PC-Compounds ::= { { id { id cid 54654971 }, 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, 61, 62, 63, 64, 65, 66, 67 }, element { cl, s, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36 }, aid2 { 37, 8, 9, 12, 31, 14, 17, 18, 23, 20, 24, 30, 34, 13, 20, 21, 24, 29, 54, 27, 58, 14, 15, 38, 18, 39, 16, 40, 41, 17, 42, 43, 19, 44, 45, 46, 24, 47, 48, 22, 49, 50, 51, 23, 25, 26, 27, 52, 28, 53, 28, 55, 30, 56, 57, 59, 60, 32, 33, 35, 61, 36, 62, 63, 64, 65, 37, 66, 37, 67 }, order { single, double, double, single, single, single, single, single, single, double, 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, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 10, top 15, bottom 14, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 18, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 19, bottom 16, below 44, parity counterclockwise, 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, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 558, 10, -4 }, { -45644, 10, -4 }, { 3208, 10, -3 }, { 5007, 10, -4 }, { -1425, 10, -3 }, { 3878, 10, -3 }, { 24018, 10, -4 }, { -58122, 10, -4 }, { -42391, 10, -4 }, { 6274, 10, -4 }, { 39856, 10, -4 }, { -44315, 10, -4 }, { 13813, 10, -4 }, { 23182, 10, -4 }, { 21393, 10, -4 }, { 30599, 10, -4 }, { 3988, 10, -3 }, { 15748, 10, -4 }, { 49427, 10, -4 }, { -711, 10, -3 }, { 12961, 10, -4 }, { -13101, 10, -4 }, { -6918, 10, -4 }, { 42145, 10, -4 }, { -25529, 10, -4 }, { -13176, 10, -4 }, { -31648, 10, -4 }, { -25499, 10, -4 }, { 33075, 10, -4 }, { 20514, 10, -4 }, { -32622, 10, -4 }, { -19809, 10, -4 }, { -35175, 10, -4 }, { 12562, 10, -4 }, { -9549, 10, -4 }, { -24914, 10, -4 }, { -12101, 10, -4 }, { 6557, 10, -4 }, { 29206, 10, -4 }, { 14238, 10, -4 }, { 27582, 10, -4 }, { 24264, 10, -4 }, { 36316, 10, -4 }, { 45747, 10, -4 }, { 12598, 10, -4 }, { 22841, 10, -4 }, { 5594, 10, -3 }, { 55969, 10, -4 }, { 13033, 10, -4 }, { 7689, 10, -4 }, { 23175, 10, -4 }, { -30419, 10, -4 }, { -8579, 10, -4 }, { 43234, 10, -4 }, { -30271, 10, -4 }, { 402, 10, -2 }, { 30626, 10, -4 }, { -49857, 10, -4 }, { 15494, 10, -4 }, { 13668, 10, -4 }, { -17581, 10, -4 }, { -45057, 10, -4 }, { 15792, 10, -4 }, { 7692, 10, -4 }, { 5505, 10, -4 }, { 39, 10, -3 }, { -27042, 10, -4 } }, y { { 27089, 10, -4 }, { 13173, 10, -4 }, { -7825, 10, -4 }, { -26692, 10, -4 }, { -43649, 10, -4 }, { 25203, 10, -4 }, { 21925, 10, -4 }, { 16516, 10, -4 }, { 19262, 10, -4 }, { -32483, 10, -4 }, { 20855, 10, -4 }, { -3965, 10, -4 }, { -19615, 10, -4 }, { -19086, 10, -4 }, { -16732, 10, -4 }, { -4708, 10, -4 }, { -6856, 10, -4 }, { -17454, 10, -4 }, { 4883, 10, -4 }, { -34106, 10, -4 }, { -44085, 10, -4 }, { -24073, 10, -4 }, { -20785, 10, -4 }, { 18066, 10, -4 }, { -18592, 10, -4 }, { -12056, 10, -4 }, { -9678, 10, -4 }, { -6434, 10, -4 }, { 32783, 10, -4 }, { 29426, 10, -4 }, { 17095, 10, -4 }, { 19844, 10, -4 }, { 17439, 10, -4 }, { 18576, 10, -4 }, { 22935, 10, -4 }, { 20529, 10, -4 }, { 23277, 10, -4 }, { -11442, 10, -4 }, { -28242, 10, -4 }, { -15128, 10, -4 }, { -25289, 10, -4 }, { 4123, 10, -4 }, { -3332, 10, -4 }, { -1605, 10, -3 }, { -7, 10, -1 }, { -19268, 10, -4 }, { 3194, 10, -4 }, { 5798, 10, -4 }, { -43025, 10, -4 }, { -53336, 10, -4 }, { -448, 10, -2 }, { -21226, 10, -4 }, { -9674, 10, -4 }, { 14421, 10, -4 }, { 157, 10, -4 }, { 38074, 10, -4 }, { 39218, 10, -4 }, { -9349, 10, -4 }, { 38685, 10, -4 }, { 23533, 10, -4 }, { 19711, 10, -4 }, { 15258, 10, -4 }, { 12571, 10, -4 }, { 27637, 10, -4 }, { 12699, 10, -4 }, { 25056, 10, -4 }, { 20741, 10, -4 } }, z { { 35714, 10, -4 }, { -449, 10, -3 }, { -3346, 10, -4 }, { -18749, 10, -4 }, { 87, 10, -2 }, { 14524, 10, -4 }, { -32197, 10, -4 }, { 2117, 10, -4 }, { -17245, 10, -4 }, { 9474, 10, -4 }, { -828, 10, -3 }, { -5617, 10, -4 }, { 8617, 10, -4 }, { -374, 10, -3 }, { 2174, 10, -3 }, { 