PC-Compounds ::= { { id { id cid 46935979 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { o, o, o, 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, 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, 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, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 10, 60, 16, 26, 23, 65, 5, 8, 11, 19, 9, 13, 33, 7, 9, 12, 34, 10, 15, 21, 14, 20, 35, 17, 16, 18, 12, 36, 37, 38, 39, 14, 40, 41, 42, 43, 22, 44, 45, 17, 46, 47, 23, 48, 49, 50, 51, 52, 24, 25, 53, 54, 55, 56, 23, 57, 58, 59, 61, 62, 63, 27, 64, 66, 67, 68, 28, 69, 29, 30, 70, 31, 32, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, order { single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, 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, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 11, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 9, bottom 13, below 33, parity any, type tetrahedral }, tetrahedral { center 6, above 7, top 12, bottom 9, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 15, bottom 10, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 20, bottom 14, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 16, bottom 7, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 10, bottom 17, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 8, top 24, bottom 25, below 53, parity any, type tetrahedral }, tetrahedral { center 23, above 3, top 22, bottom 18, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 27, top 29, bottom 30, below 70, parity any, type tetrahedral }, planar { left 25, ltop 20, lbottom 64, right 27, rtop 69, rbottom 28, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 3728, 10, -3 }, { 42735, 10, -4 }, { 66108, 10, -4 }, { -11846, 10, -4 }, { -961, 10, -4 }, { 13229, 10, -4 }, { 27177, 10, -4 }, { -24207, 10, -4 }, { 12726, 10, -4 }, { 3863, 10, -3 }, { -12422, 10, -4 }, { 1116, 10, -4 }, { -3679, 10, -4 }, { -18985, 10, -4 }, { 28568, 10, -4 }, { 37771, 10, -4 }, { 23725, 10, -4 }, { 52602, 10, -4 }, { -9326, 10, -4 }, { -36684, 10, -4 }, { 28132, 10, -4 }, { 42473, 10, -4 }, { 53532, 10, -4 }, { -47775, 10, -4 }, { -41564, 10, -4 }, { 47139, 10, -4 }, { -45431, 10, -4 }, { -50291, 10, -4 }, { -64874, 10, -4 }, { -40437, 10, -4 }, { -74687, 10, -4 }, { -69773, 10, -4 }, { -324, 10, -3 }, { 12054, 10, -4 }, { -26658, 10, -4 }, { -19704, 10, -4 }, { -15282, 10, -4 }, { 416, 10, -4 }, { 2565, 10, -4 }, { 1021, 10, -4 }, { 38, 10, -4 }, { -2327, 10, -3 }, { -21506, 10, -4 }, { 26398, 10, -4 }, { 21185, 10, -4 }, { 43733, 10, -4 }, { 22772, 10, -4 }, { 55435, 10, -4 }, { 60251, 10, -4 }, { -10257, 10, -4 }, { 687, 10, -4 }, { -16462, 10, -4 }, { -34564, 10, -4 }, { 24675, 10, -4 }, { 38317, 10, -4 }, { 22033, 10, -4 }, { 44209, 10, -4 }, { 43006, 10, -4 }, { 53005, 10, -4 }, { 44407, 10, -4 }, { -5715, 10, -3 }, { -45197, 10, -4 }, { -49756, 10, -4 }, { -4189, 10, -3 }, { 7305, 10, -3 }, { 55024, 10, -4 }, { 38884, 10, -4 }, { 51349, 10, -4 }, { -45181, 10, -4 }, { -50099, 10, -4 }, { -65211, 10, -4 }, { -30182, 10, -4 }, { -42758, 10, -4 }, { -40615, 10, -4 }, { -74518, 10, -4 }, { -72333, 10, -4 }, { -8493, 10, -3 }, { -68748, 10, -4 }, { -80328, 10, -4 }, { -64218, 10, -4 } }, y { { 4214, 10, -4 }, { -17264, 10, -4 }, { 27522, 10, -4 }, { -11483, 10, -4 }, { -1621, 10, -3 }, { 4466, 10, -4 }, { 9666, 10, -4 }, { -18488, 10, -4 }, { -10809, 10, -4 }, { 1985, 10, -4 }, { 3865, 10, -4 }, { 10132, 10, -4 }, { -31234, 10, -4 }, { -32467, 10, -4 }, { 24898, 10, -4 }, { -13285, 10, -4 }, { -18531, 10, -4 }, { 7596, 10, -4 }, { -16155, 10, -4 }, { -19076, 10, -4 }, { 7621, 10, -4 }, { 30395, 10, -4 }, { 22651, 10, -4 }, { -27036, 10, -4 }, { -5148, 10, -4 }, { -30773, 10, -4 }, { 3704, 10, -4 }, { 17679, 10, -4 }, { 1986, 10, -3 }, { 27662, 10, -4 }, { 992, 10, -3 }, { 34124, 10, -4 }, { -11976, 10, -4 }, { 8336, 10, -4 }, { -13404, 10, -4 }, { 7864, 10, -4 }, { 7211, 10, -4 }, { 20952, 10, -4 }, { 8786, 10, -4 }, { -36948, 10, -4 }, { -35258, 10, -4 }, { -35619, 10, -4 }, { -40127, 10, -4 }, { 26863, 10, -4 }, { 30625, 10, -4 }, { -18094, 10, -4 }, { -29244, 10, -4 }, { 5521, 10, -4 }, { 2589, 10, -4 }, { -27007, 10, -4 }, { -13516, 10, -4 }, { -11547, 10, -4 }, { -24146, 10, -4 }, { -2297, 10, -4 }, { 8832, 10, -4 }, { 14962, 10, -4 }, { 30324, 10, -4 }, { 40964, 10, -4 }, { 24633, 10, -4 }, { -596, 10, -4 }, { -26425, 10, -4 }, { -37653, 10, -4 }, { -23411, 10, -4 }, { -2363, 10, -4 }, { 22565, 10, -4 }, { -32257, 10, -4 }, { -37726, 10, -4 }, { -33005, 10, -4 }, { 957, 10, -4 }, { 19202, 10, -4 }, { 18387, 10, -4 }, { 25776, 10, -4 }, { 37926, 10, -4 }, { 27204, 10, -4 }, { 10615, 10, -4 }, { -395, 10, -4 }, { 11891, 10, -4 }, { 36585, 10, -4 }, { 35241, 10, -4 }, { 41533, 10, -4 } }, z { { 19217, 10, -4 }, { -10057, 10, -4 }, { -295, 10, -4 }, { -2063, 10, -4 }, { 7797, 10, -4 }, { 2912, 10, -4 }, { -2542, 10, -4 }, { 4096, 10, -4 }, { 4458, 10, -4 }, { 4987, 10, -4 }, { -1404, 10, -4 }, { -5085, 10, -4 }, { 9071, 10, -4 }, { 807, 10, -3 }, { 409, 10, -4 }, { 2658, 10, -4 }, { 3911, 10, -4 }, { 1642, 10, -4 }, { -16613, 10, -4 }, { -4603, 10, -4 }, { -17921, 10, -4 }, { -2795, 10, -4 }, { 4297, 10, -4 }, { 232, 10, -3 }, { -7768, 10, -4 }, { -9938, 10, -4 }, { 1548, 10, -4 }, { -1624, 10, -4 }, { 3327, 10, -4 }, { 4566, 10, -4 }, { -3, 10, -1 }, { 424, 10, -4 }, { 1773, 10, -3 }, { 13153, 10, -4 }, { 1355, 10, -3 }, { -8488, 10, -4 }, { 8642, 10, -4 }, { -3456, 10, -4 }, { -15844, 10, -4 }, { 985, 10, -4 }, { 18553, 10, -4 }, { 1765, 10, -3 }, { 648, 10, -4 }, { 10988, 10, -4 }, { -5326, 10, -4 }, { 10549, 10, -4 }, { 5422, 10, -4 }, { -8742, 10, -4 }, { 7736, 10, -4 }, { -1773, 10, -3 }, { -2015, 10, -3 }, { -2353, 10, -3 }, { -14092, 10, -4 }, { -2099, 10, -3 }, { -21703, 10, -4 }, { -23305, 10, -4 }, { -13628, 10, -4 }, { 103, 10, -4 }, { 15067, 10, -4 }, { 23757, 10, -4 }, { -3334, 10, -4 }, { 3039, 10, -4 }, { 1247, 10, -3 }, { -18271, 10, -4 }, { 4373, 10, -4 }, { -2491, 10, -4 }, { -8194, 10, -4 }, { -19784, 10, -4 }, { 12065, 10, -4 }, { -12503, 10, -4 }, { 14208, 10, -4 }, { 1279, 10, -4 }, { 1564, 10, -4 }, { 15513, 10, -4 }, { -1393, 10, -3 }, { -197, 10, -4 }, { 349, 10, -4 }, { -10198, 10, -4 }, { 3143, 10, -4 }, { 6247, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC2FAB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1062103, 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 { 60986, 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 { "10 15 18186522120684399281", "10050765 1 18410575102080955115", "10411042 1 17544471955835660354", "10675989 125 18338234860692680114", "10906281 52 17822863103747190220", "1100329 8 18265896856450168219", "11513181 2 18272655670538366302", "11578080 2 17130399458806381170", "12107183 9 18263070029356643906", "12925494 130 18338510958434243873", "13073987 5 18335420213889075275", "13140716 1 18261388927580432251", "13944108 23 17838898132140009809", "14394314 77 18411984625250581465", "14790565 3 18336827503120884065", "15001296 14 18333446534909437505", "15064981 113 16845013377729132525", "15238133 3 18334299807440524892", "15320467 1 17328868111234306445", "15840311 113 18337112268327718277", "16112460 7 18341620261242837649", "17844677 252 18411143549545016547", "20715895 44 18410571764806398738", "21033648 144 18334002896535676725", "21033648 29 18040445399115949531", "21279426 13 18411985723970067527", "21304253 335 18261112997490578678", "21421861 104 17822556228170211978", "23522609 53 17459199641429582180", "23559900 14 18411699877218120998", "23569914 152 17484260569152590380", "249057 3 18270118993986158686", "335352 9 18337111159841209254", "3493558 16 18337678627815467069", "350125 39 18262520286306143069", "3680242 22 18041265596314880682", "4073 2 18261114114092573594", "4144715 1 18335431200457889427", "44802255 64 17488187186994297132", "460360 51 18263944235563365810", "5104073 3 18040428919147165067", "5171179 24 17557410283554539417", "5265222 85 17834124422425420052", "6086070 43 16988556944248669224", "633830 44 18410566276012871879", "636775 72 18124028190238641888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64094, 10, -2 }, { 1627, 10, -2 }, { 435, 10, -2 }, { 11, 10, -1 }, { 1342, 10, -2 }, { 3, 10, -2 }, { 17, 10, -2 }, { 1378, 10, -2 }, { 18, 10, -2 }, { 85, 10, -2 }, { -35, 10, -2 }, { -66, 10, -2 }, { -33, 10, -2 }, { 41, 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 { 1336524, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3625, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 31, 10, 13, 3, 14, 37, 12, 2, 30, 25, 8, 21, 42, 15, 28, 5, 22, 11, 27, 34, 29, 6, 35, 32, 36, 24, 26, 41, 18, 19, 23, 16, 38, 7, 40, 33, 17, 39, 20, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "10 0.28", "16 0.42", "17 -0.29", "2 -0.56", "20 0.14", "23 0.28", "25 -0.29", "26 0.28", "27 -0.29", "28 0.14", "3 -0.68", "47 0.15", "5 0.14", "6 0.14", "60 0.4", "64 0.15", "65 0.4", "69 0.15", "9 -0.28" } }, { 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 { 7, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 3 donor", "1 30 hydrophobe", "3 29 31 32 hydrophobe", "5 4 5 8 13 14 rings", "6 4 5 6 9 11 12 rings", "6 6 7 9 10 16 17 rings", "6 7 10 15 18 22 23 rings" } } }, count { heavy-atom 32, atom-chiral 10, atom-chiral-def 7, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }