PC-Compounds ::= { { id { id cid 53872160 }, 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, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 20 }, aid2 { 2, 8, 48, 21, 49, 21, 6, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 11, 29, 30, 12, 31, 32, 33, 34, 17, 37, 14, 15, 35, 36, 16, 38, 39, 21, 40, 41, 19, 42, 20, 43, 19, 20, 44, 45, 46, 47 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 10, below 28, parity any, type tetrahedral }, planar { left 10, ltop 8, lbottom 31, right 12, rtop 17, rbottom 37, parity any, type planar }, planar { left 16, ltop 14, lbottom 42, right 19, rtop 18, rbottom 46, parity any, type planar }, planar { left 17, ltop 12, lbottom 43, right 20, rtop 18, rbottom 47, parity any, 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 { { 50719, 10, -4 }, { 61339, 10, -4 }, { -25209, 10, -4 }, { -47569, 10, -4 }, { 33963, 10, -4 }, { 44368, 10, -4 }, { 30695, 10, -4 }, { 40432, 10, -4 }, { 19771, 10, -4 }, { 27622, 10, -4 }, { 17487, 10, -4 }, { 17035, 10, -4 }, { -51436, 10, -4 }, { -51646, 10, -4 }, { -39205, 10, -4 }, { -39531, 10, -4 }, { 4778, 10, -4 }, { -18607, 10, -4 }, { -31003, 10, -4 }, { -5803, 10, -4 }, { -38199, 10, -4 }, { 37685, 10, -4 }, { 24701, 10, -4 }, { 46587, 10, -4 }, { 53805, 10, -4 }, { 27592, 10, -4 }, { 39898, 10, -4 }, { 39573, 10, -4 }, { 2245, 10, -3 }, { 10373, 10, -4 }, { 27209, 10, -4 }, { 14457, 10, -4 }, { 26599, 10, -4 }, { 9592, 10, -4 }, { -6057, 10, -3 }, { -51833, 10, -4 }, { 17508, 10, -4 }, { -52823, 10, -4 }, { -60519, 10, -4 }, { -39749, 10, -4 }, { -30059, 10, -4 }, { -37726, 10, -4 }, { 4273, 10, -4 }, { -17713, 10, -4 }, { -20038, 10, -4 }, { -33117, 10, -4 }, { -5328, 10, -4 }, { 67296, 10, -4 }, { -24279, 10, -4 } }, y { { 17248, 10, -4 }, { 11576, 10, -4 }, { -19948, 10, -4 }, { -20339, 10, -4 }, { -14791, 10, -4 }, { -372, 10, -3 }, { -23128, 10, -4 }, { 733, 10, -3 }, { -33693, 10, -4 }, { 14211, 10, -4 }, { -42232, 10, -4 }, { 15182, 10, -4 }, { -2513, 10, -4 }, { 9751, 10, -4 }, { -11552, 10, -4 }, { 18498, 10, -4 }, { 21881, 10, -4 }, { 29753, 10, -4 }, { 21222, 10, -4 }, { 22843, 10, -4 }, { -17578, 10, -4 }, { -21571, 10, -4 }, { -10477, 10, -4 }, { 812, 10, -4 }, { -8316, 10, -4 }, { -16469, 10, -4 }, { -28054, 10, -4 }, { 3166, 10, -4 }, { -40255, 10, -4 }, { -28747, 10, -4 }, { 1867, 10, -3 }, { -36041, 10, -4 }, { -47634, 10, -4 }, { -49581, 10, -4 }, { -833, 10, -3 }, { 829, 10, -4 }, { 10765, 10, -4 }, { 6545, 10, -4 }, { 1575, 10, -3 }, { -19844, 10, -4 }, { -5932, 10, -4 }, { 22764, 10, -4 }, { 26236, 10, -4 }, { 3428, 10, -3 }, { 38107, 10, -4 }, { 1688, 10, -3 }, { 18549, 10, -4 }, { 957, 10, -3 }, { -24017, 10, -4 } }, z { { 431, 10, -4 }, { -7668, 10, -4 }, { -624, 10, -3 }, { -10431, 10, -4 }, { 12362, 10, -4 }, { 10358, 10, -4 }, { -72, 10, -4 }, { 456, 10, -4 }, { 1735, 10, -4 }, { 4237, 10, -4 }, { -10639, 10, -4 }, { -3945, 10, -4 }, { 12428, 10, -4 }, { 3212, 10, -4 }, { 10708, 10, -4 }, { 4786, 10, -4 }, { -25, 10, -3 }, { -4712, 10, -4 }, { -522, 10, -3 }, { -8443, 10, -4 }, { -309, 10, -3 }, { 20149, 10, -4 }, { 16341, 10, -4 }, { 20117, 10, -4 }, { 7154, 10, -4 }, { -8207, 10, -4 }, { -3456, 10, -4 }, { -9662, 10, -4 }, { 10101, 10, -4 }, { 4457, 10, -4 }, { 14156, 10, -4 }, { -19142, 10, -4 }, { -13394, 10, -4 }, { -8784, 10, -4 }, { 10669, 10, -4 }, { 22873, 10, -4 }, { -13867, 10, -4 }, { -7206, 10, -4 }, { 5576, 10, -4 }, { 17852, 10, -4 }, { 12899, 10, -4 }, { 14617, 10, -4 }, { 9697, 10, -4 }, { 5247, 10, -4 }, { -11682, 10, -4 }, { -14988, 10, -4 }, { -1843, 10, -3 }, { -249, 10, -4 }, { -15117, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0336062000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 87646, 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 { 30503, 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 { "11552529 35 18202560696519413665", "11756154 5 17113814090649379174", "12596602 18 17274543242611086737", "13255334 9 18118969091955655000", "13551218 46 18336271167849732529", "14617045 38 18410581673280346905", "14681488 357 18055925298627340894", "14790565 3 18265900353123681564", "15537594 2 18335428979922477777", "1813 80 17167869642687030925", "20621476 51 18270390728730993751", "21673915 165 18408039606602218968", "3246872 21 18195800989031318975", "338550 245 18334019380287829436", "5047190 48 18411699876516345374", "5309563 4 18119251920327475707", "6431902 208 18187928434272985625", "6433294 58 18267022760762923078" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40869, 10, -2 }, { 1335, 10, -2 }, { 475, 10, -2 }, { 11, 10, -1 }, { 85, 10, -2 }, { 351, 10, -2 }, { 12, 10, -2 }, { -19, 10, -2 }, { 208, 10, -2 }, { -137, 10, -2 }, { -161, 10, -2 }, { 21, 10, -2 }, { 41, 10, -2 }, { -14, 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 { 768443, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2525, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 71, 82, 40, 53, 42, 116, 23, 115, 130, 125, 54, 84, 19, 93, 15, 49, 77, 33, 153, 128, 122, 104, 138, 24, 137, 73, 36, 155, 64, 149, 35, 59, 83, 60, 89, 113, 88, 38, 45, 126, 119, 20, 55, 11, 140, 66, 102, 108, 21, 63, 50, 133, 107, 152, 65, 32, 106, 75, 136, 120, 41, 121, 12, 70, 114, 46, 51, 154, 94, 90, 97, 67, 26, 34, 10, 111, 142, 62, 87, 1, 123, 29, 101, 78, 56, 85, 92, 17, 86, 143, 127, 147, 69, 16, 47, 134, 156, 148, 52, 31, 95, 135, 131, 110, 79, 144, 3, 22, 48, 100, 146, 18, 61, 14, 109, 8, 105, 99, 68, 39, 98, 43, 96, 80, 57, 4, 30, 141, 72, 44, 76, 112, 145, 117, 129, 28, 118, 103, 9, 6, 27, 150, 5, 58, 124, 151, 7, 13, 25, 37, 139, 91, 74, 81, 132 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.28", "10 -0.29", "12 -0.15", "14 0.14", "15 0.06", "16 -0.29", "17 -0.15", "18 0.28", "19 -0.29", "2 -0.4", "20 -0.29", "21 0.66", "3 -0.65", "31 0.15", "37 0.15", "4 -0.57", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.5", "8 0.42" } }, { 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 { 13, 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 { "6", "1 11 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 21 anion", "4 13 14 15 16 hydrophobe", "4 5 6 7 9 hydrophobe" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 1 } } }