PC-Compounds ::= { { id { id cid 70749371 }, 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 }, element { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 17, 17, 17, 19, 19, 19, 21, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 16, 18, 24, 10, 16, 17, 18, 19, 21, 20, 22, 46, 20, 24, 9, 10, 29, 30, 11, 31, 32, 13, 12, 33, 34, 13, 35, 36, 14, 15, 37, 16, 18, 38, 39, 40, 20, 41, 42, 43, 44, 45, 23, 25, 24, 26, 27, 47, 28, 48, 28, 49, 50 }, order { double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 7394, 10, -4 }, { 185, 10, -3 }, { -49747, 10, -4 }, { 30659, 10, -4 }, { -1222, 10, -4 }, { -26437, 10, -4 }, { -31949, 10, -4 }, { 55708, 10, -4 }, { 68006, 10, -4 }, { 42487, 10, -4 }, { 66506, 10, -4 }, { 5416, 10, -3 }, { 42023, 10, -4 }, { 29346, 10, -4 }, { 1788, 10, -3 }, { 18042, 10, -4 }, { 31251, 10, -4 }, { 5557, 10, -4 }, { -13472, 10, -4 }, { -24672, 10, -4 }, { 3516, 10, -4 }, { -36841, 10, -4 }, { -45169, 10, -4 }, { -42489, 10, -4 }, { -39146, 10, -4 }, { -55693, 10, -4 }, { -4965, 10, -3 }, { -57898, 10, -4 }, { 56319, 10, -4 }, { 56289, 10, -4 }, { 76973, 10, -4 }, { 69388, 10, -4 }, { 65643, 10, -4 }, { 75433, 10, -4 }, { 52099, 10, -4 }, { 56374, 10, -4 }, { 29431, 10, -4 }, { 36334, 10, -4 }, { 36565, 10, -4 }, { 2125, 10, -3 }, { -13499, 10, -4 }, { -14188, 10, -4 }, { -4653, 10, -4 }, { 12007, 10, -4 }, { 6419, 10, -4 }, { -20504, 10, -4 }, { -32802, 10, -4 }, { -62225, 10, -4 }, { -51409, 10, -4 }, { -66059, 10, -4 } }, y { { -16212, 10, -4 }, { 6558, 10, -4 }, { 12833, 10, -4 }, { -1506, 10, -3 }, { 17693, 10, -4 }, { 443, 10, -3 }, { 18672, 10, -4 }, { -13885, 10, -4 }, { -6999, 10, -4 }, { -7951, 10, -4 }, { 8126, 10, -4 }, { 12491, 10, -4 }, { 398, 10, -3 }, { 9348, 10, -4 }, { 2803, 10, -4 }, { -10329, 10, -4 }, { -27862, 10, -4 }, { 9078, 10, -4 }, { 24566, 10, -4 }, { 15478, 10, -4 }, { 2039, 10, -3 }, { -443, 10, -3 }, { -1772, 10, -4 }, { 10457, 10, -4 }, { -15829, 10, -4 }, { -10387, 10, -4 }, { -24453, 10, -4 }, { -21736, 10, -4 }, { -2448, 10, -3 }, { -1327, 10, -3 }, { -1004, 10, -3 }, { -10288, 10, -4 }, { 11476, 10, -4 }, { 12922, 10, -4 }, { 2299, 10, -3 }, { 1206, 10, -3 }, { 18916, 10, -4 }, { -35209, 10, -4 }, { -26628, 10, -4 }, { -31683, 10, -4 }, { 26252, 10, -4 }, { 34217, 10, -4 }, { 18547, 10, -4 }, { 14289, 10, -4 }, { 30926, 10, -4 }, { 2517, 10, -4 }, { -18076, 10, -4 }, { -845, 10, -3 }, { -33306, 10, -4 }, { -28481, 10, -4 } }, z { { -3698, 10, -4 }, { 2169, 10, -3 }, { -21775, 10, -4 }, { -582, 10, -3 }, { 1471, 10, -4 }, { 9737, 10, -4 }, { -8563, 10, -4 }, { -7724, 10, -4 }, { -1746, 10, -4 }, { -3282, 10, -4 }, { -2121, 10, -4 }, { 5744, 10, -4 }, { 3001, 10, -4 }, { 7405, 10, -4 }, { 5282, 10, -4 }, { -1799, 10, -4 }, { -12868, 10, -4 }, { 10159, 10, -4 }, { 5346, 10, -4 }, { 1743, 10, -4 }, { -12084, 10, -4 }, { 6874, 10, -4 }, { -4082, 10, -4 }, { -12169, 10, -4 }, { 14617, 10, -4 }, { -7289, 10, -4 }, { 11436, 10, -4 }, { 515, 10, -4 }, { -4997, 10, -4 }, { -18665, 10, -4 }, { -7264, 10, -4 }, { 8634, 10, -4 }, { -12536, 10, -4 }, { 2046, 10, -4 }, { 3314, 10, -4 }, { 16487, 10, -4 }, { 12558, 10, -4 }, { -6552, 10, -4 }, { -22352, 10, -4 }, { -15103, 10, -4 }, { 16166, 10, -4 }, { 238, 10, -4 }, { -19127, 10, -4 }, { -15157, 10, -4 }, { -12658, 10, -4 }, { 1772, 10, -3 }, { 23153, 10, -4 }, { -15747, 10, -4 }, { 17481, 10, -4 }, { -1916, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04378CBB00000004" }, { 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 { 79025, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45753, 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 18339913927372039080", "10554248 39 14273453661684799666", "10591671 39 18336840766423025612", "11089746 13 15574718015072711892", "11135609 12 18261968418032899473", "11963148 33 18411975893096745974", "12422481 6 13541637340456195908", "12633257 1 15626220247629294093", "13103583 49 16128661881503859299", "13402501 40 18412547647553152491", "13544653 18 18202568362750966505", "13690498 29 17895472626868236703", "13782708 43 18342461401007836150", "14849402 71 14619931843139238170", "14931854 50 17749374989189201523", "14950920 106 16271365335362762363", "15064986 266 18269845220455508701", "15142383 8 10087646979522854938", "15183329 4 17603298263066847635", "15537594 2 17417807357184171350", "19489759 90 17530684311839748003", "20511986 3 16660907924857779377", "21033650 10 17458340802351677921", "21307412 95 18116706508608717807", "21365058 27 16056604287545021196", "21421861 104 11455623015795009492", "21521721 280 17774722086531040816", "21623969 137 18131355215339631110", "22149856 69 18201452392628937377", "22393880 68 17894903044936872409", "23559900 14 18409439310864670305", "23569917 315 18201727207373200366", "2838139 119 11458422461923648859", "314194 84 17632572738792323158", "329604 57 18408610283291229620", "3737641 26 17202780193262094678", "4073 2 18339364071750509824", "4280585 95 17894908546578917301", "46194498 28 18042686277065125925", "484989 97 18342184358611714806", "4938544 92 15841563925013993675", "504843 32 13190633757973428456", "5104073 3 18129662994045747194", "5283173 99 18113334185073583212", "6431902 208 18272090495828535151", "6669772 16 17839181062841906912", "7226269 152 8142087559157457262", "9862886 166 18114183072580289523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53869, 10, -2 }, { 1643, 10, -2 }, { 267, 10, -2 }, { 14, 10, -1 }, { 676, 10, -2 }, { 52, 10, -2 }, { 3, 10, -2 }, { 628, 10, -2 }, { 234, 10, -2 }, { -142, 10, -2 }, { 38, 10, -2 }, { -13, 10, -1 }, { -14, 10, -2 }, { 24, 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 { 1174866, 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 { 2903, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 131, 149, 13, 130, 64, 158, 33, 117, 43, 104, 179, 175, 18, 120, 108, 57, 172, 113, 129, 121, 15, 162, 109, 155, 14, 87, 24, 96, 142, 55, 28, 27, 9, 148, 37, 170, 137, 163, 102, 165, 44, 133, 39, 98, 153, 107, 42, 100, 140, 118, 144, 114, 167, 21, 20, 119, 7, 178, 84, 181, 177, 92, 150, 78, 10, 146, 70, 74, 94, 89, 53, 136, 106, 143, 111, 134, 60, 16, 123, 166, 19, 125, 103, 161, 32, 110, 31, 77, 147, 112, 169, 156, 76, 95, 124, 122, 38, 164, 160, 180, 52, 61, 135, 88, 115, 159, 138, 72, 101, 83, 62, 105, 23, 145, 17, 116, 47, 75, 26, 97, 176, 54, 25, 168, 63, 132, 128, 73, 81, 127, 80, 93, 58, 151, 56, 86, 50, 51, 65, 157, 85, 66, 99, 35, 48, 3, 69, 91, 71, 152, 34, 141, 139, 154, 59, 46, 49, 30, 174, 82, 1, 2, 171, 5, 68, 67, 90, 40, 8, 6, 79, 45, 36, 22, 29, 41, 173, 126, 12, 11 } } } } }, 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 -0.57", "10 -0.03", "12 0.14", "13 -0.14", "14 -0.15", "15 0.03", "16 0.62", "17 0.3", "18 0.62", "19 0.36", "2 -0.57", "20 0.44", "21 0.3", "22 0.1", "23 0.09", "24 0.69", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "37 0.15", "4 -0.47", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "6 -0.55", "7 -0.66", "8 0.14" } }, { 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 { 48, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "1 7 donor", "6 22 23 25 26 27 28 rings", "6 4 10 13 14 15 16 rings", "6 6 7 20 22 23 24 rings", "6 8 9 10 11 12 13 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 40 } } }