PC-Compound ::= { id { id cid 60196437 }, 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 }, element { f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 17, 18, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 23, 27, 10, 37, 17, 22, 19, 11, 16, 36, 14, 19, 21, 14, 16, 16, 18, 11, 12, 13, 28, 29, 33, 34, 35, 30, 31, 32, 15, 17, 18, 20, 38, 20, 39, 40, 41, 42, 23, 24, 25, 26, 43, 27, 44, 27, 45 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 48918, 10, -4 }, { 65355, 10, -4 }, { -66495, 10, -4 }, { 2302, 10, -3 }, { 11261, 10, -4 }, { -38933, 10, -4 }, { -5687, 10, -4 }, { -22499, 10, -4 }, { -16956, 10, -4 }, { -6272, 10, -3 }, { -49098, 10, -4 }, { -62347, 10, -4 }, { -73291, 10, -4 }, { -955, 10, -3 }, { 172, 10, -4 }, { -2546, 10, -3 }, { 13993, 10, -4 }, { -4197, 10, -4 }, { 743, 10, -3 }, { 17441, 10, -4 }, { -16126, 10, -4 }, { 33552, 10, -4 }, { 46621, 10, -4 }, { 31226, 10, -4 }, { 57364, 10, -4 }, { 41969, 10, -4 }, { 55039, 10, -4 }, { -49898, 10, -4 }, { -46356, 10, -4 }, { -74074, 10, -4 }, { -70959, 10, -4 }, { -83217, 10, -4 }, { -55894, 10, -4 }, { -72318, 10, -4 }, { -58874, 10, -4 }, { -4121, 10, -3 }, { -75135, 10, -4 }, { 257, 10, -3 }, { 27634, 10, -4 }, { -12108, 10, -4 }, { -20443, 10, -4 }, { -2387, 10, -3 }, { 21123, 10, -4 }, { 67537, 10, -4 }, { 40164, 10, -4 } }, y { { 2602, 10, -4 }, { -17833, 10, -4 }, { -11699, 10, -4 }, { -2459, 10, -4 }, { 38869, 10, -4 }, { -10144, 10, -4 }, { 23139, 10, -4 }, { 6265, 10, -4 }, { -14928, 10, -4 }, { -8884, 10, -4 }, { -1785, 10, -4 }, { -22021, 10, -4 }, { 477, 10, -4 }, { 10137, 10, -4 }, { 1819, 10, -4 }, { -6082, 10, -4 }, { 6346, 10, -4 }, { -10668, 10, -4 }, { 27791, 10, -4 }, { 18534, 10, -4 }, { 31613, 10, -4 }, { -628, 10, -3 }, { -3664, 10, -4 }, { -128, 10, -2 }, { -7565, 10, -4 }, { -16698, 10, -4 }, { -14081, 10, -4 }, { 7345, 10, -4 }, { 1157, 10, -4 }, { 9702, 10, -4 }, { 3134, 10, -4 }, { -4166, 10, -4 }, { -29454, 10, -4 }, { -2656, 10, -3 }, { -20456, 10, -4 }, { -19215, 10, -4 }, { -16161, 10, -4 }, { -17923, 10, -4 }, { 22178, 10, -4 }, { 41288, 10, -4 }, { 26658, 10, -4 }, { 3336, 10, -3 }, { -15018, 10, -4 }, { -5528, 10, -4 }, { -21793, 10, -4 } }, z { { 20591, 10, -4 }, { -18813, 10, -4 }, { 10525, 10, -4 }, { 12685, 10, -4 }, { -6828, 10, -4 }, { 2805, 10, -4 }, { -3904, 10, -4 }, { -492, 10, -4 }, { 9393, 10, -4 }, { -2977, 10, -4 }, { -2771, 10, -4 }, { -10833, 10, -4 }, { -892, 10, -3 }, { 635, 10, -4 }, { 61, 10, -2 }, { 3965, 10, -4 }, { 7148, 10, -4 }, { 10318, 10, -4 }, { -3064, 10, -4 }, { 2861, 10, -4 }, { -9586, 10, -4 }, { 4857, 10, -4 }, { 8973, 10, -4 }, { -7254, 10, -4 }, { 976, 10, -4 }, { -15252, 10, -4 }, { -11136, 10, -4 }, { 3268, 10, -4 }, { -12981, 10, -4 }, { -3052, 10, -4 }, { -19283, 10, -4 }, { -8691, 10, -4 }, { -6038, 10, -4 }, { -11251, 10, -4 }, { -21098, 10, -4 }, { 6703, 10, -4 }, { 1036, 10, -3 }, { 14729, 10, -4 }, { 3603, 10, -4 }, { -12721, 10, -4 }, { -1834, 10, -3 }, { -205, 10, -3 }, { -1058, 10, -3 }, { 4179, 10, -4 }, { -24671, 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 "0396865500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 824573, 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 { 50776, 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 { "10815517 723 18267314144999962425", "11386260 185 18263065765419756173", "11719270 70 11455895767276260521", "12166972 35 18272933860329033073", "12236239 1 15554446305831997203", "12623949 98 17274273751178857286", "12741549 16 17846205632488938936", "12788726 201 17968377844911543504", "12895836 83 14201402715797238291", "13009979 54 18271818929948330801", "13533116 47 17489587891751389202", "13540713 4 17679874983534728643", "13583140 156 15697712597752911129", "13673619 4 17917717860121639546", "13685833 64 18060702783934317767", "13757389 114 17978524035044924196", "13782708 43 18059573525779963182", "14294032 229 17679583333670692037", "14347332 77 18192149287919917330", "14739800 52 11386634256903511167", "14790565 3 17329147970849626664", "15081414 286 18116715308527144077", "15131766 46 15408894141994869568", "15183329 4 17095525080599053191", "15475509 8 18338805515928213049", "15849732 13 18131627907182009679", "16728300 4 13613134157962868678", "16994733 274 13984662581151340727", "17492 89 18050287274205725263", "1813 80 18410857659162220292", "18222031 100 18411419514025373970", "19141452 34 17988638635961049135", "19784866 240 17918281952125119347", "20554085 129 8646488466532841037", "20567600 254 9655578495971730451", "21267235 1 18335704958026540019", "21279426 13 18260539035953556565", "21285901 2 18412266095050350134", "21307412 95 18339655485377177671", "21641784 216 17458628856716769629", "23557571 272 18339079294640209336", "23559900 14 18337951319931587233", "23569943 247 18127416644299017387", "24771293 8 18341604966594985576", "24771750 20 17680447824460313485", "249057 3 18410851089059801703", "2838139 119 12901549065576502719", "3004659 81 18040719177479370308", "335352 9 18261386772313639727", "338550 245 17916298519090656287", "340366 18 18339079414525039775", "4340502 62 15123795110518384733", "437815 12 18341895195178911253", "465052 167 16343705439205854670", "5207 123 18413390942943178701", "5718773 13 18129101122351728182", "59755656 215 18335415743128956211", "7237137 82 17749946661883435389" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50357, 10, -2 }, { 1662, 10, -2 }, { 296, 10, -2 }, { 134, 10, -2 }, { 1496, 10, -2 }, { 334, 10, -2 }, { 4, 10, -2 }, { -1316, 10, -2 }, { 429, 10, -2 }, { -15, 10, -2 }, { 129, 10, -2 }, { -137, 10, -2 }, { -43, 10, -2 }, { 14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1087238, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 277, 10, 0 } } } } }, 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, 91, 33, 105, 75, 79, 74, 95, 66, 123, 108, 17, 113, 38, 115, 78, 114, 86, 31, 67, 127, 44, 64, 118, 63, 120, 119, 54, 124, 62, 97, 116, 68, 88, 22, 89, 81, 107, 5, 109, 53, 104, 36, 73, 117, 24, 111, 47, 85, 65, 84, 12, 90, 41, 106, 34, 58, 76, 99, 102, 46, 93, 71, 112, 94, 96, 39, 27, 83, 26, 122, 48, 52, 121, 92, 72, 70, 103, 126, 98, 30, 40, 59, 25, 28, 35, 29, 20, 82, 60, 10, 55, 19, 50, 80, 49, 87, 61, 37, 56, 16, 32, 11, 18, 43, 100, 13, 101, 110, 77, 7, 14, 42, 9, 15, 51, 4, 3, 45, 8, 21, 2, 6, 125, 69, 23, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "32", "1 -0.19", "10 0.28", "11 0.37", "14 0.43", "15 0.03", "16 0.72", "17 0.05", "18 0.16", "19 0.62", "2 -0.19", "20 -0.14", "21 0.3", "22 0.08", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "3 -0.68", "36 0.4", "37 0.4", "38 0.15", "39 0.15", "4 -0.16", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.87", "7 -0.48", "8 -0.62", "9 -0.62" } }, { 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 { 5, 10, 0 } }, { 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 { "10", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 10 12 13 hydrophobe", "4 6 8 9 16 cation", "6 22 23 24 25 26 27 rings", "6 7 14 15 17 19 20 rings", "6 8 9 14 15 16 18 rings" } } }, count { heavy-atom 27, 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 5 } }