PC-Compound ::= { id { id cid 4495598 }, 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 { cl, cl, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32 }, aid2 { 31, 33, 11, 13, 14, 15, 16, 20, 15, 19, 11, 19, 36, 10, 11, 15, 12, 13, 17, 18, 34, 22, 23, 35, 19, 24, 26, 37, 27, 38, 21, 25, 29, 30, 39, 40, 41, 42, 43, 44, 25, 45, 46, 28, 47, 28, 48, 49, 31, 50, 32, 51, 33, 33, 52 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 { { 38212, 10, -4 }, { 67323, 10, -4 }, { -2592, 10, -3 }, { -6951, 10, -4 }, { 23721, 10, -4 }, { -24246, 10, -4 }, { -254, 10, -4 }, { -3006, 10, -4 }, { -24501, 10, -4 }, { -38413, 10, -4 }, { -16604, 10, -4 }, { -49511, 10, -4 }, { -40568, 10, -4 }, { -3587, 10, -4 }, { -18952, 10, -4 }, { 19366, 10, -4 }, { -54602, 10, -4 }, { -55196, 10, -4 }, { 4746, 10, -4 }, { 37273, 10, -4 }, { 44384, 10, -4 }, { -14346, 10, -4 }, { 10127, 10, -4 }, { 29179, 10, -4 }, { 41128, 10, -4 }, { -65379, 10, -4 }, { -65973, 10, -4 }, { -71064, 10, -4 }, { 38786, 10, -4 }, { 56972, 10, -4 }, { 45706, 10, -4 }, { 63892, 10, -4 }, { 58259, 10, -4 }, { -50008, 10, -4 }, { -303, 10, -3 }, { 2249, 10, -4 }, { -5028, 10, -3 }, { -51339, 10, -4 }, { -11557, 10, -4 }, { -24005, 10, -4 }, { -15935, 10, -4 }, { 13145, 10, -4 }, { 17624, 10, -4 }, { 10213, 10, -4 }, { 28236, 10, -4 }, { 51253, 10, -4 }, { -69341, 10, -4 }, { -70396, 10, -4 }, { -79453, 10, -4 }, { 29028, 10, -4 }, { 61557, 10, -4 }, { 7366, 10, -3 } }, y { { -32864, 10, -4 }, { -35618, 10, -4 }, { 30078, 10, -4 }, { -9628, 10, -4 }, { 14774, 10, -4 }, { -18636, 10, -4 }, { 40399, 10, -4 }, { 17218, 10, -4 }, { 4443, 10, -4 }, { 7619, 10, -4 }, { 15713, 10, -4 }, { -1478, 10, -4 }, { 21236, 10, -4 }, { -22141, 10, -4 }, { -8865, 10, -4 }, { 27387, 10, -4 }, { -544, 10, -3 }, { -6352, 10, -4 }, { 29174, 10, -4 }, { 15789, 10, -4 }, { 3337, 10, -4 }, { -25851, 10, -4 }, { -21025, 10, -4 }, { 36544, 10, -4 }, { 28973, 10, -4 }, { -14276, 10, -4 }, { -15188, 10, -4 }, { -1915, 10, -3 }, { -7624, 10, -4 }, { 2083, 10, -4 }, { -19716, 10, -4 }, { -10008, 10, -4 }, { -20909, 10, -4 }, { 26523, 10, -4 }, { -29807, 10, -4 }, { 8508, 10, -4 }, { -1745, 10, -4 }, { -3377, 10, -4 }, { -34871, 10, -4 }, { -27799, 10, -4 }, { -17724, 10, -4 }, { -30464, 10, -4 }, { -18238, 10, -4 }, { -13159, 10, -4 }, { 47292, 10, -4 }, { 32758, 10, -4 }, { -17365, 10, -4 }, { -18989, 10, -4 }, { -26032, 10, -4 }, { -6785, 10, -4 }, { 10418, 10, -4 }, { -10765, 10, -4 } }, z { { -16625, 10, -4 }, { -2788, 10, -4 }, { -22, 10, -3 }, { 5098, 10, -4 }, { -302, 10, -4 }, { -7133, 10, -4 }, { 785, 10, -4 }, { -142, 10, -4 }, { -115, 10, -3 }, { -1368, 10, -4 }, { -536, 10, -4 }, { -1985, 10, -4 }, { -908, 10, -4 }, { 11189, 10, -4 }, { -1521, 10, -4 }, { 382, 10, -4 }, { -14352, 10, -4 }, { 9783, 10, -4 }, { 494, 10, -4 }, { -264, 10, -4 }, { -952, 10, -4 }, { 21281, 10, -4 }, { 17675, 10, -4 }, { 865, 10, -4 }, { 443, 10, -4 }, { -14952, 10, -4 }, { 9184, 10, -4 }, { -3184, 10, -4 }, { -7589, 10, -4 }, { 501, 10, -3 }, { -8261, 10, -4 }, { 4339, 10, -4 }, { -2297, 10, -4 }, { -938, 10, -4 }, { 3363, 10, -4 }, { -407, 10, -4 }, { -23622, 10, -4 }, { 19507, 10, -4 }, { 26827, 10, -4 }, { 16527, 10, -4 }, { 28458, 10, -4 }, { 22311, 10, -4 }, { 1022, 10, -3 }, { 253, 10, -2 }, { 1439, 10, -4 }, { 611, 10, -4 }, { -24581, 10, -4 }, { 18345, 10, -4 }, { -365, 10, -3 }, { -12345, 10, -4 }, { 1028, 10, -3 }, { 9051, 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 "004498EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 826534, 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 { 45672, 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 { "10693767 8 18199169863047260423", "11135926 11 18194956568776164124", "117089 54 18339370686079500622", "11828532 37 18041569142796839642", "12107183 9 18128548063359758577", "12107698 1 18341894082275986094", "12166972 35 17968103001564797958", "12202916 173 18409724050723472690", "12645989 146 18341616963013948350", "12838863 1 18336252467388617554", "13402501 40 18410575046794447774", "13533116 47 18341895246249416640", "1361 2 18343864441726290094", "13782708 43 18113897156454108445", "13989917 61 18340770458834348366", "14347332 77 18342457041289197669", "14394314 77 18190739727077410752", "14725015 67 18335977584916914314", "14931854 50 18187367589170329766", "15183329 4 18342739662652430567", "15351339 4 18041273245878748314", "16067689 134 17904199235657264461", "16067689 302 18263932210346657179", "17492 89 18412545384089790428", "17627616 140 17681269958563238466", "20028762 73 18342454833443775558", "20721686 56 18336267924331714026", "20775438 99 18124293154928088454", "21197605 99 18342174492818264534", "21279426 13 18334288760921815461", "21682296 61 18410296917459980681", "21781051 124 17168724041016469147", "22393880 68 18188761761171622709", "23522609 53 18054541194431160681", "23559900 14 18266176330342072488", "23569914 152 17764559073143819869", "23569943 247 18413108347334276443", "24771750 20 17176597819619059445", "27425 322 16154831443587823588", "3004659 81 18187644717698412196", "3383291 50 18334572464433009602", "3504750 166 17988924462388262757", "4461854 278 17917713522263512358", "50009960 94 18118102716017814306", "5104073 3 18060143141311943609", "56611832 218 17977948213618218739", "5718773 13 18410852136192733478", "6138700 20 18336264548360740537", "6201320 77 17316237724780451339" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65826, 10, -2 }, { 1801, 10, -2 }, { 493, 10, -2 }, { 125, 10, -2 }, { 421, 10, -2 }, { 255, 10, -2 }, { -19, 10, -2 }, { -1413, 10, -2 }, { 316, 10, -2 }, { -465, 10, -2 }, { 0, 10, 0 }, { 7, 10, -1 }, { -126, 10, -2 }, { 103, 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 { 1414694, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 368, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 98, 125, 28, 92, 43, 70, 121, 117, 10, 77, 11, 2, 15, 86, 60, 81, 31, 102, 122, 89, 39, 30, 88, 96, 12, 69, 6, 59, 62, 32, 50, 55, 119, 120, 113, 9, 116, 74, 24, 93, 22, 118, 123, 64, 84, 49, 85, 18, 21, 51, 108, 82, 25, 42, 16, 106, 91, 115, 47, 54, 124, 3, 112, 76, 109, 114, 13, 110, 37, 78, 66, 75, 4, 104, 101, 103, 99, 65, 58, 46, 90, 67, 61, 80, 14, 94, 111, 100, 107, 105, 8, 7, 38, 44, 5, 97, 73, 20, 52, 17, 56, 33, 29, 87, 41, 23, 79, 19, 27, 95, 36, 53, 48, 26, 34, 57, 68, 45, 72, 63, 40, 83, 35, 71 } } } } }, 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 -0.18", "10 -0.05", "11 0.1", "12 0.05", "13 -0.11", "14 0.28", "15 0.81", "16 0.05", "17 -0.15", "18 -0.15", "19 0.71", "2 -0.18", "20 0.09", "21 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.08", "30 -0.15", "31 0.18", "32 -0.15", "33 0.18", "34 0.15", "36 0.37", "37 0.15", "38 0.15", "4 -0.43", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.28", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.09" } }, { 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 { 8, 10, 0 } }, { 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 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 14 22 23 hydrophobe", "5 3 9 10 11 13 rings", "5 5 16 20 24 25 rings", "6 12 17 18 26 27 28 rings", "6 21 29 30 31 32 33 rings" } } }, count { heavy-atom 33, 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 4 } }