PC-Compound ::= { id { id cid 4486170 }, 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 { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 18, 22, 12, 13, 6, 12, 28, 6, 13, 29, 7, 27, 14, 15, 10, 12, 30, 31, 11, 13, 32, 33, 16, 34, 35, 17, 36, 37, 19, 38, 20, 39, 23, 40, 41, 24, 42, 43, 19, 20, 44, 45, 22, 25, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 26, 56, 57, 58, 59, 60 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 35787, 10, -4 }, { -31413, 10, -4 }, { -6775, 10, -4 }, { -2368, 10, -3 }, { -12148, 10, -4 }, { -13704, 10, -4 }, { -472, 10, -4 }, { -4122, 10, -3 }, { -7933, 10, -4 }, { -50184, 10, -4 }, { -4229, 10, -4 }, { -31737, 10, -4 }, { -8804, 10, -4 }, { 4917, 10, -4 }, { 6326, 10, -4 }, { -59883, 10, -4 }, { -3412, 10, -4 }, { 239, 10, -2 }, { 17102, 10, -4 }, { 1851, 10, -3 }, { 59251, 10, -4 }, { 45174, 10, -4 }, { -69084, 10, -4 }, { -34, 10, -4 }, { 69849, 10, -4 }, { 83896, 10, -4 }, { -17488, 10, -4 }, { -24503, 10, -4 }, { -13397, 10, -4 }, { -47357, 10, -4 }, { -35246, 10, -4 }, { -17629, 10, -4 }, { -405, 10, -4 }, { -44004, 10, -4 }, { -55834, 10, -4 }, { 5418, 10, -4 }, { -11627, 10, -4 }, { -261, 10, -4 }, { 2232, 10, -4 }, { -6596, 10, -3 }, { -54277, 10, -4 }, { 4162, 10, -4 }, { -12992, 10, -4 }, { 21252, 10, -4 }, { 23336, 10, -4 }, { 60334, 10, -4 }, { 60687, 10, -4 }, { 44336, 10, -4 }, { 43378, 10, -4 }, { -75085, 10, -4 }, { -75923, 10, -4 }, { -63341, 10, -4 }, { 43, 10, -3 }, { 9664, 10, -4 }, { -7622, 10, -4 }, { 68616, 10, -4 }, { 68591, 10, -4 }, { 85582, 10, -4 }, { 91325, 10, -4 }, { 85582, 10, -4 } }, y { { -22472, 10, -4 }, { -14552, 10, -4 }, { 30341, 10, -4 }, { -3395, 10, -4 }, { 17704, 10, -4 }, { 4825, 10, -4 }, { -2471, 10, -4 }, { -19622, 10, -4 }, { 41351, 10, -4 }, { -29648, 10, -4 }, { 53947, 10, -4 }, { -1246, 10, -3 }, { 29368, 10, -4 }, { -5391, 10, -4 }, { -6272, 10, -4 }, { -36421, 10, -4 }, { 66456, 10, -4 }, { -1591, 10, -3 }, { -12111, 10, -4 }, { -12992, 10, -4 }, { -22013, 10, -4 }, { -20442, 10, -4 }, { -46131, 10, -4 }, { 79075, 10, -4 }, { -19806, 10, -4 }, { -20958, 10, -4 }, { 688, 10, -3 }, { -2512, 10, -4 }, { 17948, 10, -4 }, { -12061, 10, -4 }, { -24761, 10, -4 }, { 4266, 10, -3 }, { 39309, 10, -4 }, { -37227, 10, -4 }, { -24517, 10, -4 }, { 52456, 10, -4 }, { 55643, 10, -4 }, { -2493, 10, -4 }, { -412, 10, -3 }, { -28853, 10, -4 }, { -4182, 10, -3 }, { 6495, 10, -3 }, { 67935, 10, -4 }, { -14357, 10, -4 }, { -16014, 10, -4 }, { -31999, 10, -4 }, { -1492, 10, -3 }, { -10351, 10, -4 }, { -2787, 10, -3 }, { -40967, 10, -4 }, { -50873, 10, -4 }, { -54017, 10, -4 }, { 87691, 10, -4 }, { 78107, 10, -4 }, { 81107, 10, -4 }, { -9876, 10, -4 }, { -27164, 10, -4 }, { -13491, 10, -4 }, { -1936, 10, -3 }, { -30884, 10, -4 } }, z { { 5835, 10, -4 }, { 14043, 10, -4 }, { 14024, 10, -4 }, { -4818, 10, -4 }, { -4741, 10, -4 }, { 1934, 10, -4 }, { 2982, 10, -4 }, { -75, 10, -2 }, { -7275, 10, -4 }, { -272, 10, -4 }, { 532, 10, -4 }, { 1946, 10, -4 }, { 1942, 10, -4 }, { 15513, 10, -4 }, { -859, 10, -3 }, { -9943, 10, -4 }, { -8227, 10, -4 }, { 4898, 10, -4 }, { 16472, 10, -4 }, { -7632, 10, -4 }, { 856, 10, -4 }, { -4716, 10, -4 }, { -2718, 10, -4 }, { -441, 10, -4 }, { -9901, 10, -4 }, { -4203, 10, -4 }, { 12026, 10, -4 }, { -14903, 10, -4 }, { -14817, 10, -4 }, { -12543, 10, -4 }, { -15126, 10, -4 }, { -12215, 10, -4 }, { -14974, 10, -4 }, { 4702, 10, -4 }, { 7612, 10, -4 }, { 5551, 10, -4 }, { 8463, 10, -4 }, { 24616, 10, -4 }, { -18426, 10, -4 }, { -1504, 10, -3 }, { -17662, 10, -4 }, { -16011, 10, -4 }, { -13354, 10, -4 }, { 26259, 10, -4 }, { -16878, 10, -4 }, { 5272, 10, -4 }, { 9105, 10, -4 }, { -8958, 10, -4 }, { -12573, 10, -4 }, { 4841, 10, -4 }, { -9826, 10, -4 }, { 2248, 10, -4 }, { -7174, 10, -4 }, { 4538, 10, -4 }, { 7182, 10, -4 }, { -14379, 10, -4 }, { -17929, 10, -4 }, { 3622, 10, -4 }, { -1208, 10, -3 }, { 94, 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 "0044741A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 347951, 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 { 45702, 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 18411418444679237663", "11056379 131 18267027154831328966", "11101153 10 18335994125353143860", "11763715 3 18337126600095176998", "12788726 201 18117271450677060195", "13248334 5 17977947109441124141", "13540713 5 17985284104280358515", "13631057 29 18410011014214732866", "13673619 4 17846497045651089650", "13757389 114 18195810670277656381", "14068700 675 18334012791861186774", "14251764 75 17112417715530342880", "14394314 77 18411140221404551603", "14856354 85 14979950398209000174", "15198563 99 18339921524113910564", "15219463 3 15589560081337254320", "15876981 60 18189625951825756732", "16087824 20 18193838134102639205", "19427546 20 18264489490467740430", "20771845 65 18129946814328354411", "21049683 271 18201439242235791666", "21120745 212 18336267838448367476", "21304303 172 18202284668009146617", "21796203 349 17976294453481923411", "23523766 6 18338234989494570743", "23729398 52 18048324627952319212", "255183 451 18269833267466708607", "283562 15 18261111807769527858", "3388396 114 18118993471024146884", "3627633 1 18411137996299697285", "4017518 198 17183627031646156420", "5219985 13 17328303546346438076", "57816332 2 17114096124050161215", "57816332 4 18120380006409107907", "6058803 2 17680981891139276474", "6376802 90 17837779928793372014", "6673363 416 18338249228291916796", "6700243 42 17914082848831411742", "77188 2 18410571829431426549", "7808743 9 17831862348648905800" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5075, 10, -1 }, { 1474, 10, -2 }, { 1067, 10, -2 }, { 119, 10, -2 }, { 158, 10, -1 }, { 3424, 10, -2 }, { 34, 10, -2 }, { -3598, 10, -2 }, { -478, 10, -2 }, { -712, 10, -2 }, { -22, 10, -1 }, { 11, 10, -2 }, { -22, 10, -2 }, { -38, 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 { 996924, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3031, 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, 26, 53, 40, 24, 28, 49, 45, 18, 37, 19, 7, 11, 52, 20, 46, 32, 15, 41, 8, 51, 43, 16, 13, 9, 50, 42, 27, 3, 23, 14, 39, 54, 6, 31, 48, 44, 21, 4, 10, 29, 17, 47, 35, 5, 38, 12, 34, 2, 22, 36, 30, 33, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "23", "1 -0.36", "12 0.57", "13 0.57", "14 -0.15", "15 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "22 0.28", "28 0.37", "29 0.37", "3 -0.57", "38 0.15", "39 0.15", "4 -0.73", "44 0.15", "45 0.15", "5 -0.73", "6 0.74", "7 -0.14", "8 0.06", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 23 hydrophobe", "1 24 hydrophobe", "1 26 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 7 14 15 18 19 20 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 3 } }