PC-Compounds ::= { { id { id cid 3341362 }, 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 }, element { br, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27 }, aid2 { 23, 17, 24, 9, 16, 25, 11, 7, 9, 10, 11, 28, 9, 11, 12, 18, 19, 13, 29, 14, 15, 16, 30, 20, 31, 17, 20, 21, 32, 22, 33, 34, 23, 35, 23, 36, 26, 37, 38, 39, 40, 41, 27, 42, 43, 44 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 12, rtop 13, rbottom 29, 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 }, conformers { { x { { 88564, 10, -4 }, { -56437, 10, -4 }, { 26915, 10, -4 }, { -43802, 10, -4 }, { -457, 10, -3 }, { 28456, 10, -4 }, { 18895, 10, -4 }, { 7678, 10, -4 }, { 22111, 10, -4 }, { 42169, 10, -4 }, { 5916, 10, -4 }, { -2185, 10, -4 }, { -16262, 10, -4 }, { -23415, 10, -4 }, { -22608, 10, -4 }, { -36915, 10, -4 }, { -43262, 10, -4 }, { 5085, 10, -3 }, { 47473, 10, -4 }, { -36109, 10, -4 }, { 64652, 10, -4 }, { 61275, 10, -4 }, { 69865, 10, -4 }, { -59675, 10, -4 }, { -43925, 10, -4 }, { -72328, 10, -4 }, { -73324, 10, -4 }, { 21575, 10, -4 }, { -89, 10, -4 }, { -18548, 10, -4 }, { -17173, 10, -4 }, { 47744, 10, -4 }, { 41213, 10, -4 }, { -40937, 10, -4 }, { 71221, 10, -4 }, { 65181, 10, -4 }, { -51506, 10, -4 }, { -61206, 10, -4 }, { -47989, 10, -4 }, { -33814, 10, -4 }, { -50297, 10, -4 }, { -81217, 10, -4 }, { -82826, 10, -4 }, { -64763, 10, -4 } }, y { { 9571, 10, -4 }, { -3364, 10, -4 }, { -22707, 10, -4 }, { -424, 10, -3 }, { 1244, 10, -3 }, { 924, 10, -4 }, { 11131, 10, -4 }, { -8231, 10, -4 }, { -11568, 10, -4 }, { 2896, 10, -4 }, { 6344, 10, -4 }, { -17089, 10, -4 }, { -13531, 10, -4 }, { -10543, 10, -4 }, { -13105, 10, -4 }, { -7126, 10, -4 }, { -6699, 10, -4 }, { -8017, 10, -4 }, { 15822, 10, -4 }, { -9691, 10, -4 }, { -6033, 10, -4 }, { 17808, 10, -4 }, { 688, 10, -3 }, { 8138, 10, -4 }, { 9383, 10, -4 }, { 14073, 10, -4 }, { 26533, 10, -4 }, { 2086, 10, -3 }, { -27714, 10, -4 }, { -10864, 10, -4 }, { -15426, 10, -4 }, { -18338, 10, -4 }, { 24638, 10, -4 }, { -948, 10, -3 }, { -14645, 10, -4 }, { 27932, 10, -4 }, { 15467, 10, -4 }, { 5062, 10, -4 }, { 1586, 10, -3 }, { 12624, 10, -4 }, { 10167, 10, -4 }, { 7821, 10, -4 }, { 3027, 10, -3 }, { 33178, 10, -4 } }, z { { 852, 10, -4 }, { -4023, 10, -4 }, { 983, 10, -4 }, { 20712, 10, -4 }, { -2956, 10, -4 }, { -799, 10, -4 }, { -1962, 10, -4 }, { -885, 10, -4 }, { -7, 10, -3 }, { -427, 10, -4 }, { -2083, 10, -4 }, { -606, 10, -4 }, { -1458, 10, -4 }, { 10137, 10, -4 }, { -13872, 10, -4 }, { 932, 10, -3 }, { -3093, 10, -4 }, { 757, 10, -4 }, { -1227, 10, -4 }, { -14689, 10, -4 }, { 1139, 10, -4 }, { -848, 10, -4 }, { 337, 10, -4 }, { -11809, 10, -4 }, { 24939, 10, -4 }, { -6565, 10, -4 }, { -1804, 10, -4 }, { -2615, 10, -4 }, { 267, 10, -4 }, { 19863, 10, -4 }, { -23, 10, -1 }, { 1439, 10, -4 }, { -2154, 10, -4 }, { -24421, 10, -4 }, { 2063, 10, -4 }, { -1484, 10, -4 }, { -1153, 10, -3 }, { -22214, 10, -4 }, { 17115, 10, -4 }, { 27603, 10, -4 }, { 33789, 10, -4 }, { -6706, 10, -4 }, { 1854, 10, -4 }, { -1451, 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 "0032FC3200000001" }, { 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 { 998089, 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 { 50751, 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 { "10670039 82 17132119030551778555", "11089746 13 17560802151859901952", "11315181 36 17560803272450863522", "12236239 1 18131350830025177415", "13540713 5 15839596813303809159", "13947920 75 16917066655524841793", "15064981 113 16629965417279418565", "15142383 8 18260547819066510076", "15183329 4 18059858372432023462", "16087824 20 18336825303623765197", "17093844 174 17822290210522167225", "19489759 90 15841558495590105886", "20511986 3 18059845186270709342", "21033648 29 18187916335477044368", "21150785 3 14045742642834490024", "21298829 104 18341614781191374741", "21792934 111 18340192026514776976", "22122407 14 18335428980176048993", "23559900 14 15912754107019503427", "2838139 119 18413102849939375437", "335352 9 18409444830318866142", "34797466 226 15051459379036180906", "3633792 109 17916870110280529519", "397830 11 16081941506468061020", "4073 2 17895196640221836466", "4340502 62 16009020706045671330", "504579 68 17275103933706985716", "5385378 56 17386280995883282234", "6009941 240 17603589625375018745", "6328613 192 18343301478655604649", "9953998 17 15574432137158352317", "999808 66 9655570830014743957" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52815, 10, -2 }, { 2285, 10, -2 }, { 204, 10, -2 }, { 129, 10, -2 }, { 1559, 10, -2 }, { 45, 10, -2 }, { 66, 10, -2 }, { 1413, 10, -2 }, { -107, 10, -2 }, { -13, 10, -1 }, { -16, 10, -2 }, { -278, 10, -2 }, { 3, 10, -2 }, { -9, 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 { 1125983, 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 { 2999, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 14, 13, 4, 9, 15, 6, 5, 10, 11, 2, 8, 3, 7 } } } } }, 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 { "39", "1 -0.11", "10 0.12", "11 0.62", "12 -0.18", "13 0.03", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.11", "24 0.42", "25 0.28", "26 -0.29", "27 -0.3", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.18", "7 -0.43", "8 0.03", "9 0.62" } }, { 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 { 64, 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 6 7 8 9 11 rings", "6 10 18 19 21 22 23 rings", "6 13 14 15 16 17 20 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }