PC-Compound ::= { id { id cid 736675 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 4, 5, 20, 4, 9, 6, 7, 9, 10, 11, 8, 21, 12, 13, 14, 22, 15, 23, 17, 24, 18, 25, 16, 26, 16, 27, 28, 19, 29, 19, 30, 31 }, order { double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 5, ltop 2, lbottom 9, right 7, rtop 21, rbottom 8, 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 }, conformers { { x { { 13969, 10, -4 }, { -7652, 10, -4 }, { -9098, 10, -4 }, { -15802, 10, -4 }, { 5306, 10, -4 }, { -30326, 10, -4 }, { 16799, 10, -4 }, { 30314, 10, -4 }, { 4471, 10, -4 }, { -37901, 10, -4 }, { -36682, 10, -4 }, { 36604, 10, -4 }, { 3641, 10, -3 }, { -51832, 10, -4 }, { -50614, 10, -4 }, { -58187, 10, -4 }, { 49376, 10, -4 }, { 49181, 10, -4 }, { 55665, 10, -4 }, { -10207, 10, -4 }, { 16619, 10, -4 }, { -33212, 10, -4 }, { -31147, 10, -4 }, { 31803, 10, -4 }, { 31459, 10, -4 }, { -57733, 10, -4 }, { -55569, 10, -4 }, { -69034, 10, -4 }, { 54424, 10, -4 }, { 54078, 10, -4 }, { 65609, 10, -4 } }, y { { -16662, 10, -4 }, { 10022, 10, -4 }, { -12286, 10, -4 }, { -958, 10, -4 }, { 5955, 10, -4 }, { -226, 10, -4 }, { 12693, 10, -4 }, { 6767, 10, -4 }, { -9002, 10, -4 }, { -11939, 10, -4 }, { 12188, 10, -4 }, { 4392, 10, -4 }, { 3704, 10, -4 }, { -11237, 10, -4 }, { 12891, 10, -4 }, { 1179, 10, -4 }, { -1214, 10, -4 }, { -1904, 10, -4 }, { -4363, 10, -4 }, { 19792, 10, -4 }, { 23567, 10, -4 }, { -21741, 10, -4 }, { 21525, 10, -4 }, { 6801, 10, -4 }, { 5573, 10, -4 }, { -20354, 10, -4 }, { 22556, 10, -4 }, { 1726, 10, -4 }, { -3131, 10, -4 }, { -4357, 10, -4 }, { -873, 10, -3 } }, z { { 196, 10, -4 }, { -105, 10, -4 }, { 14, 10, -3 }, { 19, 10, -4 }, { -63, 10, -4 }, { 11, 10, -4 }, { -142, 10, -4 }, { -83, 10, -4 }, { 104, 10, -4 }, { 137, 10, -4 }, { -125, 10, -4 }, { 12019, 10, -4 }, { -12129, 10, -4 }, { 125, 10, -4 }, { -135, 10, -4 }, { -1, 10, -3 }, { 12078, 10, -4 }, { -12071, 10, -4 }, { 32, 10, -4 }, { -213, 10, -4 }, { -248, 10, -4 }, { 244, 10, -4 }, { -226, 10, -4 }, { 21466, 10, -4 }, { -2162, 10, -3 }, { 222, 10, -4 }, { -241, 10, -4 }, { -18, 10, -4 }, { 21502, 10, -4 }, { -2145, 10, -3 }, { 77, 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 "000B3DA300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 659763, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30514, 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 { "10912923 1 17530683225207818753", "11287383 113 16558746844960013895", "11401426 45 18201998832807232325", "11646440 116 18060427927813258985", "12107183 9 16956450968262845913", "12236239 1 17894631457043182596", "12403259 415 18411691097566405313", "12916748 109 18060140937697606681", "13533116 47 14261361219822425036", "13675066 3 17988640839067846456", "13760787 19 17167866395617720042", "13760787 5 17095241431915021436", "13862211 1 18410007753990929615", "1420 363 18060140946609105959", "14251764 18 18187079573074146762", "14573314 32 17988929937564145268", "15196674 1 18410293656947157581", "15788980 27 17418372506292788021", "1601671 61 18335701615719323652", "17349148 13 18260270758714611157", "17834072 33 16225767445011411562", "17844677 252 18343869934899764841", "19141452 34 17561360720598658382", "19489759 90 18413388731182876729", "200 152 16487258750874791417", "20645477 70 16415489224973353052", "21033648 29 16988266599990724641", "21267235 1 18409737296338497787", "21279426 13 18199190572693551348", "21709351 56 18335413591334205477", "220451 1 17240485805727062595", "23402539 116 18059850679929461621", "23536379 177 16732980916379817453", "23557571 272 18341622473140068877", "23559900 14 18059859506388129896", "3004659 81 18260553316724635692", "3545911 37 18411983546933006833", "4072396 5 18409721838302910666", "4214541 1 18410575085327938029", "4340502 62 15267344037120872548", "465052 167 17749112201219225578", "4990 188 18130795550714126086", "5104073 3 18337674229948044993", "522135 26 16805039627810784360", "5374978 207 11383838147563247126", "5385378 56 18270409265662475075", "542803 24 17312823775309168437", "59755656 215 18341051830683825487", "59755656 520 16877660184977387923", "633830 44 18338793515430846676", "8272917 22 17023182687422048402" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37518, 10, -2 }, { 1415, 10, -2 }, { 135, 10, -2 }, { 92, 10, -2 }, { 323, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { 25, 10, -2 }, { 2, 10, -2 }, { 97, 10, -2 }, { 0, 10, 0 }, { -137, 10, -2 }, { -4, 10, -2 }, { 5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 830467, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2003, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "31", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.55", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.66", "30 0.15", "31 0.15", "4 0.41", "5 0.11", "6 0.09", "7 -0.18", "8 0.03", "9 0.77" } }, { 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 { 22, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 donor", "5 2 3 4 5 9 rings", "6 6 10 11 14 15 16 rings", "6 8 12 13 17 18 19 rings" } } }, count { heavy-atom 19, 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 3 } }