PC-Compounds ::= { { id { id cid 5281769 }, 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 }, element { o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35 }, aid2 { 13, 20, 15, 21, 17, 45, 18, 46, 19, 47, 19, 20, 21, 32, 58, 34, 59, 36, 60, 37, 61, 14, 16, 19, 15, 38, 39, 17, 40, 18, 41, 42, 18, 43, 44, 22, 23, 24, 48, 25, 49, 26, 50, 27, 51, 28, 29, 30, 31, 32, 52, 33, 53, 34, 54, 35, 55, 36, 36, 56, 37, 37, 57 }, order { single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 16, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 17, bottom 14, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 18, bottom 15, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 17, bottom 16, below 44, parity counterclockwise, type tetrahedral }, planar { left 22, ltop 20, lbottom 48, right 24, rtop 50, rbottom 26, parity opposite, type planar }, planar { left 23, ltop 21, lbottom 49, right 25, rtop 51, rbottom 27, 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, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 26737, 10, -4 }, { 25347, 10, -4 }, { 4514, 10, -3 }, { 5659, 10, -3 }, { 4229, 10, -3 }, { 47749, 10, -4 }, { 20408, 10, -4 }, { 19216, 10, -4 }, { -40095, 10, -4 }, { -54831, 10, -4 }, { -58836, 10, -4 }, { -60559, 10, -4 }, { 40278, 10, -4 }, { 41203, 10, -4 }, { 3892, 10, -3 }, { 49192, 10, -4 }, { 48191, 10, -4 }, { 46829, 10, -4 }, { 43898, 10, -4 }, { 17886, 10, -4 }, { 16593, 10, -4 }, { 4462, 10, -4 }, { 3171, 10, -4 }, { -6103, 10, -4 }, { -7723, 10, -4 }, { -19907, 10, -4 }, { -21574, 10, -4 }, { -23568, 10, -4 }, { -29312, 10, -4 }, { -31807, 10, -4 }, { -24453, 10, -4 }, { -36636, 10, -4 }, { -42378, 10, -4 }, { -44918, 10, -4 }, { -37564, 10, -4 }, { -46041, 10, -4 }, { -47797, 10, -4 }, { 34727, 10, -4 }, { 51399, 10, -4 }, { 41156, 10, -4 }, { 5978, 10, -3 }, { 47454, 10, -4 }, { 58625, 10, -4 }, { 36994, 10, -4 }, { 46094, 10, -4 }, { 55562, 10, -4 }, { 44592, 10, -4 }, { 3818, 10, -4 }, { 282, 10, -3 }, { -481, 10, -3 }, { -6653, 10, -4 }, { -16535, 10, -4 }, { -26633, 10, -4 }, { -29597, 10, -4 }, { -16839, 10, -4 }, { -49608, 10, -4 }, { -39678, 10, -4 }, { -3236, 10, -3 }, { -50978, 10, -4 }, { -63917, 10, -4 }, { -60641, 10, -4 } }, y { { -11364, 10, -4 }, { 16471, 10, -4 }, { 30641, 10, -4 }, { 9811, 10, -4 }, { -33074, 10, -4 }, { -24902, 10, -4 }, { -15915, 10, -4 }, { 23662, 10, -4 }, { -10396, 10, -4 }, { 8434, 10, -4 }, { -24235, 10, -4 }, { 21247, 10, -4 }, { -9862, 10, -4 }, { 1077, 10, -4 }, { 15132, 10, -4 }, { -6799, 10, -4 }, { 17873, 10, -4 }, { 7233, 10, -4 }, { -2316, 10, -3 }, { -14394, 10, -4 }, { 20837, 10, -4 }, { -1553, 10, -3 }, { 21601, 10, -4 }, { -18462, 10, -4 }, { 19668, 10, -4 }, { -19962, 10, -4 }, { 20069, 10, -4 }, { -14421, 10, -4 }, { -26921, 10, -4 }, { 14004, 10, -4 }, { 26512, 10, -4 }, { -15837, 10, -4 }, { -28339, 10, -4 }, { 1438, 10, -3 }, { 26891, 10, -4 }, { -22796, 10, -4 }, { 20824, 10, -4 }, { -194, 10, -4 }, { 925, 10, -4 }, { 22641, 10, -4 }, { -7905, 10, -4 }, { -14041, 10, -4 }, { 18299, 10, -4 }, { 792, 10, -3 }, { 37242, 10, -4 }, { 3003, 10, -4 }, { -41858, 10, -4 }, { -14101, 10, -4 }, { 23164, 10, -4 }, { -20029, 10, -4 }, { 17612, 10, -4 }, { -8759, 10, -4 }, { -31307, 10, -4 }, { 8948, 10, -4 }, { 31525, 10, -4 }, { -33777, 10, -4 }, { 31971, 10, -4 }, { -5892, 10, -4 }, { 4394, 10, -4 }, { -29309, 10, -4 }, { 26089, 10, -4 } }, z { { 4211, 10, -4 }, { -736, 10, -4 }, { 12503, 10, -4 }, { 2791, 10, -3 }, { 325, 10, -3 }, { -17317, 10, -4 }, { -17537, 10, -4 }, { -21818, 10, -4 }, { 2661, 10, -3 }, { -16334, 10, -4 }, { 11463, 10, -4 }, { 765, 10, -3 }, { 1, 10, -2 }, { -10641, 10, -4 }, { -4969, 10, -4 }, { 12154, 10, -4 }, { 6903, 10, -4 }, { 17816, 10, -4 }, { -5851, 10, -4 }, { -569, 10, -3 }, { -10235, 10, -4 }, { 452, 10, -4 }, { -4034, 10, -4 }, { -7262, 10, -4 }, { -11604, 10, -4 }, { -2326, 10, -4 }, { -6591, 10, -4 }, { 994, 10, -3 }, { -9921, 10, -4 }, { -13876, 10, -4 }, { 5441, 10, -4 }, { 14611, 10, -4 }, { -5249, 10, -4 }, { -9129, 10, -4 }, { 10186, 10, -4 }, { 7016, 10, -4 }, { 2903, 10, -4 }, { -19313, 10, -4 }, { -14774, 10, -4 }, { -12661, 10, -4 }, { 9437, 10, -4 }, { 20224, 10, -4 }, { 3531, 10, -4 }, { 22614, 10, -4 }, { 5427, 10, -4 }, { 34777, 10, -4 }, { -457, 10, -4 }, { 11174, 10, -4 }, { 6685, 10, -4 }, { -17946, 10, -4 }, { -22231, 10, -4 }, { 15982, 10, -4 }, { -19502, 10, -4 }, { -23252, 10, -4 }, { 11344, 10, -4 }, { -1127, 10, -3 }, { 19558, 10, -4 }, { 30414, 10, -4 }, { -24298, 10, -4 }, { 4902, 10, -4 }, { 16085, 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 "005097E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1049235, 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 { 81275, 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 { "11135609 12 18186801426570814789", "11479125 193 15622808570143323360", "11513181 2 18271533073688273206", "11578080 2 17917416653722260858", "12422481 6 18264791938191692385", "12633046 712 16774079578695014355", "13140716 1 18337675221779177292", "14040221 97 18043807799921026109", "15001296 14 18334573542559373537", "15484559 13 17398077497355458421", "15968369 153 18343864437884620045", "17844677 252 18409454686620684583", "19301679 30 18191034593751470835", "20764821 26 18334870415151557053", "21033648 144 18337099077707621060", "21033648 29 18201990024024909858", "23559900 14 18340208479912313926", "23572383 38 18336255791075690781", "24941158 1 16845029904794286862", "3052486 1 18186806885268214500", "3383291 50 18408319991622899459", "338550 245 18261120707115403285", "460360 51 18261966210018659271", "5081480 168 16986344636727914468", "508706 21 18040442109281659971", "5104073 3 18409161108662809490", "563151 74 17416659433555472746", "56638632 10 16912543444840000152", "57527585 103 17386863870875460443", "653340 110 18341613745460457409" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69101, 10, -2 }, { 1424, 10, -2 }, { 435, 10, -2 }, { 186, 10, -2 }, { 57, 10, -2 }, { 34, 10, -2 }, { -57, 10, -2 }, { 42, 10, -2 }, { -455, 10, -2 }, { -186, 10, -2 }, { 27, 10, -2 }, { 64, 10, -2 }, { -19, 10, -2 }, { 177, 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 { 1493406, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3742, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 178, 116, 162, 82, 157, 103, 165, 172, 93, 201, 50, 28, 138, 196, 35, 84, 59, 173, 183, 198, 164, 154, 98, 187, 34, 127, 156, 125, 11, 189, 4, 108, 104, 29, 203, 176, 63, 49, 67, 91, 95, 65, 48, 188, 16, 118, 31, 199, 115, 161, 205, 155, 111, 131, 160, 109, 42, 214, 6, 148, 46, 126, 197, 30, 78, 206, 152, 23, 10, 207, 135, 153, 76, 57, 140, 209, 144, 97, 195, 92, 120, 89, 159, 130, 77, 158, 32, 202, 193, 146, 74, 45, 73, 33, 86, 184, 151, 190, 117, 133, 15, 141, 113, 215, 121, 128, 19, 2, 169, 54, 51, 168, 75, 150, 96, 37, 174, 186, 147, 26, 102, 22, 210, 105, 43, 80, 114, 170, 18, 194, 145, 204, 55, 112, 8, 85, 142, 38, 191, 44, 66, 53, 208, 61, 132, 107, 3, 71, 79, 192, 14, 149, 129, 124, 166, 47, 87, 181, 179, 21, 212, 123, 52, 137, 177, 70, 20, 69, 56, 167, 25, 106, 143, 7, 17, 175, 136, 185, 40, 182, 101, 62, 72, 88, 110, 180, 122, 211, 163, 5, 58, 27, 64, 83, 41, 134, 9, 81, 139, 100, 200, 171, 90, 13, 99, 12, 60, 94, 24, 119, 213, 39, 68, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.43", "10 -0.53", "11 -0.53", "12 -0.53", "13 0.34", "15 0.28", "17 0.28", "18 0.28", "19 0.66", "2 -0.43", "20 0.71", "21 0.71", "22 -0.14", "23 -0.14", "24 -0.18", "25 -0.18", "26 0.03", "27 0.03", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 0.08", "35 -0.15", "36 0.08", "37 0.08", "4 -0.68", "45 0.4", "46 0.4", "47 0.5", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.45", "59 0.45", "6 -0.57", "60 0.45", "61 0.45", "7 -0.57", "8 -0.57", "9 -0.53" } }, { 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 { 102, 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 { "16", "1 10 donor", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 5 6 19 anion", "6 13 14 15 16 17 18 rings", "6 26 28 29 32 33 36 rings", "6 27 30 31 34 35 37 rings" } } }, count { heavy-atom 37, 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 51 } } }