PC-Compounds ::= { { id { id cid 9631150 }, 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 }, element { o, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 8, 9, 12, 4, 16, 24, 40, 22, 23, 24, 25, 24, 26, 10, 15, 11, 13, 11, 14, 16, 17, 30, 18, 31, 32, 33, 34, 19, 35, 18, 36, 37, 20, 21, 22, 38, 23, 39, 41, 42, 27, 28, 27, 29, 43, 44, 45, 46, 47, 48, 49 }, order { double, single, single, single, single, double, single, single, double, single, single, double, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 4, right 16, rtop 11, rbottom 35, parity same, 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 }, conformers { { x { { 44418, 10, -4 }, { 18432, 10, -4 }, { -21227, 10, -4 }, { -3238, 10, -3 }, { 65571, 10, -4 }, { -55342, 10, -4 }, { -46389, 10, -4 }, { 24784, 10, -4 }, { 4832, 10, -4 }, { 15329, 10, -4 }, { 274, 10, -3 }, { 23998, 10, -4 }, { -362, 10, -3 }, { 17845, 10, -4 }, { 38892, 10, -4 }, { -10039, 10, -4 }, { 15991, 10, -4 }, { 1728, 10, -4 }, { 4829, 10, -3 }, { 43148, 10, -4 }, { 61656, 10, -4 }, { 52255, 10, -4 }, { 69936, 10, -4 }, { -44904, 10, -4 }, { -67585, 10, -4 }, { -58907, 10, -4 }, { -69993, 10, -4 }, { -78952, 10, -4 }, { -6051, 10, -3 }, { 34688, 10, -4 }, { -14298, 10, -4 }, { 2825, 10, -3 }, { 11554, 10, -4 }, { 15564, 10, -4 }, { -10165, 10, -4 }, { 19854, 10, -4 }, { -4519, 10, -4 }, { 32656, 10, -4 }, { 65945, 10, -4 }, { -31561, 10, -4 }, { 48968, 10, -4 }, { 80651, 10, -4 }, { -79936, 10, -4 }, { -83813, 10, -4 }, { -7549, 10, -3 }, { -8632, 10, -3 }, { -50871, 10, -4 }, { -64686, 10, -4 }, { -67156, 10, -4 } }, y { { -502, 10, -4 }, { 11481, 10, -4 }, { -4774, 10, -4 }, { -12506, 10, -4 }, { -10321, 10, -4 }, { -1666, 10, -3 }, { 5521, 10, -4 }, { -319, 10, -4 }, { 8915, 10, -4 }, { -10332, 10, -4 }, { -4522, 10, -4 }, { 24171, 10, -4 }, { 19907, 10, -4 }, { -24583, 10, -4 }, { -1613, 10, -4 }, { -11062, 10, -4 }, { 34496, 10, -4 }, { 32168, 10, -4 }, { -4683, 10, -4 }, { -6253, 10, -4 }, { -5796, 10, -4 }, { -9079, 10, -4 }, { -8642, 10, -4 }, { -7808, 10, -4 }, { -11672, 10, -4 }, { 9828, 10, -4 }, { 161, 10, -3 }, { -21332, 10, -4 }, { 24358, 10, -4 }, { 25335, 10, -4 }, { 18633, 10, -4 }, { -26478, 10, -4 }, { -27899, 10, -4 }, { -30803, 10, -4 }, { -21923, 10, -4 }, { 44524, 10, -4 }, { 40673, 10, -4 }, { -5432, 10, -4 }, { -459, 10, -3 }, { -22415, 10, -4 }, { -1046, 10, -3 }, { -9678, 10, -4 }, { 5343, 10, -4 }, { -21693, 10, -4 }, { -31433, 10, -4 }, { -1839, 10, -3 }, { 2954, 10, -3 }, { 25754, 10, -4 }, { 29038, 10, -4 } }, z { { 21785, 10, -4 }, { 527, 10, -3 }, { 2726, 10, -4 }, { 26, 10, -2 }, { -21247, 10, -4 }, { 113, 10, -4 }, { -2814, 10, -4 }, { 8413, 10, -4 }, { 3833, 10, -4 }, { 8978, 10, -4 }, { 6092, 10, -4 }, { 3647, 10, -4 }, { 541, 10, -4 }, { 12033, 10, -4 }, { 10659, 10, -4 }, { 5514, 10, -4 }, { 547, 10, -4 }, { -1036, 10, -4 }, { -581, 10, -4 }, { -13175, 10, -4 }, { 2177, 10, -4 }, { -23227, 10, -4 }, { -8562, 10, -4 }, { -77, 10, -4 }, { -2578, 10, -4 }, { -5415, 10, -4 }, { -544, 10, -3 }, { -2381, 10, -4 }, { -8392, 10, -4 }, { 4949, 10, -4 }, { -731, 10, -4 }, { 14841, 10, -4 }, { 20361, 10, -4 }, { 3315, 10, -4 }, { 7543, 10, -4 }, { -81, 10, -3 }, { -3542, 10, -4 }, { -15698, 10, -4 }, { 1205, 10, -3 }, { 4597, 10, -4 }, { -33477, 10, -4 }, { -7196, 10, -4 }, { -7568, 10, -4 }, { -12183, 10, -4 }, { 43, 10, -4 }, { 5161, 10, -4 }, { -7999, 10, -4 }, { -18414, 10, -4 }, { -1061, 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 "0092F5AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 852468, 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 { 55923, 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 { "10670039 82 17894348865707428029", "10693767 8 18343303669437449326", "12166972 35 18202282541715817177", "13533116 47 16200433572406600954", "13540713 4 17899989527434323658", "13668630 136 17917712418382745055", "13782708 43 17203048470051951406", "14294032 229 17898291593887852020", "14918310 93 17631458882148450518", "15183329 4 18333167258971494577", "15238133 3 18040708156545881138", "15439362 3 18048318031405155700", "15475509 8 18270410399027152920", "15849732 13 17988640813240053327", "16728300 4 13685192860197116054", "16994733 274 15213022665192881964", "17844677 252 18408884071136356065", "18222031 100 18413109463687370760", "18681886 176 18343293799628483331", "19319366 153 17531238444579583826", "20105231 36 18337118942786686491", "21267235 1 18410294740143819827", "21279426 13 18409443687604942093", "21307412 95 18201175290457325102", "21641784 216 17749677285666164948", "21792961 116 17967823721274638690", "22224240 67 8862941654208217578", "23081809 10 17531239539864087867", "23522609 53 17459483160309500733", "23559900 14 18339354279620772601", "23569943 247 17913784820629865122", "23576562 1 18042976573440686111", "24771293 8 18054486257482696848", "24771750 20 18045516453969969588", "3004659 81 18260828215220556361", "340366 18 18201157770794594519", "4093350 32 17846492682227606328", "437815 12 18202004317391188293", "59755656 215 18412826854465312438", "6328613 192 17530971301665275645" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56105, 10, -2 }, { 2045, 10, -2 }, { 29, 10, -1 }, { 139, 10, -2 }, { 2306, 10, -2 }, { 265, 10, -2 }, { 43, 10, -2 }, { -947, 10, -2 }, { 847, 10, -2 }, { 16, 10, -1 }, { -9, 10, -2 }, { -296, 10, -2 }, { -47, 10, -2 }, { 131, 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 { 1234491, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3018, 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, 60, 45, 24, 10, 76, 29, 73, 47, 35, 43, 46, 62, 31, 57, 41, 4, 37, 56, 75, 72, 26, 44, 61, 19, 78, 53, 25, 30, 32, 21, 42, 8, 51, 77, 18, 36, 66, 71, 23, 38, 68, 58, 50, 40, 15, 70, 9, 69, 59, 27, 48, 39, 13, 65, 67, 28, 5, 63, 2, 12, 33, 3, 74, 20, 7, 14, 49, 54, 64, 52, 17, 34, 55, 22, 6, 16, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 -0.18", "11 -0.09", "12 -0.18", "13 -0.11", "14 0.18", "15 0.57", "16 0.48", "17 -0.15", "18 -0.15", "19 0.09", "2 0.33", "20 -0.15", "21 -0.15", "22 0.16", "23 0.16", "24 0.72", "25 0.17", "26 0.17", "27 -0.15", "28 0.14", "29 0.14", "3 -0.49", "30 0.15", "31 0.15", "35 0.06", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.46", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "5 -0.62", "6 -0.62", "7 -0.62", "8 -0.24", "9 -0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 1 acceptor", "1 2 cation", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "4 4 6 7 24 cation", "5 2 8 9 10 11 rings", "6 2 9 12 13 17 18 rings", "6 5 19 20 21 22 23 rings", "6 6 7 24 25 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }