PC-Compounds ::= { { id { id cid 3163412 }, 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 { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 23, 26, 15, 20, 12, 15, 30, 8, 13, 9, 20, 31, 8, 9, 10, 15, 14, 11, 27, 16, 19, 13, 17, 18, 16, 28, 29, 21, 32, 22, 33, 34, 35, 36, 23, 22, 37, 38, 24, 25, 39, 26, 40, 41 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 { { -8752, 10, -4 }, { 6592, 10, -4 }, { -39336, 10, -4 }, { 24738, 10, -4 }, { 15442, 10, -4 }, { -16707, 10, -4 }, { -4441, 10, -4 }, { 8402, 10, -4 }, { -16415, 10, -4 }, { -4375, 10, -4 }, { -16312, 10, -4 }, { 32168, 10, -4 }, { 27475, 10, -4 }, { -28351, 10, -4 }, { 13037, 10, -4 }, { -283, 10, -2 }, { 44112, 10, -4 }, { 3497, 10, -3 }, { -16254, 10, -4 }, { -27817, 10, -4 }, { 5149, 10, -3 }, { 46931, 10, -4 }, { -24811, 10, -4 }, { -33505, 10, -4 }, { -26744, 10, -4 }, { -13236, 10, -4 }, { 4976, 10, -4 }, { -38079, 10, -4 }, { -37656, 10, -4 }, { 28272, 10, -4 }, { -7723, 10, -4 }, { 47739, 10, -4 }, { 31526, 10, -4 }, { -14403, 10, -4 }, { -25822, 10, -4 }, { -85, 10, -2 }, { 60793, 10, -4 }, { 52681, 10, -4 }, { -44141, 10, -4 }, { -31543, 10, -4 }, { -5785, 10, -4 } }, y { { 30063, 10, -4 }, { -12274, 10, -4 }, { 7385, 10, -4 }, { -97, 10, -3 }, { -7839, 10, -4 }, { 2721, 10, -4 }, { -18242, 10, -4 }, { -11183, 10, -4 }, { -11242, 10, -4 }, { -32172, 10, -4 }, { -39116, 10, -4 }, { 2749, 10, -4 }, { -858, 10, -4 }, { -18187, 10, -4 }, { -8157, 10, -4 }, { -32123, 10, -4 }, { 9822, 10, -4 }, { 2734, 10, -4 }, { -54019, 10, -4 }, { 11288, 10, -4 }, { 13347, 10, -4 }, { 9802, 10, -4 }, { 25635, 10, -4 }, { 35929, 10, -4 }, { 48323, 10, -4 }, { 46583, 10, -4 }, { -3762, 10, -3 }, { -13663, 10, -4 }, { -37434, 10, -4 }, { 1482, 10, -4 }, { 7246, 10, -4 }, { 12594, 10, -4 }, { 65, 10, -4 }, { -57358, 10, -4 }, { -58161, 10, -4 }, { -5819, 10, -3 }, { 18844, 10, -4 }, { 12551, 10, -4 }, { 34997, 10, -4 }, { 58022, 10, -4 }, { 54224, 10, -4 } }, z { { -2093, 10, -4 }, { -25662, 10, -4 }, { 4016, 10, -4 }, { -17114, 10, -4 }, { 8423, 10, -4 }, { 1017, 10, -4 }, { 153, 10, -4 }, { -1961, 10, -4 }, { 1546, 10, -4 }, { 72, 10, -3 }, { 2687, 10, -4 }, { -5884, 10, -4 }, { 6744, 10, -4 }, { 3512, 10, -4 }, { -16121, 10, -4 }, { 4083, 10, -4 }, { -7409, 10, -4 }, { 17991, 10, -4 }, { 3284, 10, -4 }, { 2233, 10, -4 }, { 3875, 10, -4 }, { 16566, 10, -4 }, { 79, 10, -3 }, { 1502, 10, -4 }, { -418, 10, -4 }, { -2479, 10, -4 }, { -358, 10, -4 }, { 4696, 10, -4 }, { 5635, 10, -4 }, { -26316, 10, -4 }, { -475, 10, -4 }, { -17268, 10, -4 }, { 27954, 10, -4 }, { 13541, 10, -4 }, { -73, 10, -4 }, { -3231, 10, -4 }, { 2787, 10, -4 }, { 25361, 10, -4 }, { 3279, 10, -4 }, { -295, 10, -4 }, { -4191, 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 "0030451400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 791384, 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 { 45703, 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 { "10074138 170 18266150951179211488", "10165383 225 17620520884434608321", "10411042 1 17905891727179777186", "10937287 8 18194397788787152153", "1100329 8 18120940761782102931", "11059845 2 18120909769535674200", "11552529 35 18261942064066370922", "11582403 64 17413830342228114666", "11725454 13 17702641303605965730", "11763715 3 17828780760905589990", "12107183 9 18118388554950037762", "12156800 1 11188891518795956469", "12173636 292 18410290268465647231", "12236239 1 17388247103279019586", "12788726 201 18116161141269451650", "13009979 54 17897165934604126834", "13140716 1 18193274328289488185", "13583140 156 17988072413796455826", "138480 1 16752684963708692385", "13911987 19 18334283263579837901", "13965767 371 17608089758615887812", "15684970 41 17398986119505381770", "15876981 60 18117283777370583932", "15961568 22 17763178447016554264", "16988056 13 16606306976292219204", "17818456 19 18334283263305745386", "17980427 26 17836064690104947646", "20567600 299 16896797961609826645", "20600515 1 18054243282297239363", "21033650 10 18116736147939689188", "21133410 127 17247536772413816948", "21133410 221 17484479608385931216", "21304303 282 18194088912103359039", "21591340 35 17407962085531041384", "22149856 69 17904224546580087329", "22956985 138 16748452458211846658", "23419403 2 17252554268702784135", "23557571 272 18200047264187625470", "23559900 14 18269850834183616894", "238 59 16414620567711603580", "24771293 8 18200882868072453401", "3187 122 17907836737468635336", "469060 322 18194141800457574283", "550186 7 18342464763687245454", "57124632 79 17760926242853275361", "6700243 42 17623614055968180830", "7808743 9 18409737253062316328", "84936 182 17764590915298154097", "90316 7 18266743678104277491", "9849439 229 18194117413274986257", "9981440 41 18263922129688570529" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51224, 10, -2 }, { 783, 10, -2 }, { 692, 10, -2 }, { 134, 10, -2 }, { 1, 10, 1 }, { 142, 10, -2 }, { -47, 10, -2 }, { 348, 10, -2 }, { 218, 10, -2 }, { -1095, 10, -2 }, { 37, 10, -2 }, { 157, 10, -2 }, { -29, 10, -2 }, { 59, 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 { 112494, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2766, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 17, 16, 21, 24, 4, 18, 20, 9, 10, 8, 15, 19, 2, 22, 3, 12, 6, 13, 7, 14, 11, 5 } } } } }, 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 -0.15", "11 -0.14", "12 0.12", "13 0.18", "14 -0.15", "15 0.63", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.57", "20 0.71", "21 -0.15", "22 -0.15", "23 -0.05", "24 -0.15", "25 -0.15", "26 -0.11", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.37", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "5 -0.63", "6 -0.55", "7 0.09", "8 0.36", "9 0.12" } }, { 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 { 4, 10, 0 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "5 1 23 24 25 26 rings", "6 12 13 17 18 21 22 rings", "6 4 5 8 12 13 15 rings", "6 7 9 10 11 14 16 rings" } } }, count { heavy-atom 26, 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 8 } } }