PC-Compounds ::= { { id { id cid 49792428 }, 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 }, element { o, o, o, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 11, 19, 28, 25, 29, 6, 8, 9, 11, 16, 39, 7, 10, 11, 8, 30, 31, 32, 33, 12, 34, 35, 36, 37, 38, 13, 14, 15, 18, 17, 40, 19, 20, 21, 22, 19, 41, 23, 42, 24, 43, 25, 44, 26, 45, 24, 46, 47, 27, 27, 48, 49, 50, 51, 52, 53, 54, 55 }, order { 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, double, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, below 11, parity any, 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 }, conformers { { x { { -14298, 10, -4 }, { 66744, 10, -4 }, { -75226, 10, -4 }, { 578, 10, -3 }, { -29518, 10, -4 }, { -7036, 10, -4 }, { -8218, 10, -4 }, { 7042, 10, -4 }, { 16129, 10, -4 }, { -5625, 10, -4 }, { -17244, 10, -4 }, { 29355, 10, -4 }, { 32218, 10, -4 }, { 3887, 10, -3 }, { 44913, 10, -4 }, { -4107, 10, -3 }, { 51353, 10, -4 }, { 22762, 10, -4 }, { 54369, 10, -4 }, { 47776, 10, -4 }, { -52595, 10, -4 }, { -40927, 10, -4 }, { 25777, 10, -4 }, { 38261, 10, -4 }, { -63979, 10, -4 }, { -52311, 10, -4 }, { -63836, 10, -4 }, { 77044, 10, -4 }, { -86509, 10, -4 }, { -1194, 10, -3 }, { -13289, 10, -4 }, { 10988, 10, -4 }, { 12409, 10, -4 }, { 13583, 10, -4 }, { 17838, 10, -4 }, { -15386, 10, -4 }, { 1057, 10, -4 }, { -262, 10, -3 }, { -30695, 10, -4 }, { 36752, 10, -4 }, { 58701, 10, -4 }, { 12868, 10, -4 }, { 57397, 10, -4 }, { -52782, 10, -4 }, { -32418, 10, -4 }, { 18375, 10, -4 }, { 40594, 10, -4 }, { -52204, 10, -4 }, { -72317, 10, -4 }, { 79252, 10, -4 }, { 74235, 10, -4 }, { 86059, 10, -4 }, { -84407, 10, -4 }, { -90163, 10, -4 }, { -94547, 10, -4 } }, y { { -3376, 10, -4 }, { -2289, 10, -4 }, { 421, 10, -4 }, { 12237, 10, -4 }, { 8793, 10, -4 }, { 17838, 10, -4 }, { 25592, 10, -4 }, { 24041, 10, -4 }, { 1301, 10, -3 }, { 26597, 10, -4 }, { 6445, 10, -4 }, { 8323, 10, -4 }, { -5297, 10, -4 }, { 18077, 10, -4 }, { -9077, 10, -4 }, { 613, 10, -4 }, { 14359, 10, -4 }, { -15249, 10, -4 }, { 874, 10, -4 }, { -22697, 10, -4 }, { 4588, 10, -4 }, { -1142, 10, -3 }, { -28733, 10, -4 }, { -3245, 10, -3 }, { -3469, 10, -4 }, { -19476, 10, -4 }, { -15502, 10, -4 }, { -4487, 10, -4 }, { -8286, 10, -4 }, { 35858, 10, -4 }, { 2041, 10, -3 }, { 21796, 10, -4 }, { 32792, 10, -4 }, { 6858, 10, -4 }, { 22996, 10, -4 }, { 31008, 10, -4 }, { 35176, 10, -4 }, { 21033, 10, -4 }, { 17481, 10, -4 }, { 28644, 10, -4 }, { 22024, 10, -4 }, { -12966, 10, -4 }, { -25974, 10, -4 }, { 13956, 10, -4 }, { -15189, 10, -4 }, { -36336, 10, -4 }, { -4295, 10, -3 }, { -28847, 10, -4 }, { -22234, 10, -4 }, { 478, 10, -3 }, { -12342, 10, -4 }, { -7653, 10, -4 }, { -17982, 10, -4 }, { -9308, 10, -4 }, { -364, 10, -3 } }, z { { 13688, 10, -4 }, { -10701, 10, -4 }, { -12088, 10, -4 }, { -77, 10, -3 }, { 739, 10, -4 }, { 4174, 10, -4 }, { -9023, 10, -4 }, { -9666, 10, -4 }, { 9193, 10, -4 }, { 1645, 10, -3 }, { 6823, 10, -4 }, { 3962, 10, -4 }, { 2083, 10, -4 }, { 967, 10, -4 }, { -2903, 10, -4 }, { 1015, 10, -4 }, { -3936, 10, -4 }, { 5044, 10, -4 }, { -5863, 10, -4 }, { -4781, 10, -4 }, { -5761, 10, -4 }, { 8071, 10, -4 }, { 3116, 10, -4 }, { -1787, 10, -4 }, { -5484, 10, -4 }, { 835, 10, -3 }, { 1571, 10, -4 }, { -1105, 10, -4 }, { -11379, 10, -4 }, { -8469, 10, -4 }, { -17254, 10, -4 }, { -19631, 10, -4 }, { -5775, 10, -4 }, { 1793, 10, -3 }, { 13425, 10, -4 }, { 18878, 10, -4 }, { 15097, 10, -4 }, { 25402, 10, -4 }, { -4405, 10, -4 }, { 2375, 10, -4 }, { -6254, 10, -4 }, { 8885, 10, -4 }, { -8651, 10, -4 }, { -11281, 10, -4 }, { 13562, 10, -4 }, { 5438, 10, -4 }, { -3298, 10, -4 }, { 13845, 10, -4 }, { 2203, 10, -4 }, { 4286, 10, -4 }, { 598, 10, -3 }, { -6423, 10, -4 }, { -16021, 10, -4 }, { -1104, 10, -4 }, { -17182, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C5AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1232739, 