PC-Compounds ::= { { id { id cid 53377400 }, 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 }, element { s, s, 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, 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, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 12, 17, 19, 9, 13, 18, 39, 18, 20, 17, 19, 38, 19, 20, 40, 10, 14, 15, 11, 28, 29, 12, 16, 13, 30, 31, 32, 33, 34, 35, 36, 37, 17, 18, 21, 22, 24, 23, 41, 25, 27, 26, 42, 26, 43, 44, 45, 46, 47 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, 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, 44, 45, 46, 47 }, conformers { { x { { 20102, 10, -4 }, { -7998, 10, -4 }, { 59073, 10, -4 }, { 26258, 10, -4 }, { 7285, 10, -4 }, { -23584, 10, -4 }, { -1254, 10, -4 }, { -24358, 10, -4 }, { 59869, 10, -4 }, { 47458, 10, -4 }, { 34948, 10, -4 }, { 35499, 10, -4 }, { 48087, 10, -4 }, { 72457, 10, -4 }, { 61542, 10, -4 }, { 21515, 10, -4 }, { 12423, 10, -4 }, { 17507, 10, -4 }, { -10878, 10, -4 }, { -29906, 10, -4 }, { -44745, 10, -4 }, { -52115, 10, -4 }, { -66054, 10, -4 }, { -51313, 10, -4 }, { -72624, 10, -4 }, { -65254, 10, -4 }, { -73939, 10, -4 }, { 46952, 10, -4 }, { 48372, 10, -4 }, { 47593, 10, -4 }, { 5013, 10, -3 }, { 73822, 10, -4 }, { 71966, 10, -4 }, { 81395, 10, -4 }, { 5263, 10, -3 }, { 63538, 10, -4 }, { 69826, 10, -4 }, { -518, 10, -3 }, { 23362, 10, -4 }, { -30764, 10, -4 }, { -47344, 10, -4 }, { -45757, 10, -4 }, { -83479, 10, -4 }, { -7037, 10, -3 }, { -74735, 10, -4 }, { -69196, 10, -4 }, { -84046, 10, -4 } }, y { { -1787, 10, -3 }, { -29706, 10, -4 }, { -9058, 10, -4 }, { 29243, 10, -4 }, { 21825, 10, -4 }, { 12976, 10, -4 }, { -3703, 10, -4 }, { -9699, 10, -4 }, { 652, 10, -4 }, { 9939, 10, -4 }, { 2061, 10, -4 }, { -10889, 10, -4 }, { -18324, 10, -4 }, { 8962, 10, -4 }, { -6182, 10, -4 }, { 6353, 10, -4 }, { -3523, 10, -4 }, { 19337, 10, -4 }, { -13775, 10, -4 }, { 2835, 10, -4 }, { 3357, 10, -4 }, { -555, 10, -3 }, { -5055, 10, -4 }, { 12761, 10, -4 }, { 4348, 10, -4 }, { 13257, 10, -4 }, { -14568, 10, -4 }, { 15885, 10, -4 }, { 16879, 10, -4 }, { -2343, 10, -3 }, { -25827, 10, -4 }, { 169, 10, -2 }, { 13546, 10, -4 }, { 2615, 10, -4 }, { -11819, 10, -4 }, { 1149, 10, -4 }, { -13353, 10, -4 }, { 5674, 10, -4 }, { 37991, 10, -4 }, { -17386, 10, -4 }, { -12717, 10, -4 }, { 19759, 10, -4 }, { 4853, 10, -4 }, { 20575, 10, -4 }, { -10804, 10, -4 }, { -24439, 10, -4 }, { -15958, 10, -4 } }, z { { 7479, 10, -4 }, { -5681, 10, -4 }, { 911, 10, -3 }, { -2406, 10, -4 }, { -12491, 10, -4 }, { 5251, 10, -4 }, { 163, 10, -3 }, { -614, 10, -4 }, { -1558, 10, -4 }, { -1141, 10, -4 }, { 973, 10, -4 }, { 5656, 10, -4 }, { 8462, 10, -4 }, { 1278, 10, -4 }, { -15225, 10, -4 }, { -1064, 10, -4 }, { 2092, 10, -4 }, { -5869, 10, -4 }, { -1255, 10, -4 }, { 2447, 10, -4 }, { 2593, 10, -4 }, { -5212, 10, -4 }, { -508, 10, -3 }, { 10531, 10, -4 }, { 286, 10, -3 }, { 10662, 10, -4 }, { -1343, 10, -3 }, { -10333, 10, -4 }, { 732, 10, -3 }, { 18132, 10, -4 }, { 754, 10, -4 }, { -6139, 10, -4 }, { 11223, 10, -4 }, { 1265, 10, -4 }, { -1816, 10, -3 }, { -23115, 10, -4 }, { -14966, 10, -4 }, { 1299, 10, -4 }, { -577, 10, -3 }, { -2327, 10, -4 }, { -11836, 10, -4 }, { 16717, 10, -4 }, { 3042, 10, -4 }, { 16846, 10, -4 }, { -23677, 10, -4 }, { -13646, 10, -4 }, { -9444, 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 "032E797800000003" }, { 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 { 921361, 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 { 61047, 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 15791736321406683214", "10299344 5 18341894078081225971", "10688039 33 17458342992357595092", "10763959 59 17676481757418242229", "11315181 36 18343018896705797377", "11578080 2 17630310068975685576", "12166972 35 18272088314101525145", "12236239 1 18343300353579674163", "12516196 113 18410011022540351576", "12838862 33 18263346101601995112", "13533116 47 18261387798125528458", "14068700 675 18343864407108348824", "14170010 4 18260266365158531968", "14251764 18 18410572894229764450", "14394314 77 18342742888585275425", "14849402 71 18336831986582204465", "15131766 46 14998282641879195878", "15183329 4 18409168809301728899", "15461852 350 17704074040202745823", "15475509 8 18270413702421337558", "1577012 14 18341612586336057435", "15840311 113 18260834826077234140", "15849732 13 18412826893225058742", "16090146 7 18058750072906216434", "18681886 176 18272644675738059931", "19319366 153 17530962476009246770", "20028762 73 18272651229542162247", "21033648 144 18187920742376844813", "21033648 29 16732971043088657573", "21150785 3 18272650168616388606", "21267235 1 18188772739635356922", "21641784 216 17386582249806675804", "21792961 116 17168417169934981710", "23522609 53 18193304964234123605", "23559900 14 17968096469125411721", "23569917 315 18341618148504413703", "23569943 247 17841727209564977798", "23622692 88 18334579057175562303", "24771293 8 18268981159436163536", "255183 451 18124320398908233398", "3004659 81 18343865523783436665", "3178227 256 18260278442680051675", "335352 9 18408606985579220854", "34797466 226 17275105055199923504", "350125 39 18410572868819033641", "397830 11 16009612302692647137", "4017518 198 17775574135086945206", "4073 2 17895199968699957434", "4325135 7 18272367577945050919", "4340502 62 15482670165612104172", "484989 97 18194683890071602515", "504579 68 18130496488811657293", "513532 50 17917441891124444990", "5758199 1 18412829071079679707", "59755656 520 18261387875883559487", "6328613 192 18338804515275075756", "70251023 43 17972035835021468818" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52991, 10, -2 }, { 2109, 10, -2 }, { 238, 10, -2 }, { 105, 10, -2 }, { 1474, 10, -2 }, { 15, 10, -2 }, { -13, 10, -2 }, { -119, 10, -2 }, { -89, 10, -2 }, { -5, 10, -1 }, { -26, 10, -2 }, { 8, 10, -2 }, { 8, 10, -2 }, { -21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1112621, 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 { 3009, 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 { 3, 55, 66, 51, 27, 45, 8, 50, 60, 65, 9, 24, 33, 2, 26, 18, 5, 13, 42, 23, 61, 10, 29, 40, 21, 59, 54, 47, 22, 52, 1, 48, 49, 34, 15, 38, 19, 57, 35, 31, 70, 17, 44, 69, 14, 6, 53, 16, 64, 32, 62, 25, 43, 41, 39, 4, 46, 28, 63, 37, 56, 68, 58, 7, 20, 11, 36, 67, 12, 30 } } } } }, 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 -0.08", "10 0.18", "11 -0.18", "12 -0.14", "13 0.46", "16 -0.09", "17 0.1", "18 0.81", "19 0.5", "2 -0.38", "20 0.54", "21 0.09", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "3 -0.56", "38 0.37", "39 0.5", "4 -0.65", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.49", "9 0.28" } }, { 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 { 68, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 4 5 18 anion", "3 9 14 15 hydrophobe", "5 1 11 12 16 17 rings", "6 21 22 23 24 25 26 rings", "6 3 9 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 11 } } }