PC-Compounds ::= { { id { id cid 28134378 }, 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 { s, 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, h }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 14, 15, 11, 29, 9, 18, 13, 31, 32, 32, 14, 16, 10, 12, 17, 10, 13, 33, 12, 14, 34, 19, 16, 21, 22, 19, 35, 20, 36, 37, 38, 23, 24, 25, 39, 26, 40, 27, 41, 28, 42, 26, 43, 44, 30, 45, 30, 46, 32, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, double, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 14, right 12, rtop 8, rbottom 34, 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, 50, 51, 52 }, conformers { { x { { -38826, 10, -4 }, { -13254, 10, -4 }, { 34853, 10, -4 }, { 39505, 10, -4 }, { 8045, 10, -4 }, { -8162, 10, -4 }, { -42968, 10, -4 }, { 651, 10, -4 }, { 24453, 10, -4 }, { 11383, 10, -4 }, { -20694, 10, -4 }, { -13108, 10, -4 }, { 26789, 10, -4 }, { -33946, 10, -4 }, { -54494, 10, -4 }, { -54809, 10, -4 }, { 2987, 10, -4 }, { 3246, 10, -3 }, { 16057, 10, -4 }, { 45334, 10, -4 }, { -65699, 10, -4 }, { -66775, 10, -4 }, { 4892, 10, -3 }, { 53715, 10, -4 }, { -77414, 10, -4 }, { -77967, 10, -4 }, { 6089, 10, -3 }, { 65685, 10, -4 }, { -14213, 10, -4 }, { 69274, 10, -4 }, { 45069, 10, -4 }, { -3742, 10, -4 }, { 9264, 10, -4 }, { -17019, 10, -4 }, { -5273, 10, -4 }, { 2516, 10, -3 }, { 28568, 10, -4 }, { 17802, 10, -4 }, { -6534, 10, -3 }, { -67316, 10, -4 }, { 42488, 10, -4 }, { 51041, 10, -4 }, { -86202, 10, -4 }, { -87166, 10, -4 }, { 63688, 10, -4 }, { 72215, 10, -4 }, { -11573, 10, -4 }, { -24205, 10, -4 }, { 78596, 10, -4 }, { 55263, 10, -4 }, { 39225, 10, -4 }, { 4545, 10, -3 } }, y { { 2975, 10, -4 }, { 1302, 10, -4 }, { 9195, 10, -4 }, { 31442, 10, -4 }, { -18384, 10, -4 }, { -31461, 10, -4 }, { 823, 10, -4 }, { 2042, 10, -3 }, { 16593, 10, -4 }, { 12926, 10, -4 }, { 8041, 10, -4 }, { 16554, 10, -4 }, { 27755, 10, -4 }, { 3963, 10, -4 }, { -2123, 10, -4 }, { -2691, 10, -4 }, { 3158, 10, -3 }, { -4697, 10, -4 }, { 35249, 10, -4 }, { -12214, 10, -4 }, { -5385, 10, -4 }, { -6667, 10, -4 }, { -17132, 10, -4 }, { -1428, 10, -3 }, { -9288, 10, -4 }, { -9928, 10, -4 }, { -24116, 10, -4 }, { -21262, 10, -4 }, { -16146, 10, -4 }, { -26179, 10, -4 }, { 25844, 10, -4 }, { -22706, 10, -4 }, { 4462, 10, -4 }, { 21167, 10, -4 }, { 37529, 10, -4 }, { -8821, 10, -4 }, { -6187, 10, -4 }, { 4396, 10, -3 }, { -4909, 10, -4 }, { -7201, 10, -4 }, { -15561, 10, -4 }, { -10479, 10, -4 }, { -11855, 10, -4 }, { -12985, 10, -4 }, { -27938, 10, -4 }, { -22865, 10, -4 }, { -17925, 10, -4 }, { -20141, 10, -4 }, { -31612, 10, -4 }, { 29633, 10, -4 }, { 28853, 10, -4 }, { 14926, 10, -4 } }, z { { 17627, 10, -4 }, { -15979, 10, -4 }, { 9276, 10, -4 }, { -6731, 10, -4 }, { -19083, 10, -4 }, { -28532, 10, -4 }, { -774, 10, -3 }, { 2906, 10, -4 }, { 4511, 10, -4 }, { 7726, 10, -4 }, { -1467, 10, -4 }, { 6296, 10, -4 }, { -3522, 10, -4 }, { 1262, 10, -4 }, { 12543, 10, -4 }, { -1423, 10, -4 }, { -5128, 10, -4 }, { 1145, 10, -3 }, { -8339, 10, -4 }, { 9735, 10, -4 }, { 20352, 10, -4 }, { -7774, 10, -4 }, { -2816, 10, -4 }, { 20691, 10, -4 }, { 13818, 10, -4 }, { -62, 10, -4 }, { -4409, 10, -4 }, { 19098, 10, -4 }, { -11667, 10, -4 }, { 6547, 10, -4 }, { -18612, 10, -4 }, { -20555, 10, -4 }, { 1421, 10, -3 }, { 15318, 10, -4 }, { -895, 10, -3 }, { 4351, 10, -4 }, { 21599, 10, -4 }, { -14596, 10, -4 }, { 31192, 10, -4 }, { -1861, 10, -3 }, { -11435, 10, -4 }, { 30515, 10, -4 }, { 19676, 10, -4 }, { -497, 10, -3 }, { -14183, 10, -4 }, { 27627, 10, -4 }, { -119, 10, -3 }, { -13629, 10, -4 }, { 5306, 10, -4 }, { -19737, 10, -4 }, { -27366, 10, -4 }, { -1792, 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 "01AD4BEA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1075726, 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 { 50879, 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 { "10692045 39 17203611462623067550", "11135926 11 18192979634179459324", "117089 54 18047753702846640090", "12047536 79 13973414474267630906", "12107698 1 18335701611313385512", "12422481 6 17988922219592083094", "13533116 47 18337111262851930793", "13540713 4 18116129139764587020", "13673619 4 17894347757115247993", "13692114 37 16845572063038323535", "13782708 43 17458338646071971171", "16110190 28 18201425996514419978", "20642791 239 10953754291364629813", "208703 8 18188772726782226918", "21304304 249 18341894082729939567", "21365058 113 17676491639710754844", "21585482 310 18334024882384158995", "23559900 14 16877950472857568381", "25269216 80 13407090219257358233", "255183 451 18260833674683217396", "3383291 50 18411132520043036619", "34797466 226 16443348740739987461", "4112364 45 13542466410756821644", "46194498 28 17168139070623549652", "465052 167 18408045130330873841", "513202 73 18334572413415439501", "513532 50 14490764515088640598", "54039377 194 18336547119488288498", "563151 248 16487246660394199959", "6679774 75 18343590646067248214", "7970288 3 18188484667019453922", "9962374 69 18339069488491478650" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63779, 10, -2 }, { 1971, 10, -2 }, { 386, 10, -2 }, { 212, 10, -2 }, { 1481, 10, -2 }, { 238, 10, -2 }, { 6, 10, -1 }, { -1569, 10, -2 }, { -873, 10, -2 }, { -733, 10, -2 }, { 15, 10, -1 }, { 1, 10, -1 }, { -146, 10, -2 }, { -206, 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 { 1361792, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3551, 10, -1 } } } } }, 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, 73, 80, 56, 70, 61, 78, 134, 29, 133, 94, 108, 37, 117, 32, 65, 49, 129, 41, 107, 19, 85, 33, 120, 128, 38, 132, 39, 36, 66, 121, 72, 82, 92, 55, 98, 50, 53, 118, 88, 42, 96, 116, 122, 125, 69, 47, 104, 90, 97, 102, 71, 46, 106, 99, 77, 123, 54, 87, 84, 52, 93, 114, 26, 130, 95, 8, 21, 27, 16, 124, 51, 74, 110, 62, 131, 135, 91, 89, 100, 101, 63, 58, 45, 115, 76, 64, 10, 57, 35, 75, 17, 109, 2, 105, 13, 127, 59, 81, 40, 83, 60, 67, 44, 4, 6, 28, 30, 68, 126, 9, 86, 31, 25, 11, 113, 18, 112, 24, 22, 7, 111, 136, 34, 48, 12, 43, 79, 103, 23, 119, 20, 14, 5, 3, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.08", "10 -0.15", "11 0.15", "12 -0.18", "13 0.08", "14 0.33", "15 0.04", "16 0.23", "17 -0.15", "18 0.42", "19 -0.15", "2 -0.33", "20 -0.14", "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 0.12", "3 -0.36", "30 -0.15", "31 0.28", "32 0.91", "33 0.15", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "5 -0.9", "6 -0.9", "7 -0.57", "8 0.03", "9 0.08" } }, { 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 { 9, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 32 anion", "5 1 7 14 15 16 rings", "6 15 16 21 22 25 26 rings", "6 20 23 24 27 28 30 rings", "6 8 9 10 13 17 19 rings" } } }, count { heavy-atom 32, 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 1 } } }