PC-Compounds ::= { { id { id cid 5281435 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 10, 15, 9, 23, 15, 22, 47, 23, 25, 52, 26, 53, 9, 10, 12, 28, 11, 29, 13, 30, 14, 31, 32, 15, 20, 16, 33, 19, 21, 17, 22, 18, 34, 35, 19, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 24, 25, 27, 26, 46, 48, 49, 50, 51 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 10, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 11, bottom 8, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 6, top 26, bottom 24, below 46, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 10, lbottom 33, right 16, rtop 17, rbottom 22, parity same, type planar }, planar { left 14, ltop 11, lbottom 21, right 19, rtop 38, rbottom 18, parity opposite, type planar } }, 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 }, conformers { { x { { -27055, 10, -4 }, { 16336, 10, -4 }, { -18784, 10, -4 }, { -57904, 10, -4 }, { 26179, 10, -4 }, { 52356, 10, -4 }, { 69, 10, -1 }, { -6952, 10, -4 }, { 3035, 10, -4 }, { -21545, 10, -4 }, { 1794, 10, -4 }, { -4384, 10, -4 }, { -30147, 10, -4 }, { -9914, 10, -4 }, { -17194, 10, -4 }, { -38892, 10, -4 }, { -42901, 10, -4 }, { -32727, 10, -4 }, { -18719, 10, -4 }, { 6501, 10, -4 }, { -11085, 10, -4 }, { -43843, 10, -4 }, { 26302, 10, -4 }, { 37684, 10, -4 }, { 51619, 10, -4 }, { 55668, 10, -4 }, { 35573, 10, -4 }, { -6654, 10, -4 }, { 2633, 10, -4 }, { -21661, 10, -4 }, { 1755, 10, -4 }, { 10509, 10, -4 }, { -2769, 10, -3 }, { -43418, 10, -4 }, { -52953, 10, -4 }, { -33812, 10, -4 }, { -34982, 10, -4 }, { -16642, 10, -4 }, { 16085, 10, -4 }, { 6199, 10, -4 }, { -13954, 10, -4 }, { -18361, 10, -4 }, { -1455, 10, -4 }, { -41394, 10, -4 }, { -39626, 10, -4 }, { 59029, 10, -4 }, { -59982, 10, -4 }, { 55249, 10, -4 }, { 49387, 10, -4 }, { 4381, 10, -3 }, { 2568, 10, -3 }, { 49965, 10, -4 }, { 74768, 10, -4 } }, y { { 24148, 10, -4 }, { 4976, 10, -4 }, { 4558, 10, -3 }, { -5126, 10, -4 }, { -9847, 10, -4 }, { -18945, 10, -4 }, { 1532, 10, -4 }, { 11773, 10, -4 }, { 1061, 10, -4 }, { 11101, 10, -4 }, { -13422, 10, -4 }, { 26125, 10, -4 }, { 1128, 10, -4 }, { -21722, 10, -4 }, { 33512, 10, -4 }, { -7447, 10, -4 }, { -19931, 10, -4 }, { -31375, 10, -4 }, { -2647, 10, -3 }, { 32567, 10, -4 }, { -23443, 10, -4 }, { -6689, 10, -4 }, { -3183, 10, -4 }, { -3328, 10, -4 }, { -5755, 10, -4 }, { 4369, 10, -4 }, { -1189, 10, -4 }, { 1157, 10, -3 }, { 1088, 10, -4 }, { 9502, 10, -4 }, { -12674, 10, -4 }, { -19713, 10, -4 }, { -282, 10, -4 }, { -17723, 10, -4 }, { -23223, 10, -4 }, { -35221, 10, -4 }, { -39748, 10, -4 }, { -24858, 10, -4 }, { 27677, 10, -4 }, { 43098, 10, -4 }, { -14051, 10, -4 }, { -3107, 10, -3 }, { -26617, 10, -4 }, { -15868, 10, -4 }, { 1643, 10, -4 }, { -5412, 10, -4 }, { 3223, 10, -4 }, { 1466, 10, -3 }, { 3578, 10, -4 }, { -1209, 10, -4 }, { 518, 10, -4 }, { -25189, 10, -4 }, { 2603, 10, -4 } }, z { { 1978, 10, -4 }, { 3003, 10, -4 }, { 1549, 10, -4 }, { -13326, 10, -4 }, { -11539, 10, -4 }, { -2345, 10, -4 }, { -11781, 10, -4 }, { 4419, 10, -4 }, { -874, 10, -4 }, { -567, 10, -4 }, { 4594, 10, -4 }, { 515, 10, -4 }, { 6562, 10, -4 }, { -116, 10, -4 }, { 1318, 10, -4 }, { 877, 10, -4 }, { 8584, 10, -4 }, { 6181, 10, -4 }, { 8956, 10, -4 }, { -3797, 10, -4 }, { -15002, 10, -4 }, { -13279, 10, -4 }, { -1274, 10, -4 }, { 8412, 10, -4 }, { 3082, 10, -4 }, { -763, 10, -3 }, { 21501, 10, -4 }, { 15414, 10, -4 }, { -11843, 10, -4 }, { -11413, 10, -4 }, { 15569, 10, -4 }, { 2559, 10, -4 }, { 17084, 10, -4 }, { 1933, 10, -3 }, { 5712, 10, -4 }, { -4, 10, -1 }, { 12885, 10, -4 }, { 19531, 10, -4 }, { -4943, 10, -4 }, { -6422, 10, -4 }, { -19815, 10, -4 }, { -17868, 10, -4 }, { -19153, 10, -4 }, { -18709, 10, -4 }, { -1894, 10, -3 }, { 11165, 10, -4 }, { -8789, 10, -4 }, { -3915, 10, -4 }, { -16554, 10, -4 }, { 2857, 10, -3 }, { 2561, 10, -3 }, { 472, 10, -3 }, { -4026, 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 "0050969B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 757697, 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 { 50757, 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 { "10319926 262 18268129995738930346", "10366900 7 18201434783606252410", "10369192 42 17055815303941064504", "10411042 1 18193844962177246611", "10670039 82 18336833009648642532", "10675989 125 17036118214180003821", "10906281 52 18338238142522622993", "1100329 8 18335985363261033865", "11056379 131 18338526235553456364", "11578080 2 17242987271805379853", "12011746 2 18411973672592411255", "12107183 9 17684926909047698890", "12236239 1 17530682126208140786", "12553582 1 18409740573029169265", "12596602 18 17531247292354189362", "12788726 201 18334573538464418610", "13140716 1 18265619956172699763", "13583140 156 16732991928760457952", "13782708 43 17846786174707590222", "138480 1 15743316723858568393", "14251757 5 18187651370233573274", "14790565 3 17618793457041623953", "15042514 8 18409453565712588251", "15250474 111 18115863015190461658", "15927050 60 17765430947051995509", "16087824 20 18409453549619902561", "16752209 62 18336257951401828450", "18222031 100 18341884233899989569", "20775438 99 16832583717011231471", "21033648 29 17704065209671195762", "21236236 1 18342178821427718177", "21285901 2 18131634460980298287", "2297311 6 18338808891667285382", "23402539 116 18341889675897873271", "23557571 272 18272093760256868268", "23559900 14 18338231690790713168", "283562 15 18340204081870824089", "3004659 81 18113614637742342103", "335352 9 18409167740788672423", "484989 97 18116989104556088047", "57527452 28 16487250011386647335", "59755656 215 18338231553468083575", "7226269 152 18334012800392942739", "9709674 26 18270125600136476830" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51456, 10, -2 }, { 1142, 10, -2 }, { 412, 10, -2 }, { 124, 10, -2 }, { 1416, 10, -2 }, { 415, 10, -2 }, { 4, 10, -2 }, { -52, 10, -1 }, { -259, 10, -2 }, { -396, 10, -2 }, { 27, 10, -2 }, { 34, 10, -2 }, { -49, 10, -2 }, { 14, 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 { 1062002, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2925, 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, 170, 188, 72, 142, 112, 135, 62, 147, 169, 154, 194, 240, 247, 155, 192, 211, 31, 65, 44, 178, 20, 90, 127, 19, 45, 97, 94, 233, 108, 244, 201, 105, 237, 156, 165, 48, 204, 193, 80, 206, 172, 121, 21, 57, 246, 140, 236, 141, 113, 207, 114, 159, 196, 202, 148, 213, 190, 49, 40, 84, 106, 87, 128, 153, 168, 184, 173, 111, 27, 76, 30, 221, 101, 92, 36, 99, 239, 115, 161, 243, 174, 180, 177, 179, 81, 149, 163, 185, 77, 217, 12, 6, 109, 139, 249, 103, 229, 191, 160, 82, 29, 104, 216, 43, 151, 5, 41, 176, 7, 91, 162, 124, 63, 189, 157, 138, 64, 85, 61, 158, 152, 123, 227, 32, 73, 228, 125, 197, 11, 100, 225, 226, 130, 74, 133, 171, 18, 220, 222, 187, 224, 232, 122, 250, 231, 96, 182, 4, 223, 67, 200, 146, 66, 132, 164, 28, 15, 78, 234, 137, 145, 107, 144, 210, 219, 8, 58, 120, 205, 209, 2, 167, 199, 183, 195, 203, 70, 118, 86, 134, 3, 83, 17, 69, 238, 252, 9, 102, 214, 150, 23, 218, 136, 38, 52, 235, 68, 37, 95, 88, 71, 51, 93, 42, 22, 212, 251, 10, 33, 26, 241, 16, 131, 181, 98, 166, 215, 245, 242, 208, 54, 89, 55, 60, 35, 34, 13, 53, 126, 14, 198, 119, 116, 39, 186, 175, 143, 46, 248, 110, 129, 50, 25, 117, 24, 56, 75, 47, 79, 59, 230 } } } } }, 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 -0.43", "10 0.42", "11 0.14", "12 -0.12", "13 -0.29", "14 -0.28", "15 0.71", "16 -0.28", "17 0.14", "18 0.14", "19 -0.29", "2 -0.43", "20 -0.3", "21 0.14", "22 0.42", "23 0.71", "24 -0.12", "25 0.42", "26 0.28", "27 -0.3", "3 -0.57", "33 0.15", "38 0.15", "39 0.15", "4 -0.68", "40 0.15", "47 0.4", "5 -0.57", "50 0.15", "51 0.15", "52 0.4", "53 0.4", "6 -0.68", "7 -0.68", "8 0.14", "9 0.28" } }, { 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 { "10", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "5 1 8 10 12 15 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }