PC-Compounds ::= { { id { id cid 67126020 }, 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 }, element { o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23 }, aid2 { 12, 20, 23, 21, 23, 5, 11, 12, 6, 7, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 10, 31, 32, 33, 34, 13, 14, 35, 15, 36, 37, 38, 39, 40, 41, 16, 42, 17, 43, 18, 19, 20, 44, 22, 45, 21, 22, 46, 47, 48 }, order { 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, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 15, ltop 12, lbottom 42, right 16, rtop 17, rbottom 43, 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, 45, 46, 47, 48 }, conformers { { x { { 18418, 10, -4 }, { -5142, 10, -3 }, { -63863, 10, -4 }, { 22588, 10, -4 }, { 36831, 10, -4 }, { 42773, 10, -4 }, { 39948, 10, -4 }, { 57753, 10, -4 }, { 5493, 10, -3 }, { 60841, 10, -4 }, { 17773, 10, -4 }, { 14282, 10, -4 }, { 21305, 10, -4 }, { 23459, 10, -4 }, { -361, 10, -4 }, { -8757, 10, -4 }, { -23331, 10, -4 }, { -29808, 10, -4 }, { -30591, 10, -4 }, { -43461, 10, -4 }, { -50567, 10, -4 }, { -44412, 10, -4 }, { -64331, 10, -4 }, { 41843, 10, -4 }, { 38052, 10, -4 }, { 4108, 10, -3 }, { 36292, 10, -4 }, { 34955, 10, -4 }, { 63019, 10, -4 }, { 61554, 10, -4 }, { 56749, 10, -4 }, { 6004, 10, -3 }, { 71689, 10, -4 }, { 56774, 10, -4 }, { 6892, 10, -4 }, { 16582, 10, -4 }, { 17654, 10, -4 }, { 32047, 10, -4 }, { 18951, 10, -4 }, { 21254, 10, -4 }, { 34296, 10, -4 }, { -346, 10, -3 }, { -4809, 10, -4 }, { -24682, 10, -4 }, { -25548, 10, -4 }, { -50046, 10, -4 }, { -68437, 10, -4 }, { -71007, 10, -4 } }, y { { -13462, 10, -4 }, { 1161, 10, -3 }, { -1441, 10, -4 }, { 5759, 10, -4 }, { 3486, 10, -4 }, { 3554, 10, -4 }, { -9603, 10, -4 }, { 627, 10, -4 }, { -12526, 10, -4 }, { -12416, 10, -4 }, { 17649, 10, -4 }, { -3354, 10, -4 }, { 16765, 10, -4 }, { 30307, 10, -4 }, { -465, 10, -4 }, { -9397, 10, -4 }, { -7551, 10, -4 }, { 1743, 10, -4 }, { -15167, 10, -4 }, { 3119, 10, -4 }, { -4333, 10, -4 }, { -13575, 10, -4 }, { 8669, 10, -4 }, { 11498, 10, -4 }, { -3807, 10, -4 }, { 13319, 10, -4 }, { -9101, 10, -4 }, { -18221, 10, -4 }, { 8895, 10, -4 }, { 105, 10, -4 }, { -22261, 10, -4 }, { -5022, 10, -4 }, { -13859, 10, -4 }, { -20843, 10, -4 }, { 18343, 10, -4 }, { 24986, 10, -4 }, { 7384, 10, -4 }, { 17404, 10, -4 }, { 39177, 10, -4 }, { 30637, 10, -4 }, { 31235, 10, -4 }, { 9078, 10, -4 }, { -18635, 10, -4 }, { 7716, 10, -4 }, { -22396, 10, -4 }, { -19425, 10, -4 }, { 1787, 10, -3 }, { 5246, 10, -4 } }, z { { 11325, 10, -4 }, { 12548, 10, -4 }, { -344, 10, -3 }, { -107, 10, -3 }, { -1515, 10, -4 }, { 12593, 10, -4 }, { -881, 10, -3 }, { 12396, 10, -4 }, { -8968, 10, -4 }, { 5101, 10, -4 }, { -8179, 10, -4 }, { 5628, 10, -4 }, { -22969, 10, -4 }, { -189, 10, -3 }, { 5352, 10, -4 }, { -92, 10, -4 }, { -1238, 10, -4 }, { 6934, 10, -4 }, { -10565, 10, -4 }, { 5492, 10, -4 }, { -3638, 10, -4 }, { -11827, 10, -4 }, { 6833, 10, -4 }, { -704, 10, -3 }, { 19169, 10, -4 }, { 17298, 10, -4 }, { -19139, 10, -4 }, { -4281, 10, -4 }, { 7471, 10, -4 }, { 22662, 10, -4 }, { -13661, 10, -4 }, { -15127, 10, -4 }, { 4556, 10, -4 }, { 10826, 10, -4 }, { -758, 10, -3 }, { -28467, 10, -4 }, { -27294, 10, -4 }, { -24935, 10, -4 }, { -6481, 10, -4 }, { 8836, 10, -4 }, { -3088, 10, -4 }, { 9436, 10, -4 }, { -4264, 10, -4 }, { 14388, 10, -4 }, { -16941, 10, -4 }, { -19006, 10, -4 }, { 2518, 10, -4 }, { 14824, 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 "0400430400000001" }, { 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 { 568897, 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 { 35677, 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 { "10673678 19 15141550012064045782", "10906281 52 18116718607372854384", "11405975 8 18114465677069972123", "11475781 23 15482125860280870721", "11719270 70 14189576312883846564", "11796584 16 17275105033250808006", "12166972 35 18344147003065917808", "12236239 1 18413669127927597699", "12403259 415 15719387365102912503", "12616971 3 18335985354549766893", "12633257 1 18040995171798613071", "13533116 47 17203050690866970174", "13590594 115 18260549991703452668", "13782708 43 16298394590757931187", "14341114 176 13984666944642953551", "14739800 52 17700407259156272096", "15183329 4 18413112753220940743", "1577012 14 18340774831553660565", "15788980 27 18202567301756887675", "1813 80 18187647977625569364", "18186145 218 17676485102801658395", "19489759 90 17489868237484087899", "20612939 158 18186804720161923557", "21033648 144 18042396005726211999", "21365058 113 16298394534928761102", "21503847 285 18040437719424436037", "21641784 216 16805892767224253878", "21792961 116 16370996357611411970", "23402539 116 17704066300624166305", "23536379 177 17775283854682893474", "23557571 272 16845301500977425400", "23558518 356 17608935627045512418", "23559900 14 17060326444860553891", "23569943 247 18120937200854392938", "2838139 119 18409161083885419125", "3004659 81 17917714582840397406", "345986 75 18043510756214712480", "4072396 5 13758071866751580406", "4073 2 18271241724745447314", "4340502 62 16845565414692692302", "5104073 3 18115590494692431873", "5283173 99 16988566758185695993", "54446538 1 18411138048329837057", "57724786 102 17604719991700027565", "59755656 215 18059298664704625030", "59755656 520 17894631457397169755", "633830 44 18188208818227996847", "67856867 119 18058161902814947664", "7495541 125 15936414463535631912", "9971528 1 18411980278352235260", "9981440 41 17330548160431898336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45074, 10, -2 }, { 1648, 10, -2 }, { 191, 10, -2 }, { 14, 10, -1 }, { 919, 10, -2 }, { 118, 10, -2 }, { 4, 10, -1 }, { -236, 10, -2 }, { -245, 10, -2 }, { -131, 10, -2 }, { 58, 10, -2 }, { -73, 10, -2 }, { 26, 10, -2 }, { -139, 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 { 951217, 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 { 252, 10, 0 } } } } }, 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, 10, 20, 18, 12, 16, 15, 8, 17, 14, 19, 6, 23, 21, 9, 4, 5, 22, 11, 7, 3, 2, 13 } } } } }, 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 { "21", "1 -0.57", "11 0.3", "12 0.62", "15 -0.14", "16 -0.18", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 -0.15", "23 0.56", "3 -0.36", "4 -0.66", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.3" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 11 13 14 hydrophobe", "5 2 3 20 21 23 rings", "6 17 18 19 20 21 22 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 23, 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 1 } } }