PC-Compound ::= { id { id cid 2215961 }, 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 }, element { cl, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 26, 13, 14, 21, 28, 45, 28, 9, 13, 14, 21, 22, 41, 10, 29, 30, 15, 31, 32, 12, 13, 16, 14, 17, 20, 33, 34, 18, 35, 19, 36, 19, 21, 37, 38, 39, 40, 23, 24, 25, 28, 26, 42, 27, 43, 27, 44 }, order { single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 71201, 10, -4 }, { -26472, 10, -4 }, { -47853, 10, -4 }, { 23345, 10, -4 }, { 34796, 10, -4 }, { 19279, 10, -4 }, { -4097, 10, -3 }, { 22664, 10, -4 }, { -53826, 10, -4 }, { -59492, 10, -4 }, { -18644, 10, -4 }, { -25046, 10, -4 }, { -28886, 10, -4 }, { -39473, 10, -4 }, { -73194, 10, -4 }, { -4889, 10, -4 }, { -18032, 10, -4 }, { 2428, 10, -4 }, { -408, 10, -3 }, { -78856, 10, -4 }, { 16968, 10, -4 }, { 36372, 10, -4 }, { 40145, 10, -4 }, { 45792, 10, -4 }, { 537, 10, -2 }, { 59348, 10, -4 }, { 63302, 10, -4 }, { 30371, 10, -4 }, { -52656, 10, -4 }, { -60765, 10, -4 }, { -52474, 10, -4 }, { -60302, 10, -4 }, { -80174, 10, -4 }, { -7235, 10, -3 }, { -346, 10, -4 }, { -23032, 10, -4 }, { 1665, 10, -4 }, { -7224, 10, -3 }, { -88632, 10, -4 }, { -80132, 10, -4 }, { 1636, 10, -3 }, { 43472, 10, -4 }, { 57119, 10, -4 }, { 73831, 10, -4 }, { 28168, 10, -4 } }, y { { 17654, 10, -4 }, { -15152, 10, -4 }, { 22527, 10, -4 }, { 25358, 10, -4 }, { -3723, 10, -3 }, { -24758, 10, -4 }, { 1934, 10, -4 }, { 1958, 10, -4 }, { -4127, 10, -4 }, { -11638, 10, -4 }, { 5355, 10, -4 }, { 16637, 10, -4 }, { -4192, 10, -4 }, { 14466, 10, -4 }, { -17822, 10, -4 }, { 4341, 10, -4 }, { 275, 10, -2 }, { 15232, 10, -4 }, { 267, 10, -2 }, { -24723, 10, -4 }, { 14747, 10, -4 }, { -1606, 10, -4 }, { -14913, 10, -4 }, { 8514, 10, -4 }, { -18194, 10, -4 }, { 5233, 10, -4 }, { -8121, 10, -4 }, { -25679, 10, -4 }, { -11005, 10, -4 }, { 382, 10, -3 }, { -19509, 10, -4 }, { -4773, 10, -4 }, { -1003, 10, -3 }, { -25079, 10, -4 }, { -4527, 10, -4 }, { 36306, 10, -4 }, { 35123, 10, -4 }, { -32763, 10, -4 }, { -29091, 10, -4 }, { -17628, 10, -4 }, { -5908, 10, -4 }, { 19033, 10, -4 }, { -28486, 10, -4 }, { -10821, 10, -4 }, { -44426, 10, -4 } }, z { { 1486, 10, -4 }, { 12942, 10, -4 }, { -348, 10, -3 }, { 571, 10, -4 }, { 3023, 10, -4 }, { -7946, 10, -4 }, { 5672, 10, -4 }, { -1011, 10, -4 }, { 8507, 10, -4 }, { -3496, 10, -4 }, { 4009, 10, -4 }, { -905, 10, -4 }, { 8236, 10, -4 }, { 112, 10, -4 }, { -629, 10, -4 }, { 4367, 10, -4 }, { -5716, 10, -4 }, { -45, 10, -3 }, { -5442, 10, -4 }, { -12942, 10, -4 }, { -327, 10, -4 }, { -84, 10, -3 }, { -1618, 10, -4 }, { 116, 10, -4 }, { -1435, 10, -4 }, { 3, 10, -2 }, { -475, 10, -4 }, { -263, 10, -3 }, { 16959, 10, -4 }, { 11479, 10, -4 }, { -6533, 10, -4 }, { -1202, 10, -3 }, { 2644, 10, -4 }, { 7542, 10, -4 }, { 8627, 10, -4 }, { -9572, 10, -4 }, { -9234, 10, -4 }, { -1632, 10, -3 }, { -10677, 10, -4 }, { -2118, 10, -3 }, { -216, 10, -3 }, { 751, 10, -4 }, { -2161, 10, -4 }, { -372, 10, -4 }, { 2296, 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 "0021D01900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 757508, 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 { 55972, 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 { "10580692 12 18413110551126850081", "10693767 8 18267854151464779199", "10835480 77 18336260146384116676", "11963148 33 18409159987719517182", "12516196 113 18343022190154987864", "12596602 18 17489877020212082842", "13402501 40 18408609136730270466", "13533116 47 18271526511204707681", "1361 2 18411419522753283611", "13685833 64 18409172125375294761", "14347332 77 18411698773574465097", "1454969 45 18337676425003198436", "14790565 3 17111850366987097873", "14840074 17 18202562882198604406", "15183329 4 15936405637456966711", "15196674 1 18337112254941324776", "15510800 12 18041287677058397083", "15728490 51 18059009604963148302", "15927050 60 17765718306355818204", "17492 89 18121499051548841130", "17857418 61 18412547621967588023", "20028762 73 18202284710142103727", "20567600 247 18342737438366020171", "21033650 10 16083634496782345780", "21130935 74 18272653407359255674", "21197605 99 18341895208164507870", "21267235 1 18261399970568967841", "21315764 119 14345789444231662483", "22224240 67 18271524299560222888", "23522609 53 18124068760394283065", "23559900 14 18408318891431081896", "239999 70 18200600177709746638", "25222932 49 18412825768144509646", "3004659 81 17967252009324032936", "3383291 50 17968104174428980683", "4073 2 18261119543010422096", "437795 51 17489300941245472216", "4461854 278 17987810725286315551", "463206 1 18339928228711287791", "5104073 3 18267866078245770600", "5718773 13 18412260666718180831", "59755656 215 18187081771380276666", "6004065 56 18338515364669262681", "9709674 26 18261965054493140848" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53879, 10, -2 }, { 1941, 10, -2 }, { 353, 10, -2 }, { 84, 10, -2 }, { 1026, 10, -2 }, { 99, 10, -2 }, { 1, 10, -2 }, { 1023, 10, -2 }, { -204, 10, -2 }, { -3, 10, -1 }, { -66, 10, -2 }, { 89, 10, -2 }, { 21, 10, -2 }, { -32, 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 { 1165683, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2965, 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 { 1, 52, 65, 66, 51, 26, 34, 54, 49, 28, 24, 55, 62, 58, 27, 15, 46, 57, 64, 21, 41, 53, 63, 7, 61, 56, 32, 43, 22, 10, 48, 37, 8, 25, 38, 19, 36, 60, 5, 33, 14, 39, 3, 47, 16, 18, 45, 23, 59, 50, 42, 31, 4, 44, 2, 13, 12, 11, 17, 40, 6, 9, 30, 20, 35, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.18", "11 0.09", "12 0.09", "13 0.54", "14 0.54", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.57", "21 0.54", "22 0.12", "23 0.09", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 0.63", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.5", "5 -0.65", "6 -0.57", "7 -0.42", "8 -0.55", "9 0.3" } }, { 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 { 72, 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 { "11", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "3 5 6 28 anion", "5 7 11 12 13 14 rings", "6 11 12 16 17 18 19 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 28, 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 } }