PC-Compounds ::= { { id { id cid 66298063 }, 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 }, element { br, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 13, 7, 11, 11, 16, 12, 19, 16, 35, 36, 7, 8, 22, 23, 13, 14, 24, 25, 10, 11, 15, 12, 17, 18, 16, 26, 27, 28, 19, 29, 20, 30, 21, 31, 32, 21, 33, 34 }, order { single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 47409, 10, -4 }, { 11096, 10, -4 }, { 6528, 10, -4 }, { -37847, 10, -4 }, { 23895, 10, -4 }, { 3307, 10, -3 }, { 24101, 10, -4 }, { 31941, 10, -4 }, { -11104, 10, -4 }, { -20262, 10, -4 }, { 2981, 10, -4 }, { -33718, 10, -4 }, { 29014, 10, -4 }, { 40842, 10, -4 }, { -15327, 10, -4 }, { 19674, 10, -4 }, { -16302, 10, -4 }, { -42812, 10, -4 }, { -28691, 10, -4 }, { -25608, 10, -4 }, { -38878, 10, -4 }, { 29936, 10, -4 }, { 43521, 10, -4 }, { 34726, 10, -4 }, { 21552, 10, -4 }, { 39839, 10, -4 }, { 51361, 10, -4 }, { 38095, 10, -4 }, { -8522, 10, -4 }, { -6011, 10, -4 }, { -53268, 10, -4 }, { -32571, 10, -4 }, { -22515, 10, -4 }, { -46206, 10, -4 }, { 32148, 10, -4 }, { 16771, 10, -4 } }, y { { 10226, 10, -4 }, { -2469, 10, -4 }, { 17439, 10, -4 }, { 4712, 10, -4 }, { 28867, 10, -4 }, { -1177, 10, -3 }, { -1194, 10, -4 }, { -24969, 10, -4 }, { 6013, 10, -4 }, { -1143, 10, -4 }, { 7051, 10, -4 }, { -1538, 10, -4 }, { 8983, 10, -4 }, { -35783, 10, -4 }, { 12463, 10, -4 }, { 18104, 10, -4 }, { -7783, 10, -4 }, { -8648, 10, -4 }, { 11511, 10, -4 }, { -14819, 10, -4 }, { -15251, 10, -4 }, { -13604, 10, -4 }, { -8698, 10, -4 }, { -23382, 10, -4 }, { -28487, 10, -4 }, { -45066, 10, -4 }, { -32763, 10, -4 }, { -37865, 10, -4 }, { 18092, 10, -4 }, { -7663, 10, -4 }, { -9139, 10, -4 }, { 16347, 10, -4 }, { -19939, 10, -4 }, { -20718, 10, -4 }, { 27591, 10, -4 }, { 3532, 10, -3 } }, z { { 7738, 10, -4 }, { -7857, 10, -4 }, { 4932, 10, -4 }, { -13859, 10, -4 }, { 16074, 10, -4 }, { -10065, 10, -4 }, { -4502, 10, -4 }, { -2327, 10, -4 }, { -6287, 10, -4 }, { 1544, 10, -4 }, { -287, 10, -3 }, { -267, 10, -3 }, { 3418, 10, -4 }, { -8245, 10, -4 }, { -17821, 10, -4 }, { 7895, 10, -4 }, { 13278, 10, -4 }, { 5112, 10, -4 }, { -21135, 10, -4 }, { 2087, 10, -3 }, { 16778, 10, -4 }, { -20443, 10, -4 }, { -10963, 10, -4 }, { 8163, 10, -4 }, { -2342, 10, -4 }, { -2535, 10, -4 }, { -8003, 10, -4 }, { -18634, 10, -4 }, { -24128, 10, -4 }, { 16778, 10, -4 }, { 2124, 10, -4 }, { -3004, 10, -3 }, { 29931, 10, -4 }, { 22641, 10, -4 }, { 21798, 10, -4 }, { 19252, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F3A0CF00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 699891, 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 { 45839, 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 { "10366900 7 18336541715612133196", "11370993 144 18411708664514973905", "11582403 64 16677453431804953309", "11640471 11 16343152449033718641", "11796584 16 17822564994135457978", "12202030 40 18261404337827826271", "12236239 1 16415201216955999005", "12363563 72 18056196878331535470", "12549972 3 18338509747036954969", "12553582 1 17917158174185550038", "12596602 18 16845292807979312258", "12788726 201 17405141825430883834", "13134695 92 18201714020952448548", "13140716 1 17842544421866281848", "13533116 47 18342470269999336371", "13544592 145 18187927218834131511", "13583140 156 17488749016256503371", "14022347 108 16805615819011106185", "14251757 17 18115026299351780482", "14386348 63 18333734645161928539", "15422964 175 18409736174719225752", "16752209 62 16733252530744469873", "18915476 22 18341325690883863216", "19049666 15 18335132055779565657", "19862831 5 14562807793684130841", "20603629 256 18131353007663221754", "20645477 70 18271235041527895590", "20693207 138 18188215286491060126", "21033650 10 16661216815175223436", "22943178 12 18261106378845787469", "23526113 38 18337940199997656416", "23557571 272 17894907451341261837", "23559900 14 18040716922764179270", "31174 14 18343309192558968168", "458136 41 18197506331776567244", "474 4 16986580112600123152", "602551 16 17458336485529399760", "6049 1 18333734619487297765", "633830 44 17201088238452114384", "7615 1 16343980325465349773", "77492 1 16487256616334256037", "81228 2 17603588551875897805", "9709674 26 18186518799888760646" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41819, 10, -2 }, { 904, 10, -2 }, { 279, 10, -2 }, { 183, 10, -2 }, { 13, 10, -1 }, { 158, 10, -2 }, { -3, 10, -2 }, { 348, 10, -2 }, { -61, 10, -2 }, { 36, 10, -1 }, { -16, 10, -2 }, { -128, 10, -2 }, { -2, 10, -1 }, { 366, 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 { 901294, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2353, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 22, 23, 12, 6, 25, 7, 17, 13, 21, 24, 5, 19, 11, 20, 18, 2, 15, 16, 4, 14, 1, 9, 8, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.11", "11 0.62", "12 0.31", "13 0.11", "15 -0.15", "16 0.41", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.62", "20 -0.15", "21 -0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "4 -0.62", "5 -0.9", "6 0.14", "7 0.17" } }, { 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 { 3, 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 { "9", "1 1 hydrophobe", "1 14 hydrophobe", "1 4 acceptor", "1 5 donor", "3 2 3 11 cation", "3 3 5 16 cation", "6 10 12 17 18 20 21 rings", "6 2 3 7 11 13 16 rings", "6 4 9 10 12 15 19 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }