PC-Compounds ::= { { id { id cid 8636034 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26 }, aid2 { 19, 14, 15, 20, 7, 9, 28, 14, 18, 20, 11, 14, 8, 10, 27, 12, 13, 11, 29, 30, 31, 32, 33, 15, 16, 34, 17, 35, 36, 19, 37, 19, 38, 21, 22, 25, 23, 39, 24, 40, 26, 41, 26, 42, 43, 44, 45, 46 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 10, below 27, 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 }, conformers { { x { { -62265, 10, -4 }, { 23444, 10, -4 }, { 10859, 10, -4 }, { -21297, 10, -4 }, { 26715, 10, -4 }, { 4255, 10, -4 }, { -35996, 10, -4 }, { -4253, 10, -3 }, { -1618, 10, -3 }, { -40944, 10, -4 }, { -1272, 10, -4 }, { -54354, 10, -4 }, { -36811, 10, -4 }, { 17333, 10, -4 }, { 7339, 10, -4 }, { -60458, 10, -4 }, { -42916, 10, -4 }, { 40914, 10, -4 }, { -5474, 10, -3 }, { 2268, 10, -3 }, { 4737, 10, -3 }, { 4676, 10, -3 }, { 60936, 10, -4 }, { 60327, 10, -4 }, { 33415, 10, -4 }, { 67414, 10, -4 }, { -38514, 10, -4 }, { -17378, 10, -4 }, { -18967, 10, -4 }, { -19801, 10, -4 }, { -38565, 10, -4 }, { -36373, 10, -4 }, { -51814, 10, -4 }, { -58924, 10, -4 }, { -27756, 10, -4 }, { 5162, 10, -4 }, { -6967, 10, -3 }, { -38378, 10, -4 }, { 42347, 10, -4 }, { 4126, 10, -3 }, { 66456, 10, -4 }, { 65372, 10, -4 }, { 39698, 10, -4 }, { 39503, 10, -4 }, { 28713, 10, -4 }, { 77978, 10, -4 } }, y { { -32427, 10, -4 }, { 18219, 10, -4 }, { -22817, 10, -4 }, { 19222, 10, -4 }, { -6264, 10, -4 }, { 1742, 10, -4 }, { 20276, 10, -4 }, { 718, 10, -3 }, { 14368, 10, -4 }, { 26596, 10, -4 }, { 13532, 10, -4 }, { 676, 10, -3 }, { -4646, 10, -4 }, { 3058, 10, -4 }, { 23623, 10, -4 }, { -5487, 10, -4 }, { -16893, 10, -4 }, { -2951, 10, -4 }, { -17314, 10, -4 }, { -19483, 10, -4 }, { -5565, 10, -4 }, { 2523, 10, -4 }, { -2411, 10, -4 }, { 5678, 10, -4 }, { -2973, 10, -3 }, { 3211, 10, -4 }, { 27344, 10, -4 }, { 28422, 10, -4 }, { 21198, 10, -4 }, { 4446, 10, -4 }, { 20273, 10, -4 }, { 36423, 10, -4 }, { 27967, 10, -4 }, { 15901, 10, -4 }, { -4675, 10, -4 }, { 33581, 10, -4 }, { -5663, 10, -4 }, { -26026, 10, -4 }, { -9956, 10, -4 }, { 4416, 10, -4 }, { -4337, 10, -4 }, { 10049, 10, -4 }, { -2633, 10, -3 }, { -31578, 10, -4 }, { -39169, 10, -4 }, { 5665, 10, -4 } }, z { { -6714, 10, -4 }, { -7582, 10, -4 }, { 6212, 10, -4 }, { 5389, 10, -4 }, { 1202, 10, -4 }, { -2243, 10, -4 }, { 4905, 10, -4 }, { 2031, 10, -4 }, { -7284, 10, -4 }, { 18043, 10, -4 }, { -6582, 10, -4 }, { -5359, 10, -4 }, { 6719, 10, -4 }, { -2358, 10, -4 }, { -9936, 10, -4 }, { -8058, 10, -4 }, { 4018, 10, -4 }, { 409, 10, -4 }, { -3371, 10, -4 }, { 4925, 10, -4 }, { -11313, 10, -4 }, { 11444, 10, -4 }, { -1207, 10, -3 }, { 10686, 10, -4 }, { 7956, 10, -4 }, { -107, 10, -3 }, { -313, 10, -3 }, { 742, 10, -3 }, { -15418, 10, -4 }, { -10136, 10, -4 }, { 26677, 10, -4 }, { 19653, 10, -4 }, { 17843, 10, -4 }, { -9057, 10, -4 }, { 12728, 10, -4 }, { -13529, 10, -4 }, { -13826, 10, -4 }, { 7778, 10, -4 }, { -19871, 10, -4 }, { 20603, 10, -4 }, { -21224, 10, -4 }, { 19255, 10, -4 }, { 16224, 10, -4 }, { -926, 10, -4 }, { 10882, 10, -4 }, { -166, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0083C68200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 929981, 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 { 30447, 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 { "10906281 52 17822875112169612832", "11315181 36 18411703197053592097", "11315621 136 18115871974317589119", "11488393 25 17700994145226178326", "11513181 2 18272374114237410327", "11963148 33 18187917383507821282", "12107183 9 17763184631489190953", "12516196 113 18411980264908424069", "12596602 18 17918276428770959272", "12730499 353 17632577146314985838", "13631057 29 18413106186759283315", "13782708 43 17703517584561935278", "14068700 675 18337951298562602789", "14394314 77 18340492167235467393", "1454969 45 18187648037760581004", "14790565 3 18261404385832492324", "14931854 50 18186793700062306135", "14955137 171 17989210335042563628", "15183329 4 16226037912424753317", "15250474 111 18409172116943648093", "15537594 2 18262249824031605355", "15728490 51 18271521022067445006", "15927050 60 17689721179039850804", "17844677 252 17275107210799135848", "17857418 61 18259703393466530165", "18222031 100 18259704493321231348", "18681886 176 18338512048949131464", "20028762 73 18412263969326751974", "20511986 3 18263068951720310897", "208703 8 17843107367704747327", "21033648 29 15697425616844554201", "21054139 6 18334295383413167574", "21315759 148 17704080568494935588", "21673915 165 18409165480802509299", "22224240 67 18408598176659565848", "2303208 19 17274834527773207836", "23522609 53 18045250222249586228", "23559900 14 18410846694817965761", "23622692 118 18411983606989066453", "24771293 8 18335989735865685372", "3004659 81 18187358879076568181", "32027 91 17761486998205145686", "3383291 50 18336829814056863875", "339767 52 18261385655194887811", "3633792 109 18335129870538212637", "4325135 7 17749108868435152900", "437795 51 17703220849825151088", "439807 62 18189053274151788871", "4461854 278 17987247796865837463", "463206 1 18123751126588644807", "5104073 3 18270116795131247434", "5718773 13 18127688452010499063", "59755656 215 18408039615572065438", "6431902 208 18335422404712916307", "6442390 28 18412543198436343650", "67856867 119 18337391646954563493", "6913067 236 17603581915987739660" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51997, 10, -2 }, { 1791, 10, -2 }, { 314, 10, -2 }, { 12, 10, -1 }, { 4, 10, -2 }, { 116, 10, -2 }, { -15, 10, -2 }, { 635, 10, -2 }, { 94, 10, -2 }, { -373, 10, -2 }, { -43, 10, -2 }, { 27, 10, -2 }, { -35, 10, -2 }, { -178, 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 { 109396, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2951, 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, 114, 268, 75, 57, 178, 276, 22, 51, 12, 107, 111, 64, 143, 113, 272, 48, 274, 221, 119, 181, 142, 200, 286, 252, 205, 144, 6, 67, 131, 232, 88, 212, 125, 136, 163, 95, 68, 151, 28, 116, 282, 46, 257, 38, 239, 233, 102, 63, 224, 283, 150, 275, 34, 153, 285, 219, 251, 80, 214, 271, 112, 26, 32, 83, 244, 196, 92, 154, 209, 110, 105, 121, 140, 198, 228, 170, 56, 171, 169, 281, 108, 52, 248, 37, 249, 223, 216, 261, 269, 246, 124, 101, 90, 109, 267, 58, 23, 9, 156, 134, 217, 250, 133, 62, 115, 29, 278, 229, 195, 173, 93, 182, 207, 210, 132, 70, 19, 264, 186, 241, 222, 240, 137, 44, 71, 187, 128, 260, 24, 253, 89, 135, 231, 199, 266, 11, 31, 91, 225, 2, 175, 211, 167, 197, 243, 18, 160, 77, 21, 146, 72, 141, 96, 10, 168, 262, 220, 41, 4, 40, 126, 53, 30, 104, 235, 245, 50, 17, 265, 284, 138, 204, 98, 43, 208, 79, 192, 206, 194, 69, 122, 42, 7, 164, 259, 54, 215, 55, 148, 203, 76, 180, 123, 45, 226, 147, 201, 139, 155, 166, 5, 256, 87, 152, 159, 14, 100, 273, 172, 162, 59, 185, 184, 81, 183, 237, 60, 15, 202, 36, 73, 242, 258, 238, 149, 94, 157, 106, 236, 255, 263, 177, 254, 227, 190, 25, 103, 20, 127, 35, 39, 230, 13, 27, 61, 176, 99, 213, 191, 117, 49, 86, 65, 118, 193, 66, 129, 130, 188, 158, 270, 277, 8, 97, 16, 78, 84, 189, 47, 279, 3, 165, 145, 179, 280, 85, 247, 161, 74, 33, 174, 218, 120, 82, 234 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "11 0.05", "12 -0.15", "13 -0.15", "14 0.44", "15 -0.11", "16 -0.15", "17 -0.15", "18 0.12", "19 0.18", "2 -0.08", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.06", "26 -0.15", "28 0.36", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "5 -0.24", "6 -0.57", "7 0.41", "8 -0.14", "9 0.45" } }, { 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 { 7, 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 { "6", "1 3 acceptor", "1 4 cation", "1 4 donor", "5 2 6 11 14 15 rings", "6 18 21 22 23 24 26 rings", "6 8 12 13 16 17 19 rings" } } }, count { heavy-atom 26, 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 1 } } }