PC-Compounds ::= { { id { id cid 53393838 }, 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 }, element { s, o, o, o, n, 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, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 22, 22, 22, 23, 23, 24, 25, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 20, 21, 14, 23, 24, 26, 9, 11, 14, 18, 21, 21, 26, 44, 9, 10, 31, 32, 33, 34, 11, 12, 13, 15, 35, 16, 36, 17, 16, 18, 37, 19, 38, 39, 20, 40, 41, 42, 43, 24, 25, 27, 25, 26, 28, 45, 29, 46, 30, 47, 30, 48, 49 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, 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 }, conformers { { x { { 10886, 10, -4 }, { -63604, 10, -4 }, { 5283, 10, -3 }, { 2333, 10, -3 }, { -62352, 10, -4 }, { 1703, 10, -4 }, { 25662, 10, -4 }, { -57742, 10, -4 }, { -68684, 10, -4 }, { -45601, 10, -4 }, { -4859, 10, -3 }, { -3268, 10, -3 }, { -38631, 10, -4 }, { -68856, 10, -4 }, { -22612, 10, -4 }, { -25572, 10, -4 }, { -83694, 10, -4 }, { -9119, 10, -4 }, { -89546, 10, -4 }, { -6133, 10, -4 }, { 12761, 10, -4 }, { 66352, 10, -4 }, { 45075, 10, -4 }, { 65794, 10, -4 }, { 52855, 10, -4 }, { 30322, 10, -4 }, { 78961, 10, -4 }, { 77011, 10, -4 }, { 90429, 10, -4 }, { 89445, 10, -4 }, { -59846, 10, -4 }, { -56673, 10, -4 }, { -73422, 10, -4 }, { -76485, 10, -4 }, { -30762, 10, -4 }, { -4056, 10, -3 }, { -17793, 10, -4 }, { -88549, 10, -4 }, { -85392, 10, -4 }, { -84954, 10, -4 }, { -100295, 10, -4 }, { -88195, 10, -4 }, { -12695, 10, -4 }, { 32718, 10, -4 }, { 49298, 10, -4 }, { 79882, 10, -4 }, { 76167, 10, -4 }, { 100239, 10, -4 }, { 98515, 10, -4 } }, y { { 29796, 10, -4 }, { -24713, 10, -4 }, { 4454, 10, -4 }, { -14759, 10, -4 }, { -2641, 10, -4 }, { 595, 10, -3 }, { 8398, 10, -4 }, { 20141, 10, -4 }, { 9546, 10, -4 }, { 12945, 10, -4 }, { -91, 10, -4 }, { 17928, 10, -4 }, { -8447, 10, -4 }, { -14551, 10, -4 }, { 9594, 10, -4 }, { -3499, 10, -4 }, { -14534, 10, -4 }, { 14438, 10, -4 }, { -28057, 10, -4 }, { 27726, 10, -4 }, { 12953, 10, -4 }, { -13406, 10, -4 }, { -6583, 10, -4 }, { 33, 10, -3 }, { -17782, 10, -4 }, { -4821, 10, -4 }, { -19525, 10, -4 }, { 8523, 10, -4 }, { -11542, 10, -4 }, { 2229, 10, -4 }, { 28991, 10, -4 }, { 23058, 10, -4 }, { 7147, 10, -4 }, { 12925, 10, -4 }, { 28065, 10, -4 }, { -18607, 10, -4 }, { -10061, 10, -4 }, { -6864, 10, -4 }, { -12266, 10, -4 }, { -35977, 10, -4 }, { -28108, 10, -4 }, { -30615, 10, -4 }, { 36198, 10, -4 }, { 1563, 10, -3 }, { -27878, 10, -4 }, { -30215, 10, -4 }, { 19196, 10, -4 }, { -1615, 10, -3 }, { 8169, 10, -4 } }, z { { 5083, 10, -4 }, { 5733, 10, -4 }, { 818, 10, -4 }, { -2003, 10, -4 }, { -1746, 10, -4 }, { 1171, 10, -4 }, { 1751, 10, -4 }, { -8905, 10, -4 }, { -721, 10, -3 }, { -4017, 10, -4 }, { -4, 10, -4 }, { -3293, 10, -4 }, { 4839, 10, -4 }, { 1183, 10, -4 }, { 157, 10, -3 }, { 5602, 10, -4 }, { -1651, 10, -4 }, { 2449, 10, -4 }, { 1578, 10, -4 }, { 4614, 10, -4 }, { 2386, 10, -4 }, { -2105, 10, -4 }, { -8, 10, -2 }, { 28, 10, -4 }, { -2622, 10, -4 }, { -346, 10, -4 }, { -3203, 10, -4 }, { 1166, 10, -4 }, { -2106, 10, -4 }, { 41, 10, -4 }, { -2823, 10, -4 }, { -19398, 10, -4 }, { -16792, 10, -4 }, { -298, 10, -4 }, { -6675, 10, -4 }, { 8052, 10, -4 }, { 9454, 10, -4 }, { 4466, 10, -4 }, { -12223, 10, -4 }, { -444, 10, -3 }, { -502, 10, -4 }, { 12144, 10, -4 }, { 6052, 10, -4 }, { 2932, 10, -4 }, { -4141, 10, -4 }, { -487, 10, -3 }, { 2829, 10, -4 }, { -2939, 10, -4 }, { 853, 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 "032EB9AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 710899, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50936, 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 { "10076449 9 18413393145976707865", "10411042 1 18412263956600404241", "10670039 82 16660357070381693965", "11135609 99 18341613780263268855", "11315181 36 18343022168817320961", "11409948 8 18200021971979645432", "11411753 3 18265595733006562729", "11719270 70 18341046325427483654", "11756154 67 18335702780404456271", "11963148 33 18339353085520416790", "12013929 94 18412548738706570806", "12082328 90 18411134706375711325", "12202916 173 18411141346095418618", "12516196 113 18343862199837633936", "13248334 5 18052255399307840353", "1361 4 18336263423238292242", "13685833 64 18342176669696666625", "13690498 29 18334005095632966845", "13692114 37 18187077335914158210", "13811026 1 18408324402089725010", "13885169 127 18408885096763621389", "14118638 360 15141233283467910548", "14150022 121 16845018909341061865", "14178184 131 18059571455743273455", "14202775 3 18271248202347719670", "14394314 77 18338239249996743569", "150020 25 18410571756728322828", "15183329 4 16298106471482578380", "15419008 91 18265030536062630580", "15461852 350 18333455335049292846", "15510794 2 18413106151887803039", "1577012 14 17458337494973100569", "15849732 13 18343299258616312644", "15979999 66 18186803586834767028", "16067689 302 18272653484980247420", "18335252 98 18344148086178170334", "18603816 31 17417806305993987055", "18608769 82 18411980278136327759", "18681886 176 18335978735609804384", "20105231 36 17917438601717806774", "2026 5 18412263922151060007", "20505436 4 8862946043755458985", "20721686 124 12468628423014733920", "21033650 10 17023178280907688309", "21049683 271 18413108385904852184", "21130935 74 18200314287306344818", "21223535 225 14996278072549980295", "21267235 1 18411982477270021849", "21315763 28 18408323268334487652", "232437 2 18409449181136853018", "23559900 14 18411130364080067521", "23569917 315 18199474260903532086", "23729398 52 18196936788537748416", "249057 3 16226054413435922950", "25223398 141 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}, { -2165, 10, -2 }, { -295, 10, -2 }, { -345, 10, -2 }, { 2, 10, -1 }, { -39, 10, -2 }, { 1, 10, -1 }, { 161, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1298477, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3206, 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 { 1, 79, 64, 21, 56, 68, 54, 13, 35, 57, 66, 59, 78, 46, 14, 50, 29, 52, 77, 39, 8, 80, 60, 81, 42, 53, 36, 62, 76, 28, 43, 37, 72, 6, 48, 71, 30, 70, 18, 15, 67, 73, 25, 24, 26, 55, 65, 44, 2, 69, 34, 74, 47, 27, 41, 49, 75, 38, 17, 16, 63, 19, 22, 7, 51, 61, 31, 58, 5, 45, 32, 23, 10, 20, 33, 9, 40, 4, 11, 3, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 -0.14", "11 0.12", "12 -0.15", "13 -0.15", "14 0.57", "15 0.05", "16 -0.15", "17 0.06", "18 0.17", "2 -0.57", "20 -0.11", "21 0.44", "23 0.05", "24 0.14", "25 -0.15", "26 0.71", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "6 -0.57", "7 -0.49", "8 0.14", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 6 18 20 21 rings", "5 3 22 23 24 25 rings", "5 5 8 9 10 11 rings", "6 10 11 12 13 15 16 rings", "6 22 24 27 28 29 30 rings" } } }, count { heavy-atom 30, 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 3 } } }