20409, 10, -4 }, { 8524, 10, -4 }, { -17113, 10, -4 }, { 6851, 10, -4 }, { 5607, 10, -4 }, { 15322, 10, -4 }, { -335, 10, -3 }, { -15441, 10, -4 }, { 5114, 10, -4 }, { -93, 10, -4 }, { -24364, 10, -4 }, { -8914, 10, -4 }, { -21025, 10, -4 }, { -1281, 10, -3 }, { -2064, 10, -3 }, { 684, 10, -3 }, { 206, 10, -3 }, { 20549, 10, -4 }, { -39909, 10, -4 }, { 10988, 10, -4 }, { 29478, 10, -4 }, { 24698, 10, -4 }, { 7609, 10, -4 }, { -4184, 10, -4 }, { 29896, 10, -4 }, { 24674, 10, -4 }, { 1899, 10, -3 }, { 29653, 10, -4 }, { 9729, 10, -4 }, { -18445, 10, -4 }, { -2529, 10, -3 }, { -1814, 10, -4 }, { 15601, 10, -4 }, { 26206, 10, -4 }, { 12812, 10, -4 }, { 11498, 10, -4 }, { 9257, 10, -4 }, { -33914, 10, -4 }, { -15378, 10, -4 }, { -28212, 10, -4 }, { -19229, 10, -4 }, { -4305, 10, -4 }, { 117, 10, -3 }, { -23668, 10, -4 }, { -1443, 10, -3 }, { -8568, 10, -4 }, { 24494, 10, -4 }, { -48454, 10, -4 }, { -4364, 10, -3 }, { -3397, 10, -3 }, { 7137, 10, -4 }, { 40135, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341F7FB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1018253, 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 { 60921, 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 { "12156800 1 17621085174359563697", "12786520 15 16397503134023574859", "12788726 201 17843699990858910168", "14289585 56 17900549973769866220", "14932702 115 18124883618426197128", "15297060 5 18202285831496995128", "16067690 210 17489298715661719376", "19319366 153 18341602686225703779", "20764821 26 17703519791573458952", "3493558 16 18413390938870251034", "35225 105 16888697206238107445", "463206 1 18410571837869121192", "469060 322 18041550348203873279", "5895379 119 17055265177662781194", "6287921 2 17199396880150913033" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71113, 10, -2 }, { 858, 10, -2 }, { 54, 10, -1 }, { 356, 10, -2 }, { 195, 10, -2 }, { 283, 10, -2 }, { -116, 10, -2 }, { -599, 10, -2 }, { 7, 10, -2 }, { -128, 10, -2 }, { 149, 10, -2 }, { -77, 10, -2 }, { -263, 10, -2 }, { -273, 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 { 1485539, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4025, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 35, 77, 114, 99, 158, 19, 122, 149, 54, 52, 127, 156, 74, 135, 177, 82, 144, 145, 29, 175, 157, 153, 111, 151, 94, 128, 53, 121, 93, 65, 166, 124, 32, 41, 169, 75, 89, 139, 162, 45, 100, 64, 69, 117, 109, 7, 88, 96, 118, 133, 97, 142, 138, 104, 25, 43, 167, 154, 61, 20, 8, 12, 130, 102, 159, 98, 134, 59, 48, 24, 40, 137, 161, 115, 168, 126, 148, 28, 68, 165, 107, 91, 10, 163, 173, 62, 132, 79, 34, 72, 172, 50, 119, 146, 58, 84, 136, 129, 83, 27, 174, 16, 116, 36, 140, 110, 103, 15, 47, 141, 81, 31, 160, 108, 147, 60, 155, 125, 51, 123, 170, 11, 87, 143, 112, 22, 56, 21, 13, 76, 26, 85, 152, 120, 30, 113, 171, 57, 49, 131, 38, 18, 66, 46, 105, 90, 106, 71, 86, 17, 55, 101, 14, 67, 70, 23, 92, 164, 176, 150, 80, 37, 78, 5, 63, 39, 95, 1, 33, 3, 9, 6, 44, 73, 4, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "10 -0.66", "11 -0.73", "12 -0.76", "13 0.3", "14 0.28", "17 0.28", "18 0.28", "19 0.06", "2 1.45", "20 0.54", "21 0.3", "22 0.09", "23 0.08", "24 0.57", "25 -0.15", "26 -0.15", "27 0.2", "28 -0.15", "29 0.3", "3 -0.56", "30 0.28", "31 -0.01", "32 -0.15", "33 -0.15", "34 0.28", "35 -0.15", "36 -0.15", "37 0.18", "4 -0.36", "5 -0.57", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "58 0.42", "6 -0.57", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 -0.56", "8 -0.65", "9 -0.65" } }, { 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 { 104, 10, -1 } }, { 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 { "12", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 22 23 25 26 27 28 rings", "6 3 13 14 15 16 17 rings", "6 31 32 33 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }