PC-Compound ::= { id { id cid 67927921 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { s, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 16, 25, 6, 7, 8, 11, 13, 14, 25, 27, 54, 11, 30, 31, 10, 34, 35, 9, 32, 33, 10, 37, 38, 39, 40, 12, 36, 41, 42, 43, 15, 17, 16, 18, 20, 21, 19, 44, 23, 45, 22, 25, 22, 46, 24, 47, 48, 24, 49, 50, 27, 28, 29, 51, 52, 53, 55, 56, 57, 58, 59, 60 }, order { single, single, 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, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 6, bottom 12, below 36, parity clockwise, type tetrahedral } }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -20377, 10, -4 }, { 30948, 10, -4 }, { -11193, 10, -4 }, { -18868, 10, -4 }, { 41749, 10, -4 }, { -8598, 10, -4 }, { 477, 10, -4 }, { -21776, 10, -4 }, { -20066, 10, -4 }, { -545, 10, -3 }, { -18996, 10, -4 }, { -16384, 10, -4 }, { -6408, 10, -4 }, { -31083, 10, -4 }, { -578, 10, -3 }, { -329, 10, -2 }, { 5878, 10, -4 }, { -41801, 10, -4 }, { 18163, 10, -4 }, { 6608, 10, -4 }, { -45011, 10, -4 }, { 18526, 10, -4 }, { -53798, 10, -4 }, { -55417, 10, -4 }, { 30568, 10, -4 }, { 63519, 10, -4 }, { 54701, 10, -4 }, { 65807, 10, -4 }, { 76961, 10, -4 }, { 1141, 10, -4 }, { -7679, 10, -4 }, { -31784, 10, -4 }, { -20393, 10, -4 }, { 509, 10, -3 }, { 81, 10, -2 }, { -28805, 10, -4 }, { -22538, 10, -4 }, { -26573, 10, -4 }, { -486, 10, -3 }, { -166, 10, -4 }, { -17267, 10, -4 }, { -23436, 10, -4 }, { -6492, 10, -4 }, { 6665, 10, -4 }, { -4142, 10, -3 }, { 7092, 10, -4 }, { -46466, 10, -4 }, { 27807, 10, -4 }, { -61863, 10, -4 }, { -64728, 10, -4 }, { 58363, 10, -4 }, { 59429, 10, -4 }, { 53244, 10, -4 }, { 40885, 10, -4 }, { 70523, 10, -4 }, { 72347, 10, -4 }, { 56416, 10, -4 }, { 82628, 10, -4 }, { 75457, 10, -4 }, { 83058, 10, -4 } }, y { { -28593, 10, -4 }, { 4275, 10, -4 }, { 32732, 10, -4 }, { -3455, 10, -4 }, { -3872, 10, -4 }, { 18416, 10, -4 }, { 4063, 10, -3 }, { 36742, 10, -4 }, { 51841, 10, -4 }, { 54398, 10, -4 }, { 104, 10, -2 }, { 10334, 10, -4 }, { -8798, 10, -4 }, { -1064, 10, -3 }, { -20315, 10, -4 }, { -2234, 10, -3 }, { -3117, 10, -4 }, { -6675, 10, -4 }, { -8454, 10, -4 }, { -25615, 10, -4 }, { -29468, 10, -4 }, { -19696, 10, -4 }, { -13825, 10, -4 }, { -25214, 10, -4 }, { -2271, 10, -4 }, { -7547, 10, -4 }, { 1856, 10, -4 }, { -20629, 10, -4 }, { -1098, 10, -4 }, { 18553, 10, -4 }, { 15238, 10, -4 }, { 34144, 10, -4 }, { 32364, 10, -4 }, { 36783, 10, -4 }, { 41004, 10, -4 }, { 14892, 10, -4 }, { 55633, 10, -4 }, { 56896, 10, -4 }, { 60657, 10, -4 }, { 59587, 10, -4 }, { 20527, 10, -4 }, { 4152, 10, -4 }, { 6734, 10, -4 }, { 3549, 10, -4 }, { 2197, 10, -4 }, { -34482, 10, -4 }, { -38437, 10, -4 }, { -24391, 10, -4 }, { -10425, 10, -4 }, { -30786, 10, -4 }, { -9924, 10, -4 }, { 4159, 10, -4 }, { 11315, 10, -4 }, { -8769, 10, -4 }, { -18837, 10, -4 }, { -27305, 10, -4 }, { -25993, 10, -4 }, { 1353, 10, -4 }, { 815, 10, -3 }, { -7828, 10, -4 } }, z { { 155, 10, -2 }, { -13589, 10, -4 }, { -59, 10, -4 }, { -2731, 10, -4 }, { 5244, 10, -4 }, { 329, 10, -4 }, { 3859, 10, -4 }, { 9207, 10, -4 }, { 10014, 10, -4 }, { 6465, 10, -4 }, { -7601, 10, -4 }, { -22646, 10, -4 }, { 142, 10, -3 }, { -3163, 10, -4 }, { 9512, 10, -4 }, { 4475, 10, -4 }, { -2603, 10, -4 }, { -11458, 10, -4 }, { 1388, 10, -4 }, { 13541, 10, -4 }, { 3953, 10, -4 }, { 9497, 10, -4 }, { -11975, 10, -4 }, { -4236, 10, -4 }, { -3022, 10, -4 }, { -5934, 10, -4 }, { 2357, 10, -4 }, { 1644, 10, -4 }, { -9389, 10, -4 }, { -4393, 10, -4 }, { 10801, 10, -4 }, { 5631, 10, -4 }, { 19177, 10, -4 }, { 13049, 10, -4 }, { -3991, 10, -4 }, { -5681, 10, -4 }, { 19981, 10, -4 }, { 2782, 10, -4 }, { -2518, 10, -4 }, { 14527, 10, -4 }, { -2658, 10, -3 }, { -28254, 10, -4 }, { -25519, 10, -4 }, { -11066, 10, -4 }, { -17685, 10, -4 }, { 19832, 10, -4 }, { 9942, 10, -4 }, { 1261, 10, -3 }, { -18408, 10, -4 }, { -4577, 10, -4 }, { -15327, 10, -4 }, { 11972, 10, -4 }, { -298, 10, -3 }, { 14084, 10, -4 }, { 11368, 10, -4 }, { -4073, 10, -4 }, { 3348, 10, -4 }, { -343, 10, -4 }, { -15056, 10, -4 }, { -15508, 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 "040C7F7100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1097229, 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 { 45701, 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 { "10411042 1 18340769350842723951", "10937287 8 17690561883995599632", "1100329 8 18411140225947341225", "12107183 9 17686335375064019842", "12166972 35 17894911875489477228", "12293681 160 18260816086823613467", "12788726 201 18335975381271994803", "12954195 1 18337393743030225834", "13540713 4 17610614599124703499", "13540713 5 18044648690562181746", "13782708 43 17632858620865020006", "14068700 675 18261109707788418092", "14347332 77 18339920429472853342", "14713325 29 18270965622423910726", "14955137 171 18268429216829612143", "15183329 4 17822292354465981890", "15198563 99 18413110537123947893", "15876981 60 18410300198319812045", "15927050 60 17906458727572123786", "16087824 20 18268147570961915089", "16090146 7 17386304133616092330", "17980427 23 17916044514972105819", "18681886 176 18268985556533362226", "19311894 1 18123755253956887488", "20775438 99 17114361097425767735", "20832881 197 18337110193736726879", "21049683 271 18114460184350119543", "21120745 212 18411982425340491905", "21267235 1 18041000704365882379", "21304303 172 18272655641180235697", "21927370 108 18340223971732756779", "23558518 356 18192159191602558518", "23559900 14 18115022038865340486", "23929065 36 18340471284702975968", "283562 15 18335138661391904834", "3298306 158 17545604916789550085", "3552219 110 18115605827747147501", "3610482 184 18045529455611005796", "497634 4 18186801349234738054", "5171179 24 17687189003297002035", "532947 4 17906446985189311921", "57527585 103 16952003619800961330", "5969126 39 18344144795789798292", "59755656 215 18333447647433139102", "59755656 520 18120940495256896684", "6004065 56 18124304175977440415", "7808743 9 18124596375772494960", "9980921 221 18265073361897847150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57984, 10, -2 }, { 1313, 10, -2 }, { 61, 10, -1 }, { 136, 10, -2 }, { 2569, 10, -2 }, { 1232, 10, -2 }, { -28, 10, -2 }, { -1128, 10, -2 }, { -449, 10, -2 }, { -642, 10, -2 }, { 327, 10, -2 }, { -63, 10, -2 }, { -8, 10, -2 }, { -64, 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 { 122148, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3276, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 20, 22, 4, 10, 23, 16, 18, 21, 19, 9, 7, 15, 12, 24, 8, 14, 6, 3, 11, 13, 1, 5, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "31", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "27 0.3", "3 -0.81", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "54 0.37", "6 0.27", "7 0.27", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "3 26 28 29 hydrophobe", "5 3 7 8 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 19 20 22 rings", "6 14 16 18 21 23 24 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }