltop 12, lbottom 45, right 24, rtop 21, rbottom 32, parity any, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 61312, 10, -4 }, { -32096, 10, -4 }, { -1326, 10, -4 }, { -43596, 10, -4 }, { -46422, 10, -4 }, { -10537, 10, -4 }, { 16368, 10, -4 }, { -2983, 10, -3 }, { -23485, 10, -4 }, { -3429, 10, -3 }, { 47198, 10, -4 }, { 38111, 10, -4 }, { -59313, 10, -4 }, { -50954, 10, -4 }, { -23453, 10, -4 }, { 56989, 10, -4 }, { 42821, 10, -4 }, { 65599, 10, -4 }, { 45118, 10, -4 }, { 24226, 10, -4 }, { 7, 10, -4 }, { -62066, 10, -4 }, { -69377, 10, -4 }, { 13646, 10, -4 }, { 62184, 10, -4 }, { 79294, 10, -4 }, { 75855, 10, -4 }, { -74753, 10, -4 }, { -82065, 10, -4 }, { 84402, 10, -4 }, { -84753, 10, -4 }, { 15186, 10, -4 }, { 44965, 10, -4 }, { -61158, 10, -4 }, { -45851, 10, -4 }, { -51585, 10, -4 }, { -30412, 10, -4 }, { -21111, 10, -4 }, { -14652, 10, -4 }, { 3695, 10, -3 }, { -8836, 10, -4 }, { 51753, 10, -4 }, { 47597, 10, -4 }, { 34794, 10, -4 }, { 22698, 10, -4 }, { -54655, 10, -4 }, { -67599, 10, -4 }, { 55691, 10, -4 }, { 86024, 10, -4 }, { 79845, 10, -4 }, { -7687, 10, -3 }, { -89833, 10, -4 }, { 95045, 10, -4 }, { -9463, 10, -3 } }, y { { 13819, 10, -4 }, { -1572, 10, -3 }, { 21172, 10, -4 }, { 13834, 10, -4 }, { 1529, 10, -4 }, { -72, 10, -4 }, { -23245, 10, -4 }, { 14342, 10, -4 }, { 3671, 10, -4 }, { -4892, 10, -4 }, { 14984, 10, -4 }, { 692, 10, -3 }, { -436, 10, -3 }, { 25646, 10, -4 }, { 26028, 10, -4 }, { -6548, 10, -4 }, { -3325, 10, -4 }, { 2203, 10, -4 }, { 1156, 10, -3 }, { 10779, 10, -4 }, { 8939, 10, -4 }, { -15146, 10, -4 }, { 576, 10, -4 }, { 2493, 10, -4 }, { -18084, 10, -4 }, { -455, 10, -4 }, { -20812, 10, -4 }, { -20941, 10, -4 }, { -5219, 10, -4 }, { -11997, 10, -4 }, { -15978, 10, -4 }, { -117, 10, -2 }, { 25637, 10, -4 }, { 23484, 10, -4 }, { 30381, 10, -4 }, { 3294, 10, -3 }, { 30288, 10, -4 }, { 33982, 10, -4 }, { 23238, 10, -4 }, { -9045, 10, -4 }, { -9853, 10, -4 }, { 17611, 10, -4 }, { 1076, 10, -4 }, { 13343, 10, -4 }, { 21555, 10, -4 }, { -19113, 10, -4 }, { 8693, 10, -4 }, { -25026, 10, -4 }, { 6399, 10, -4 }, { -29787, 10, -4 }, { -29277, 10, -4 }, { -141, 10, -3 }, { -14104, 10, -4 }, { -20492, 10, -4 } }, z { { 7366, 10, -4 }, { 8932, 10, -4 }, { -769, 10, -4 }, { -5073, 10, -4 }, { 1046, 10, -4 }, { -1428, 10, -4 }, { -256, 10, -4 }, { -7141, 10, -4 }, { -2062, 10, -4 }, { 3734, 10, -4 }, { 1017, 10, -3 }, { 1127, 10, -4 }, { 1143, 10, -4 }, { -674, 10, -4 }, { -13876, 10, -4 }, { -5121, 10, -4 }, { -6103, 10, -4 }, { 1545, 10, -4 }, { 24937, 10, -4 }, { 456, 10, -4 }, { -805, 10, -4 }, { 9606, 10, -4 }, { -7219, 10, -4 }, { -159, 10, -4 }, { -11099, 10, -4 }, { 2144, 10, -4 }, { -10375, 10, -4 }, { 9706, 10, -4 }, { -7117, 10, -4 }, { -3775, 10, -4 }, { 1345, 10, -4 }, { -205, 10, -4 }, { 8778, 10, -4 }, { 2588, 10, -4 }, { 7796, 10, -4 }, { -8817, 10, -4 }, { -2121, 10, -3 }, { -6743, 10, -4 }, { -19737, 10, -4 }, { -13181, 10, -4 }, { 737, 10, -4 }, { 31215, 10, -4 }, { 26954, 10, -4 }, { 28107, 10, -4 }, { 657, 10, -4 }, { 16469, 10, -4 }, { -14215, 10, -4 }, { -16381, 10, -4 }, { 7224, 10, -4 }, { -15015, 10, -4 }, { 16339, 10, -4 }, { -13683, 10, -4 }, { -3274, 10, -4 }, { 142, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00448B3500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1235917, 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 { 45704, 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 18337102483690630464", "10050765 1 18119245056457663279", "11181472 205 14779815006592512887", "11315181 36 17821452370030490733", "11828532 37 18261966257295324434", "11963148 33 18186793708035381083", "12082328 90 18341612581856629909", "13673619 4 18341895194736234857", "13782708 43 18343017800508195415", "13811026 1 18410011048088212976", "13885169 127 18411139104549017445", "14068700 675 17313103073186289221", "14117953 113 18040712580794933799", "14294032 229 17241601720315692381", "150020 25 18409444769936116221", "15131766 46 16412642752067050904", "15183329 4 16515406261573053830", "15301273 46 18408884048675030353", "15352257 5 18342459244591401382", "15419008 47 18413384337078730296", "15419008 91 18188750847544212005", "15461852 350 16298104289971683471", "15510794 2 18412260631756951748", "1577012 14 16805598127735365121", "16992779 147 16628822101676161592", "18335252 98 18413109477121086780", "18603816 31 17489581312579521103", "18608769 82 18410011044247186254", "18643901 69 18113620084472991245", "19301679 30 16414650242146553926", "19611394 137 18115599278444052995", "2026 5 18270121193753719734", "20721686 124 11746927686756960752", "21150785 3 15213018254150691758", "21267235 1 18335143107210349301", "21781051 124 18262251009495813550", "21927370 108 18113912567905224697", "23559900 14 18410570674512849032", "23569943 247 17901667069078850610", "23576562 1 14563394963174938479", "2747138 104 18335421296379083105", "3004659 81 17603586361241941565", "3178227 256 17561365076381343790", "335507 130 18340766027145036612", "3383291 50 18260832644075917123", "4073 2 18261395589770923746", "4625314 4 18335700568322361965", "504579 68 16226049993993735670", "5104073 3 18339358553371428889", "5758199 1 12895355486306293309", "58083652 198 16271632439088952065", "59755656 215 18260547805511864186", "636775 8 17894922853669063243" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62101, 10, -2 }, { 2822, 10, -2 }, { 24, 10, -1 }, { 117, 10, -2 }, { 283, 10, -2 }, { 29, 10, -2 }, { -42, 10, -2 }, { -1392, 10, -2 }, { 67, 10, -2 }, { 118, 10, -2 }, { 19, 10, -2 }, { -79, 10, -2 }, { 21, 10, -2 }, { 341, 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 { 1358102, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3334, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 11, 74, 34, 59, 52, 70, 30, 48, 72, 61, 39, 56, 3, 75, 53, 50, 73, 49, 43, 36, 69, 37, 68, 17, 55, 81, 24, 65, 80, 76, 58, 2, 1, 45, 71, 60, 44, 62, 16, 63, 77, 33, 67, 51, 35, 54, 19, 21, 23, 14, 78, 79, 42, 12, 66, 5, 13, 40, 28, 31, 38, 6, 32, 57, 7, 18, 9, 25, 15, 10, 22, 47, 64, 26, 27, 8, 46, 29, 41, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "43", "1 -0.36", "10 0.62", "11 0.42", "12 -0.14", "13 0.12", "14 0.37", "15 0.14", "16 0.03", "17 -0.18", "18 0.08", "2 -0.57", "20 -0.15", "21 0.62", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.49", "4 -0.49", "40 0.15", "41 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.16", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.54", "7 -0.56", "8 -0.04", "9 0.12" } }, { 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 { 54, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "1 7 acceptor", "5 4 5 8 9 10 rings", "6 1 11 12 16 17 18 rings", "6 13 22 23 28 29 31 rings", "6 16 18 25 26 27 30 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } }