PC-Compounds ::= { { id { id cid 6216380 }, 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 }, element { s, f, f, f, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 28, 28, 29, 30, 30, 30, 31, 31, 33, 33, 33, 34, 35, 35, 36, 36, 37, 39, 39, 39 }, aid2 { 14, 18, 38, 38, 38, 23, 30, 22, 39, 27, 62, 27, 32, 14, 19, 31, 32, 55, 13, 14, 15, 16, 40, 41, 17, 42, 27, 43, 44, 20, 21, 19, 25, 26, 22, 45, 24, 46, 23, 24, 47, 28, 48, 29, 49, 29, 50, 51, 32, 52, 53, 34, 35, 34, 36, 38, 54, 37, 56, 37, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 13, lbottom 14, right 15, rtop 17, rbottom 42, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 61735, 10, -4 }, { -106184, 10, -4 }, { -9592, 10, -3 }, { -88783, 10, -4 }, { -18373, 10, -4 }, { -257, 10, -4 }, { 25094, 10, -4 }, { 4644, 10, -3 }, { -41783, 10, -4 }, { 64647, 10, -4 }, { -50314, 10, -4 }, { 41962, 10, -4 }, { 33632, 10, -4 }, { 56089, 10, -4 }, { 35829, 10, -4 }, { 38003, 10, -4 }, { 21624, 10, -4 }, { 77653, 10, -4 }, { 77226, 10, -4 }, { 1739, 10, -3 }, { 12682, 10, -4 }, { 3908, 10, -4 }, { -5185, 10, -4 }, { -798, 10, -4 }, { 89656, 10, -4 }, { 89253, 10, -4 }, { 3719, 10, -3 }, { 101413, 10, -4 }, { 101236, 10, -4 }, { -27759, 10, -4 }, { -63536, 10, -4 }, { -40713, 10, -4 }, { -84771, 10, -4 }, { -71739, 10, -4 }, { -67995, 10, -4 }, { -89413, 10, -4 }, { -81025, 10, -4 }, { -93739, 10, -4 }, { -4372, 10, -4 }, { 22954, 10, -4 }, { 34153, 10, -4 }, { 41534, 10, -4 }, { 48233, 10, -4 }, { 31638, 10, -4 }, { 24441, 10, -4 }, { 15992, 10, -4 }, { -748, 10, -3 }, { 89869, 10, -4 }, { 89229, 10, -4 }, { 110811, 10, -4 }, { 11048, 10, -3 }, { -29681, 10, -4 }, { -24337, 10, -4 }, { -68132, 10, -4 }, { -47685, 10, -4 }, { -62123, 10, -4 }, { -99529, 10, -4 }, { -84651, 10, -4 }, { 4366, 10, -4 }, { -10997, 10, -4 }, { -9831, 10, -4 }, { 24867, 10, -4 } }, y { { 21273, 10, -4 }, { 18828, 10, -4 }, { 27337, 10, -4 }, { 31519, 10, -4 }, { -14146, 10, -4 }, { -32444, 10, -4 }, { -19966, 10, -4 }, { -21377, 10, -4 }, { -20733, 10, -4 }, { 1082, 10, -4 }, { 1119, 10, -4 }, { 5166, 10, -4 }, { 82, 10, -2 }, { 7979, 10, -4 }, { -585, 10, -4 }, { 173, 10, -4 }, { -4177, 10, -4 }, { 17865, 10, -4 }, { 6662, 10, -4 }, { -16722, 10, -4 }, { 5046, 10, -4 }, { -20122, 10, -4 }, { -10938, 10, -4 }, { 1646, 10, -4 }, { 24618, 10, -4 }, { 2077, 10, -4 }, { -14702, 10, -4 }, { 19874, 10, -4 }, { 8752, 10, -4 }, { -3455, 10, -4 }, { -187, 10, -4 }, { -8849, 10, -4 }, { 9666, 10, -4 }, { 10965, 10, -4 }, { -126, 10, -2 }, { -2766, 10, -4 }, { -13898, 10, -4 }, { 21572, 10, -4 }, { -33752, 10, -4 }, { 6326, 10, -4 }, { 18913, 10, -4 }, { -291, 10, -3 }, { 2511, 10, -4 }, { 2632, 10, -4 }, { -23973, 10, -4 }, { 1486, 10, -3 }, { 8988, 10, -4 }, { 33308, 10, -4 }, { -6601, 10, -4 }, { 24957, 10, -4 }, { 5207, 10, -4 }, { 691, 10, -4 }, { 4385, 10, -4 }, { 20659, 10, -4 }, { 10505, 10, -4 }, { -21663, 10, -4 }, { -3977, 10, -4 }, { -23573, 10, -4 }, { -34091, 10, -4 }, { -25554, 10, -4 }, { -43172, 10, -4 }, { -29643, 10, -4 } }, z { { -8894, 10, -4 }, { -8838, 10, -4 }, { 8269, 10, -4 }, { -11842, 10, -4 }, { 14598, 10, -4 }, { 4135, 10, -4 }, { -25886, 10, -4 }, { -18317, 10, -4 }, { 5047, 10, -4 }, { 6888, 10, -4 }, { 6742, 10, -4 }, { -611, 10, -4 }, { -13025, 10, -4 }, { 2, 10, -3 }, { 9992, 10, -4 }, { -25277, 10, -4 }, { 11188, 10, -4 }, { -3215, 10, -4 }, { 514, 10, -3 }, { 7056, 10, -4 }, { 16422, 10, -4 }, { 8184, 10, -4 }, { 13432, 10, -4 }, { 1755, 10, -3 }, { -5957, 10, -4 }, { 10944, 10, -4 }, { -22776, 10, -4 }, { -86, 10, -4 }, { 8258, 10, -4 }, { 13584, 10, -4 }, { 1869, 10, -4 }, { 7921, 10, -4 }, { -3373, 10, -4 }, { 1432, 10, -4 }, { -236, 10, -3 }, { -7671, 10, -4 }, { -7166, 10, -4 }, { -3919, 10, -4 }, { -9458, 10, -4 }, { -11476, 10, -4 }, { -15328, 10, -4 }, { 18977, 10, -4 }, { -28404, 10, -4 }, { -33861, 10, -4 }, { 3074, 10, -4 }, { 1972, 10, -3 }, { 21952, 10, -4 }, { -12461, 10, -4 }, { 17478, 10, -4 }, { -2077, 10, -4 }, { 12735, 10, -4 }, { 23541, 10, -4 }, { 6704, 10, -4 }, { 4779, 10, -4 }, { 9674, 10, -4 }, { -2285, 10, -4 }, { -11447, 10, -4 }, { -10517, 10, -4 }, { -15996, 10, -4 }, { -12425, 10, -4 }, { -10477, 10, -4 }, { -24303, 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 "005EDABC00000004" }, { 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 { 1166016, 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 { 61046, 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 { "10190206 1 17775574126527703825", "10533779 47 14562524042512430312", "11181472 205 18113897157166252480", "11456790 92 13551188892213178663", "12013929 94 10663820793176498216", "12522641 33 18202003222712494270", "12838862 33 17275101752470384114", "13553643 46 17095800001540573460", "14117953 113 18059305348681228060", "14118638 360 16773807964994266586", "15183329 4 14620792692018586055", "15776043 110 13407066007403122468", "15840311 113 17968094193014615794", "20105231 36 9078846195158246064", "20721686 124 18343023290305432566", "21585481 151 9799688204329024669", "21792938 703 12679172851932989709", "23576562 1 18124311863826241585", "3178227 256 12757144702169196992", "3552219 110 11314303945844711990", "3711267 37 18041286466168367037", "45377200 153 12247669496338159541", "4756326 101 18272646892273935792", "54039377 194 11024108754886804409", "57527295 17 15553904190781253810", "5937810 71 18342462500889112977", "636783 126 7925637751305493161", "9962374 69 12247670574216103601" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74532, 10, -2 }, { 3859, 10, -2 }, { 296, 10, -2 }, { 181, 10, -2 }, { 3657, 10, -2 }, { 31, 10, -2 }, { -83, 10, -2 }, { -3519, 10, -2 }, { -487, 10, -2 }, { 314, 10, -2 }, { -97, 10, -2 }, { -169, 10, -2 }, { 68, 10, -2 }, { 97, 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 { 1607983, 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 { 4146, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 84, 102, 82, 25, 20, 27, 113, 52, 95, 55, 28, 60, 126, 65, 132, 73, 29, 42, 81, 124, 112, 74, 130, 35, 54, 63, 120, 121, 46, 48, 78, 118, 39, 100, 128, 70, 131, 105, 34, 31, 13, 44, 50, 49, 79, 14, 68, 64, 24, 72, 53, 59, 41, 117, 43, 83, 21, 129, 22, 12, 114, 86, 23, 17, 90, 107, 30, 37, 33, 119, 47, 3, 94, 93, 103, 127, 71, 56, 40, 108, 98, 77, 76, 96, 16, 67, 87, 110, 19, 101, 122, 69, 99, 104, 15, 8, 80, 51, 66, 92, 9, 85, 18, 97, 91, 106, 2, 5, 89, 58, 111, 45, 36, 115, 7, 26, 88, 10, 62, 123, 109, 75, 38, 125, 11, 32, 61, 116, 57, 1, 6 } } } } }, 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 { "53", "1 -0.08", "10 -0.57", "11 -0.55", "12 -0.09", "13 0.14", "14 0.33", "15 -0.18", "16 0.06", "17 0.03", "18 0.04", "19 0.23", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.66", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.34", "31 0.12", "32 0.57", "33 -0.14", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 1.16", "39 0.28", "4 -0.34", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "54 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "6 -0.36", "62 0.5", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { 12, 10, 0 } }, { 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 { "12", "1 10 acceptor", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 27 anion", "5 1 10 14 18 19 rings", "6 17 20 21 22 23 24 rings", "6 18 19 25 26 28 29 rings", "6 31 33 34 35 36 37 rings" } } }, count { heavy-atom 39, 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 } } }