PC-Compounds ::= { { id { id cid 44143120 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 3, 5, 7, 4, 8, 41, 4, 6, 30, 31, 32, 8, 33, 34, 10, 35, 36, 9, 37, 38, 39, 40, 11, 42, 43, 12, 13, 14, 16, 15, 18, 17, 44, 20, 22, 19, 21, 23, 45, 19, 46, 25, 47, 48, 24, 27, 26, 49, 28, 50, 24, 51, 52, 26, 53, 54, 29, 55, 29, 56, 57 }, order { 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, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 6, below 30, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 94, 10, -4 }, { -24539, 10, -4 }, { -12883, 10, -4 }, { -23356, 10, -4 }, { -738, 10, -4 }, { -17874, 10, -4 }, { 10891, 10, -4 }, { -11504, 10, -4 }, { 24452, 10, -4 }, { -31048, 10, -4 }, { 35727, 10, -4 }, { -32027, 10, -4 }, { -4245, 10, -3 }, { 38573, 10, -4 }, { -44751, 10, -4 }, { 43344, 10, -4 }, { -54962, 10, -4 }, { -20658, 10, -4 }, { -5612, 10, -3 }, { 49297, 10, -4 }, { -45731, 10, -4 }, { 31011, 10, -4 }, { 53889, 10, -4 }, { 56859, 10, -4 }, { -21817, 10, -4 }, { -34329, 10, -4 }, { 52144, 10, -4 }, { 33981, 10, -4 }, { 44526, 10, -4 }, { -11633, 10, -4 }, { -33215, 10, -4 }, { -20409, 10, -4 }, { -2824, 10, -4 }, { 8728, 10, -4 }, { -10619, 10, -4 }, { -18886, 10, -4 }, { 9289, 10, -4 }, { 10878, 10, -4 }, { -8475, 10, -4 }, { -12457, 10, -4 }, { -31195, 10, -4 }, { 24681, 10, -4 }, { 26264, 10, -4 }, { -41779, 10, -4 }, { 41172, 10, -4 }, { -63835, 10, -4 }, { -1062, 10, -3 }, { -66001, 10, -4 }, { -55408, 10, -4 }, { 22773, 10, -4 }, { 59811, 10, -4 }, { 65146, 10, -4 }, { -12941, 10, -4 }, { -35223, 10, -4 }, { 60341, 10, -4 }, { 28077, 10, -4 }, { 46836, 10, -4 } }, y { { 20623, 10, -4 }, { 35681, 10, -4 }, { 13628, 10, -4 }, { 22056, 10, -4 }, { 34361, 10, -4 }, { 9875, 10, -4 }, { 13224, 10, -4 }, { 42324, 10, -4 }, { 17033, 10, -4 }, { 2704, 10, -4 }, { 9615, 10, -4 }, { -10761, 10, -4 }, { 9967, 10, -4 }, { -3829, 10, -4 }, { -16947, 10, -4 }, { 16653, 10, -4 }, { 3885, 10, -4 }, { -18224, 10, -4 }, { -9484, 10, -4 }, { -10224, 10, -4 }, { -30413, 10, -4 }, { -11067, 10, -4 }, { 10364, 10, -4 }, { -2986, 10, -4 }, { -31593, 10, -4 }, { -37675, 10, -4 }, { -23668, 10, -4 }, { -24418, 10, -4 }, { -30705, 10, -4 }, { 4533, 10, -4 }, { 17335, 10, -4 }, { 22665, 10, -4 }, { 34492, 10, -4 }, { 39672, 10, -4 }, { 3676, 10, -4 }, { 18848, 10, -4 }, { 2479, 10, -4 }, { 14821, 10, -4 }, { 43939, 10, -4 }, { 52222, 10, -4 }, { 40941, 10, -4 }, { 15273, 10, -4 }, { 27798, 10, -4 }, { 20389, 10, -4 }, { 27048, 10, -4 }, { 9544, 10, -4 }, { -14106, 10, -4 }, { -14033, 10, -4 }, { -35372, 10, -4 }, { -6669, 10, -4 }, { 15844, 10, -4 }, { -77, 10, -2 }, { -3727, 10, -3 }, { -48086, 10, -4 }, { -28784, 10, -4 }, { -29899, 10, -4 }, { -41097, 10, -4 } }, z { { 6526, 10, -4 }, { 8476, 10, -4 }, { 617, 10, -3 }, { 13728, 10, -4 }, { 1461, 10, -4 }, { -788, 10, -3 }, { 82, 10, -4 }, { 8874, 10, -4 }, { 6029, 10, -4 }, { -7268, 10, -4 }, { -697, 10, -4 }, { -3402, 10, -4 }, { -10716, 10, -4 }, { 2199, 10, -4 }, { -3027, 10, -4 }, { -1003, 10, -3 }, { -10348, 10, -4 }, { 102, 10, -4 }, { -653, 10, -3 }, { -4463, 10, -4 }, { 839, 10, -4 }, { 11562, 10, -4 }, { -16581, 10, -4 }, { -13827, 10, -4 }, { 392, 10, -3 }, { 4288, 10, -4 }, { -1567, 10, -4 }, { 14317, 10, -4 }, { 7765, 10, -4 }, { 12165, 10, -4 }, { 13901, 10, -4 }, { 24306, 10, -4 }, { -9314, 10, -4 }, { 2895, 10, -4 }, { -13281, 10, -4 }, { -14123, 10, -4 }, { 1493, 10, -4 }, { -10787, 10, -4 }, { 19299, 10, -4 }, { 4276, 10, -4 }, { 14129, 10, -4 }, { 16859, 10, -4 }, { 4994, 10, -4 }, { -13727, 10, -4 }, { -12348, 10, -4 }, { -13034, 10, -4 }, { -179, 10, -4 }, { -6314, 10, -4 }, { 1197, 10, -4 }, { 17099, 10, -4 }, { -23852, 10, -4 }, { -19069, 10, -4 }, { 6564, 10, -4 }, { 7251, 10, -4 }, { -6567, 10, -4 }, { 21603, 10, -4 }, { 992, 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 "02A1921000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 870722, 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 { 40653, 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 { "10190206 1 18194146173272124116", "10622 236 17972869264323418586", "10928967 22 18201434830703570094", "11186622 123 18408601491831142178", "117089 54 18057619668069674606", "12218070 45 17758366632088819338", "12788726 201 18271525299580779521", "13631057 29 18339366365874871604", "13726171 33 17916327008046684024", "14251757 5 18408322190002128243", "14363568 33 17760662746725639235", "14790565 3 18122060902133052945", "14866123 147 18270965614393450977", "14904385 45 18410865390229954049", "14910302 57 18187912993596713197", "14931854 50 18334012796177318070", "15001296 14 18335419071506583944", "15250474 111 18336829676516923098", "15351339 4 18188198905375361355", "16628084 112 18118122468540318209", "17909252 39 18342459257798083018", "18393751 57 9079119994901616245", "19958102 18 18262504910798263381", "20775530 9 18337950224504228615", "21703447 108 17478596263309268231", "23559900 14 18267859656874114377", "25222932 49 18126844039258088718", "3004659 81 18187639189864141834", "3027735 51 18057884645764848043", "354706 132 17095244748042062230", "3729539 64 18335691712115465871", "463206 1 18121220045782693330", "474144 1 17533193315770624211", "508706 21 18057334885529620062", "5309563 4 18197784507786001255", "5776283 40 17542518575124099404", "5912855 24 18340502109414506680", "613672 6 18197477701149870033", "6823239 73 18268140027880238984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58684, 10, -2 }, { 1411, 10, -2 }, { 503, 10, -2 }, { 126, 10, -2 }, { 594, 10, -2 }, { 63, 10, -2 }, { -6, 10, -2 }, { -829, 10, -2 }, { -506, 10, -2 }, { -256, 10, -2 }, { 203, 10, -2 }, { 73, 10, -2 }, { 3, 10, -1 }, { -141, 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 { 1293103, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 312, 10, 0 } } } } }, 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, 112, 24, 158, 167, 111, 82, 121, 93, 101, 130, 32, 58, 172, 156, 122, 173, 105, 143, 114, 153, 8, 161, 140, 132, 77, 174, 5, 170, 164, 163, 85, 88, 76, 62, 151, 43, 52, 171, 168, 56, 74, 29, 116, 144, 179, 154, 10, 102, 53, 97, 159, 141, 129, 73, 17, 139, 134, 46, 44, 55, 120, 90, 72, 59, 54, 48, 155, 51, 30, 169, 177, 12, 81, 92, 145, 175, 19, 124, 61, 95, 100, 45, 91, 65, 67, 64, 103, 68, 142, 118, 42, 63, 106, 84, 89, 27, 146, 49, 71, 9, 26, 75, 69, 23, 126, 70, 138, 125, 104, 41, 18, 86, 178, 79, 39, 123, 98, 149, 47, 20, 131, 28, 15, 21, 109, 157, 14, 160, 11, 99, 50, 31, 110, 3, 78, 115, 166, 128, 96, 135, 36, 162, 16, 4, 38, 25, 40, 150, 37, 6, 127, 94, 80, 108, 119, 148, 57, 133, 66, 152, 60, 136, 2, 33, 7, 176, 113, 165, 107, 22, 13, 147, 34, 87, 35, 137, 117, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.81", "10 -0.14", "11 -0.14", "13 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.9", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.27", "4 0.27", "41 0.36", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.14", "7 0.27", "8 0.27", "9 0.14" } }, { 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 { 62, 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 { "8", "1 1 cation", "1 2 cation", "1 2 donor", "6 1 2 3 4 5 8 rings", "6 10 12 13 15 17 19 rings", "6 11 14 16 20 23 24 rings", "6 12 15 18 21 25 26 rings", "6 14 20 22 27 28 29 rings" } } }, count { heavy-atom 29, 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 } } }