PC-Compounds ::= { { id { id cid 53362017 }, 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 }, element { cl, cl, cl, s, s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28 }, aid2 { 24, 25, 26, 20, 21, 20, 17, 19, 14, 15, 16, 10, 12, 13, 17, 40, 18, 19, 20, 14, 29, 30, 15, 31, 32, 33, 34, 35, 36, 37, 38, 39, 18, 41, 42, 21, 22, 23, 43, 24, 25, 26, 27, 28, 28, 44, 45 }, order { single, single, single, single, single, double, double, 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, double, single, single, single, double, double, single, single, double, single, single } }, stereo { planar { left 21, ltop 4, lbottom 19, right 22, rtop 23, rbottom 43, 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 }, conformers { { x { { -51257, 10, -4 }, { -31588, 10, -4 }, { -78695, 10, -4 }, { -18462, 10, -4 }, { 6341, 10, -4 }, { 22169, 10, -4 }, { -4993, 10, -4 }, { 76221, 10, -4 }, { 48458, 10, -4 }, { 38152, 10, -4 }, { 2494, 10, -4 }, { 54622, 10, -4 }, { 5843, 10, -3 }, { 66212, 10, -4 }, { 70019, 10, -4 }, { 87253, 10, -4 }, { 25363, 10, -4 }, { 15575, 10, -4 }, { -6747, 10, -4 }, { -2012, 10, -4 }, { -19353, 10, -4 }, { -29881, 10, -4 }, { -42667, 10, -4 }, { -53173, 10, -4 }, { -44215, 10, -4 }, { -65226, 10, -4 }, { -56269, 10, -4 }, { -66773, 10, -4 }, { 4717, 10, -3 }, { 58259, 10, -4 }, { 62321, 10, -4 }, { 53794, 10, -4 }, { 70824, 10, -4 }, { 62327, 10, -4 }, { 66377, 10, -4 }, { 77446, 10, -4 }, { 92138, 10, -4 }, { 83926, 10, -4 }, { 94912, 10, -4 }, { 40314, 10, -4 }, { 15373, 10, -4 }, { 18864, 10, -4 }, { -29512, 10, -4 }, { -57649, 10, -4 }, { -76095, 10, -4 } }, y { { 20506, 10, -4 }, { -30234, 10, -4 }, { 9943, 10, -4 }, { 5257, 10, -4 }, { 15648, 10, -4 }, { -5699, 10, -4 }, { 8189, 10, -4 }, { -6699, 10, -4 }, { 657, 10, -4 }, { 9856, 10, -4 }, { 12446, 10, -4 }, { -532, 10, -4 }, { 4522, 10, -4 }, { -10557, 10, -4 }, { -5504, 10, -4 }, { -16284, 10, -4 }, { 571, 10, -3 }, { 17253, 10, -4 }, { 8279, 10, -4 }, { 11558, 10, -4 }, { 384, 10, -3 }, { -637, 10, -4 }, { -5185, 10, -4 }, { 38, 10, -2 }, { -18571, 10, -4 }, { -601, 10, -4 }, { -22973, 10, -4 }, { -13988, 10, -4 }, { -4031, 10, -4 }, { 9216, 10, -4 }, { 14604, 10, -4 }, { 4759, 10, -4 }, { -10773, 10, -4 }, { -20632, 10, -4 }, { -15254, 10, -4 }, { -1984, 10, -4 }, { -16802, 10, -4 }, { -26363, 10, -4 }, { -13121, 10, -4 }, { 19468, 10, -4 }, { 21654, 10, -4 }, { 25019, 10, -4 }, { -1175, 10, -4 }, { -33369, 10, -4 }, { -17596, 10, -4 } }, z { { -7158, 10, -4 }, { -2971, 10, -4 }, { 5416, 10, -4 }, { 13628, 10, -4 }, { 27111, 10, -4 }, { -7081, 10, -4 }, { -21955, 10, -4 }, { 2094, 10, -4 }, { -85, 10, -3 }, { -538, 10, -4 }, { -5, 10, -3 }, { 12399, 10, -4 }, { -10878, 10, -4 }, { 1212, 10, -3 }, { -11162, 10, -4 }, { 1817, 10, -4 }, { -3817, 10, -4 }, { -3405, 10, -4 }, { -9842, 10, -4 }, { 13228, 10, -4 }, { -3441, 10, -4 }, { -10302, 10, -4 }, { -4528, 10, -4 }, { -2664, 10, -4 }, { -925, 10, -4 }, { 2804, 10, -4 }, { 4543, 10, -4 }, { 6409, 10, -4 }, { 19652, 10, -4 }, { 15937, 10, -4 }, { -8877, 10, -4 }, { -2082, 10, -3 }, { 22069, 10, -4 }, { 10099, 10, -4 }, { -14676, 10, -4 }, { -18425, 10, -4 }, { 11611, 10, -4 }, { -915, 10, -4 }, { -535, 10, -3 }, { 1937, 10, -4 }, { -13443, 10, -4 }, { 3556, 10, -4 }, { -21163, 10, -4 }, { 7408, 10, -4 }, { 10686, 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 "032E3D6100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 595282, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40597, 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 16702297962966331520", "10165383 225 18340771447895008145", "10299344 5 17967254191293630254", "10319926 262 18270956951412461057", "10670039 82 13840254871479779694", "10674148 151 18040433295613422353", "11135926 11 18334285449001331607", "11297750 10 14330920697467624484", "11456790 92 17703524285307100691", "11524674 6 17918273177486290167", "117089 54 17244999477396803755", "11719270 70 18202004322203185838", "11796584 16 18342180002849907031", "11991303 11 13045954520295204384", "12166972 35 18260551156024341644", "13540713 4 15983439343475031916", "13540713 5 14997940486908395324", "13668630 136 18334575716682860598", "13782708 43 18269832185034404687", "13885169 127 18335983086348481868", "13911987 19 13840257105142243841", "14251752 14 18335137583507879693", "14420673 8 18335984255070242139", "14767858 380 15502370127989048192", "14856354 85 18114181956468989063", "15021287 119 17603592932732101197", "15119646 104 17894910690247665714", "15183329 4 15574709197283242400", "15198563 99 15068609457805596182", "15230672 131 18408317770375922515", "15348495 7 17703220853344300482", "15352257 5 18333168367004952834", "15419008 91 18267845277624775008", "15961568 22 9223241753581355979", "17980427 23 13183019657283636529", "18643901 69 17967817120089077246", "19841028 212 18189331270210525138", "21150785 3 13045945698669136938", "21267235 1 17240205447969518813", "21365058 27 14996283626201124401", "21792934 111 16702300135523873792", "22224240 67 13973965398170289548", "23035841 295 18408041822768329431", "23198884 109 17312824892132677065", "23516275 137 18042702601761792890", "23522609 53 17677919875509317756", "23559900 14 18270113664390712809", "23569943 247 17313651647155709555", "23576562 1 13913178997278001463", "24771293 8 13254800152573227945", "249057 3 18408603669601152941", "3004659 81 18334296500399868804", "3383291 50 17632297899709559335", "397830 11 17916293025620996040", "4098825 35 18040152903000008037", "4107672 100 17895187762740557757", "5104073 3 16199297883799629915", "5265222 85 18266187308035147831", "5381727 24 18201720666311184743", "559249 180 18409166628117920455", "59755656 520 16515686654534634529", "6009941 240 18342738464631270573", "6371380 46 18201996647259768163", "999808 66 17530974613623345731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55787, 10, -2 }, { 2373, 10, -2 }, { 219, 10, -2 }, { 157, 10, -2 }, { 2777, 10, -2 }, { 111, 10, -2 }, { -47, 10, -2 }, { 979, 10, -2 }, { -171, 10, -2 }, { -257, 10, -2 }, { -36, 10, -2 }, { 82, 10, -2 }, { -69, 10, -2 }, { 37, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1127948, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3302, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 56, 34, 62, 60, 29, 18, 37, 23, 50, 3, 41, 19, 54, 52, 10, 32, 61, 30, 40, 25, 28, 15, 47, 31, 59, 53, 20, 49, 11, 17, 45, 55, 51, 14, 33, 35, 2, 43, 38, 16, 21, 4, 27, 7, 48, 58, 22, 57, 13, 42, 36, 39, 6, 8, 44, 9, 24, 5, 46, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "32", "1 -0.18", "10 -0.42", "11 -0.42", "12 0.27", "13 0.27", "14 0.27", "15 0.27", "16 0.27", "17 0.57", "18 0.36", "19 0.62", "2 -0.18", "20 0.58", "21 0.12", "22 -0.18", "23 0.03", "24 0.18", "25 0.18", "26 0.18", "27 -0.15", "28 -0.15", "3 -0.18", "4 -0.24", "40 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.38", "6 -0.57", "7 -0.57", "8 -0.81", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "5 4 11 19 20 21 rings", "6 23 24 25 26 27 28 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 28, 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 2 } } }