PC-Compounds ::= { { id { id cid 24982676 }, 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 }, element { cl, s, s, f, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28 }, aid2 { 22, 5, 6, 9, 12, 20, 27, 26, 19, 21, 18, 20, 33, 13, 18, 34, 20, 28, 14, 15, 16, 17, 16, 29, 17, 30, 31, 32, 19, 35, 36, 22, 23, 24, 25, 37, 26, 38, 26, 39, 28, 40, 41 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 4384, 10, -3 }, { -54602, 10, -4 }, { -46512, 10, -4 }, { 86342, 10, -4 }, { -60295, 10, -4 }, { -58021, 10, -4 }, { 37355, 10, -4 }, { 12233, 10, -4 }, { -58374, 10, -4 }, { 4411, 10, -4 }, { -48126, 10, -4 }, { -37229, 10, -4 }, { -9471, 10, -4 }, { -31492, 10, -4 }, { -29088, 10, -4 }, { -17613, 10, -4 }, { -15209, 10, -4 }, { 1412, 10, -3 }, { 28186, 10, -4 }, { -51285, 10, -4 }, { 49546, 10, -4 }, { 53774, 10, -4 }, { 57749, 10, -4 }, { 66201, 10, -4 }, { 70177, 10, -4 }, { 74403, 10, -4 }, { -39591, 10, -4 }, { -41426, 10, -4 }, { -37633, 10, -4 }, { -33287, 10, -4 }, { -13277, 10, -4 }, { -9572, 10, -4 }, { -60826, 10, -4 }, { 7819, 10, -4 }, { 29402, 10, -4 }, { 29565, 10, -4 }, { 54637, 10, -4 }, { 69641, 10, -4 }, { 76576, 10, -4 }, { -3468, 10, -3 }, { -38028, 10, -4 } }, y { { 23446, 10, -4 }, { -11237, 10, -4 }, { 25455, 10, -4 }, { 7644, 10, -4 }, { -22949, 10, -4 }, { -8636, 10, -4 }, { -5929, 10, -4 }, { -1808, 10, -4 }, { 2603, 10, -4 }, { -14781, 10, -4 }, { 18444, 10, -4 }, { -1228, 10, -3 }, { -13946, 10, -4 }, { -1974, 10, -3 }, { -5652, 10, -4 }, { -20574, 10, -4 }, { -6485, 10, -4 }, { -8872, 10, -4 }, { -12166, 10, -4 }, { 14821, 10, -4 }, { -2323, 10, -4 }, { 1097, 10, -3 }, { -12248, 10, -4 }, { 14338, 10, -4 }, { -8881, 10, -4 }, { 4413, 10, -4 }, { 35862, 10, -4 }, { 30511, 10, -4 }, { -24921, 10, -4 }, { 22, 10, -4 }, { -26408, 10, -4 }, { -1126, 10, -4 }, { 1055, 10, -4 }, { -20402, 10, -4 }, { -8623, 10, -4 }, { -23027, 10, -4 }, { -22658, 10, -4 }, { 24648, 10, -4 }, { -16607, 10, -4 }, { 45083, 10, -4 }, { 35041, 10, -4 } }, z { { -10632, 10, -4 }, { -1558, 10, -4 }, { 17882, 10, -4 }, { 11816, 10, -4 }, { 5003, 10, -4 }, { -15489, 10, -4 }, { -9277, 10, -4 }, { -14889, 10, -4 }, { 7985, 10, -4 }, { 3163, 10, -4 }, { -6947, 10, -4 }, { -168, 10, -4 }, { 2053, 10, -4 }, { 10128, 10, -4 }, { -9352, 10, -4 }, { 11238, 10, -4 }, { -8241, 10, -4 }, { -5033, 10, -4 }, { -526, 10, -4 }, { 5288, 10, -4 }, { -4053, 10, -4 }, { -4055, 10, -4 }, { 1311, 10, -4 }, { 1307, 10, -4 }, { 6673, 10, -4 }, { 6672, 10, -4 }, { 6138, 10, -4 }, { -6439, 10, -4 }, { 17439, 10, -4 }, { -17602, 10, -4 }, { 1932, 10, -3 }, { -15748, 10, -4 }, { 17841, 10, -4 }, { 10935, 10, -4 }, { 9788, 10, -4 }, { -89, 10, -3 }, { 1308, 10, -4 }, { 1379, 10, -4 }, { 10832, 10, -4 }, { 8893, 10, -4 }, { -15654, 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 "017D349400000001" }, { 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 { 590663, 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 { 50779, 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 { "100830 39 18409448055275315728", "10087517 78 18411138022159249677", "10299344 5 8718833097947099094", "10554248 39 16343430497338326542", "10666366 153 18130796617111227670", "10670039 82 18410567397078126225", "11101153 10 18340207505113006061", "11315181 36 18113900489465131927", "11477941 20 17917414450868813621", "11761917 142 18199181798482483456", "13073987 5 18335703810326695410", "13167372 99 18411419493172944976", "13403585 85 18412547604697801271", "13668630 136 11674871187686785122", "14251764 18 18187364350885989478", "14598715 104 17917698103145660144", "15021287 119 16805332084301589813", "15183329 4 18259985977013963772", "15348495 7 17532096171228490002", "15419008 145 18261663802057799624", "15604295 49 18059286699960122880", "15876981 60 18340487876541176021", "16126227 98 18058178216045282865", "17686467 74 17987225811133125811", "17913733 40 16226048851326649090", "20281389 69 18410576171690751026", "21033648 29 18130208438224114056", "21130935 74 18334293141815487434", "21236236 1 18411138022148479253", "21315763 28 18408603682069440046", "22122407 14 18339370768058237616", "22956985 138 17399245634926029851", "23569943 247 16516507916690698986", "249057 25 18040724696296107252", "25122255 55 11169914965696788520", "2838139 119 18272364291525000948", "3663271 9 18333729105145045770", "4073 2 17458911569498960850", "4144715 1 18336558161453613186", "4197921 191 18115035211314104132", "44555599 121 18187651332032353412", "44802255 64 17561360682139261999", "484985 159 12613047149392771481", "5104073 3 18040999492678352514", "6299153 45 18188208702400770368", "636775 72 18341893004714461984", "999808 66 12540699210864380008" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5401, 10, -1 }, { 2262, 10, -2 }, { 323, 10, -2 }, { 126, 10, -2 }, { 3274, 10, -2 }, { 266, 10, -2 }, { 6, 10, -2 }, { 625, 10, -2 }, { 437, 10, -2 }, { -523, 10, -2 }, { 58, 10, -2 }, { -7, 10, -1 }, { 28, 10, -2 }, { -92, 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 { 1126039, 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 { 3092, 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 { 1, 12, 65, 109, 57, 68, 26, 84, 101, 27, 40, 112, 123, 79, 69, 87, 82, 120, 97, 42, 62, 119, 98, 78, 39, 117, 114, 99, 70, 14, 35, 74, 110, 77, 6, 126, 48, 61, 25, 92, 96, 38, 118, 122, 86, 46, 15, 104, 41, 29, 3, 102, 9, 128, 111, 19, 115, 56, 95, 36, 89, 37, 44, 125, 50, 76, 113, 100, 22, 124, 81, 73, 34, 10, 20, 59, 108, 67, 52, 7, 64, 54, 94, 80, 31, 66, 23, 116, 85, 32, 60, 8, 106, 91, 107, 75, 90, 53, 63, 51, 103, 45, 71, 11, 43, 83, 105, 93, 28, 17, 49, 88, 47, 5, 30, 2, 72, 33, 24, 58, 18, 21, 55, 16, 121, 127, 13, 4 } } } } }, 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 -0.18", "10 -0.55", "11 -0.57", "12 -0.01", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.57", "19 0.34", "2 1.45", "20 0.52", "21 0.08", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 -0.11", "28 0.08", "29 0.15", "3 -0.08", "30 0.15", "31 0.15", "32 0.15", "33 0.42", "34 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.19", "40 0.15", "41 0.15", "5 -0.65", "6 -0.65", "7 -0.36", "8 -0.57", "9 -0.7" } }, { 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 { 8, 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 { "10", "1 10 donor", "1 11 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 3 11 20 27 28 rings", "6 12 13 14 15 16 17 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 28, 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 4 } } }