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 { 45698, 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 { "11386260 185 17896304991873542237", "117089 54 17700144205431502926", "11719270 70 18409726266831190786", "11963148 33 18334570265990431170", "12516196 113 18130785672469011657", "12838862 33 18339066177525075290", "13402501 40 18334860536500344955", "13533116 47 18273210915710412809", "1361 2 18409728465327068323", "13631057 29 18341897355521282544", "1454969 45 18334867134450761524", "14840074 17 18060701697650295519", "14849402 71 10447919581897919298", "14931854 50 18334301937517729242", "15082195 135 17894923940285279076", "15183329 4 18333728010197124553", "15348495 7 10951758703582845557", "15537594 2 18131346431704217135", "17134984 74 18259981600237126411", "17492 89 18054512405201389806", "20028762 73 18272656757840350758", "20567600 247 18270959163384291919", "21033650 10 16371288792574639285", "21285901 2 17967807228473406957", "2215653 11 18408316705814109979", "23559900 14 18262794194521175457", "23569917 315 18339648820738089822", "244849 19 18057011706584599609", "25269216 80 16226617411504787147", "255183 451 18127418839559614166", "2838139 119 8718824258719593035", "2871803 45 18261114045794888560", "3004659 81 18187080671826392272", "3711267 37 12830031242624502839", "397830 11 10303518564117721581", "4073 2 18187932828161790027", "439807 62 18335701611324116471", "445580 126 10881396539395338215", "46194498 28 17676486202640717821", "463206 1 18269557311285459843", "465052 167 17775570861667197684", "59682541 35 10591759914100401877", "59755656 215 18408045109088444582", "6081469 158 17749387044740103070" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56924, 10, -2 }, { 2056, 10, -2 }, { 308, 10, -2 }, { 11, 10, -1 }, { 2274, 10, -2 }, { 59, 10, -2 }, { 9, 10, -2 }, { 1019, 10, -2 }, { -73, 10, -1 }, { -241, 10, -2 }, { 19, 10, -2 }, { 77, 10, -2 }, { -31, 10, -2 }, { 34, 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 { 1240398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3125, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 251, 164, 253, 67, 190, 224, 244, 175, 205, 40, 176, 111, 152, 221, 194, 217, 177, 248, 110, 112, 113, 155, 254, 195, 222, 42, 83, 181, 148, 90, 59, 108, 47, 119, 229, 121, 85, 185, 54, 131, 69, 161, 78, 12, 22, 25, 154, 172, 56, 97, 151, 9, 140, 220, 109, 243, 231, 23, 180, 179, 186, 134, 188, 198, 39, 133, 202, 256, 247, 158, 145, 76, 86, 193, 191, 238, 149, 150, 265, 84, 117, 60, 88, 65, 165, 262, 135, 132, 16, 7, 206, 130, 51, 261, 187, 249, 98, 45, 146, 264, 242, 196, 225, 259, 19, 82, 64, 250, 241, 10, 184, 141, 15, 124, 38, 174, 207, 255, 128, 93, 169, 120, 192, 218, 11, 159, 63, 74, 203, 214, 115, 171, 213, 41, 178, 44, 162, 13, 30, 2, 49, 183, 168, 228, 94, 87, 99, 201, 160, 208, 46, 209, 147, 215, 246, 77, 116, 80, 70, 156, 163, 105, 144, 153, 125, 4, 101, 226, 27, 227, 118, 212, 211, 81, 43, 182, 210, 8, 142, 100, 236, 219, 73, 199, 58, 107, 258, 137, 230, 252, 3, 95, 139, 52, 127, 96, 123, 36, 257, 240, 89, 245, 71, 173, 18, 170, 68, 239, 263, 136, 129, 166, 102, 260, 91, 126, 29, 237, 138, 62, 104, 200, 75, 33, 233, 79, 197, 232, 17, 157, 235, 204, 234, 31, 35, 28, 143, 53, 57, 114, 106, 48, 167, 6, 92, 14, 223, 20, 189, 50, 34, 61, 32, 66, 21, 72, 122, 24, 5, 103, 26, 37, 216 } } } } }, 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 -0.57", "11 0.58", "12 -0.14", "14 -0.15", "16 0.12", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.36", "39 0.37", "4 -0.69", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "6 0.26", "8 0.21", "9 0.41" } }, { 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 { 78, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "4 4 6 7 8 rings", "6 12 13 14 15 17 19 rings", "6 13 15 18 20 23 24 rings", "6 16 21 22 25 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }