PC-Compounds ::= { { id { id cid 32288451 }, 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 }, element { s, s, o, o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 5, 6, 8, 12, 12, 18, 15, 23, 17, 23, 24, 10, 14, 22, 24, 40, 11, 26, 27, 13, 16, 19, 15, 28, 29, 30, 31, 17, 20, 32, 20, 21, 22, 21, 33, 34, 35, 36, 37, 38, 39, 25, 41, 42, 43 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -6686, 10, -4 }, { -26774, 10, -4 }, { 45897, 10, -4 }, { 62945, 10, -4 }, { -6923, 10, -4 }, { -5519, 10, -4 }, { -521, 10, -2 }, { 5493, 10, -4 }, { -44589, 10, -4 }, { 939, 10, -3 }, { 23774, 10, -4 }, { -21616, 10, -4 }, { 27237, 10, -4 }, { 5085, 10, -4 }, { 40661, 10, -4 }, { 33721, 10, -4 }, { 50397, 10, -4 }, { -40443, 10, -4 }, { -30135, 10, -4 }, { 47245, 10, -4 }, { -41042, 10, -4 }, { -49816, 10, -4 }, { 60019, 10, -4 }, { -46341, 10, -4 }, { -39881, 10, -4 }, { 2881, 10, -4 }, { 7791, 10, -4 }, { 19706, 10, -4 }, { 1561, 10, -4 }, { -1493, 10, -4 }, { 15138, 10, -4 }, { 30985, 10, -4 }, { -28629, 10, -4 }, { 54945, 10, -4 }, { -48903, 10, -4 }, { -51998, 10, -4 }, { -59354, 10, -4 }, { 6431, 10, -3 }, { 64751, 10, -4 }, { -39408, 10, -4 }, { -43627, 10, -4 }, { -42238, 10, -4 }, { -29026, 10, -4 } }, y { { 27758, 10, -4 }, { 9, 10, -1 }, { -26157, 10, -4 }, { -9582, 10, -4 }, { 39327, 10, -4 }, { 29688, 10, -4 }, { -26493, 10, -4 }, { 16769, 10, -4 }, { -19914, 10, -4 }, { 5758, 10, -4 }, { 2009, 10, -4 }, { 18676, 10, -4 }, { -11056, 10, -4 }, { 12362, 10, -4 }, { -1404, 10, -3 }, { 11678, 10, -4 }, { -4575, 10, -4 }, { 3487, 10, -4 }, { 17709, 10, -4 }, { 8395, 10, -4 }, { 891, 10, -3 }, { -599, 10, -3 }, { -23257, 10, -4 }, { -28607, 10, -4 }, { -41859, 10, -4 }, { -2887, 10, -4 }, { 8658, 10, -4 }, { -18648, 10, -4 }, { 20468, 10, -4 }, { 3712, 10, -4 }, { 9756, 10, -4 }, { 21828, 10, -4 }, { 23037, 10, -4 }, { 15819, 10, -4 }, { 6697, 10, -4 }, { -3075, 10, -4 }, { -6192, 10, -4 }, { -25335, 10, -4 }, { -29864, 10, -4 }, { -22709, 10, -4 }, { -45809, 10, -4 }, { -49005, 10, -4 }, { -40636, 10, -4 } }, z { { 1302, 10, -4 }, { 11576, 10, -4 }, { -4204, 10, -4 }, { -283, 10, -4 }, { -7458, 10, -4 }, { 15639, 10, -4 }, { -1116, 10, -3 }, { -4045, 10, -4 }, { 9808, 10, -4 }, { 5095, 10, -4 }, { 3767, 10, -4 }, { -1577, 10, -4 }, { 237, 10, -4 }, { -18226, 10, -4 }, { -892, 10, -4 }, { 6056, 10, -4 }, { 1348, 10, -4 }, { 2861, 10, -4 }, { -1236, 10, -3 }, { 4843, 10, -4 }, { -9788, 10, -4 }, { 9267, 10, -4 }, { -3803, 10, -4 }, { -52, 10, -3 }, { 2518, 10, -4 }, { 3295, 10, -4 }, { 15541, 10, -4 }, { -1579, 10, -4 }, { -24671, 10, -4 }, { -19468, 10, -4 }, { -21664, 10, -4 }, { 8838, 10, -4 }, { -21659, 10, -4 }, { 6608, 10, -4 }, { -16895, 10, -4 }, { 19602, 10, -4 }, { 3863, 10, -4 }, { -13673, 10, -4 }, { 3552, 10, -4 }, { 18087, 10, -4 }, { 12007, 10, -4 }, { -5418, 10, -4 }, { 3093, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01ECAEC300000001" }, { 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 { 454983, 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 { 45847, 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 { "10042902 136 18408610283196466151", "11186622 123 18261104115694084506", "11315621 246 18192161408295917598", "11552529 35 18268430135815411736", "12633257 1 15913322520134135409", "13103583 49 17845950584224174465", "1361 4 18340206281327408190", "13989917 61 17544195338963061035", "14251751 18 18335704983337498631", "14251764 30 18342174479321186048", "14347329 18 8790888453938041710", "14950920 106 17346602997307572291", "15250474 111 17971747775358505994", "15352361 1 18338234968140825811", "17492 89 18049726523338765779", "17780758 139 18060423491259637673", "18608769 82 18411981373901263650", "19315092 285 17056119885651656291", "19438510 23 10447661201139408895", "20775530 9 18334853944210725555", "21307412 95 18409719665613857887", "21401589 2 10519713310709665567", "22393880 68 18040709221539677152", "23379529 103 18411423890544547702", "23559900 14 18336537218987615872", "25122255 55 18411987944241293158", "312425 54 18131636681557420779", "463206 1 18261680371672161307", "54583773 228 18336274497051033654", "56633871 153 18339935900177071507", "6431902 208 18410571829279023823", "7970288 3 18410855503342189519", "8863177 126 18413670193433239714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48288, 10, -2 }, { 1435, 10, -2 }, { 441, 10, -2 }, { 118, 10, -2 }, { 967, 10, -2 }, { 186, 10, -2 }, { 15, 10, -2 }, { 1419, 10, -2 }, { 5, 10, -2 }, { -456, 10, -2 }, { 33, 10, -2 }, { -86, 10, -2 }, { -49, 10, -2 }, { 83, 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 { 1000848, 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 { 2791, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 64, 52, 70, 50, 72, 48, 7, 69, 67, 20, 40, 26, 71, 56, 68, 58, 21, 66, 57, 27, 62, 22, 32, 36, 2, 63, 46, 4, 29, 23, 45, 53, 41, 19, 39, 3, 34, 14, 5, 11, 65, 60, 35, 43, 25, 73, 54, 30, 31, 15, 33, 18, 37, 38, 6, 8, 28, 24, 49, 44, 13, 42, 47, 17, 16, 59, 10, 55, 61, 12, 51 } } } } }, 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 { "31", "1 1.5", "10 0.5", "11 -0.14", "12 -0.02", "13 -0.15", "14 0.36", "15 0.08", "16 -0.15", "17 0.08", "18 -0.14", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.48", "23 0.56", "24 0.57", "25 0.06", "28 0.15", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.36", "40 0.37", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.85", "9 -0.73" } }, { 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 { 76, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 2 12 18 19 21 rings", "5 3 4 15 17 23 rings", "6 11 13 15 16 17 20 rings" } } }, count { heavy-atom 25, 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 2 } } }