PC-Compounds ::= { { id { id cid 40995862 }, 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 }, element { s, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 9, 10, 16, 25, 30, 26, 31, 10, 11, 16, 8, 10, 24, 29, 9, 12, 14, 17, 32, 33, 15, 19, 14, 15, 20, 34, 35, 18, 23, 24, 21, 22, 36, 37, 38, 39, 40, 41, 26, 42, 25, 43, 28, 44, 45, 27, 27, 46, 29, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 19863, 10, -4 }, { 7774, 10, -4 }, { -28166, 10, -4 }, { -43244, 10, -4 }, { 12819, 10, -4 }, { -3456, 10, -4 }, { 56656, 10, -4 }, { -382, 10, -3 }, { 8076, 10, -4 }, { 844, 10, -3 }, { 26871, 10, -4 }, { -14898, 10, -4 }, { -1838, 10, -4 }, { 9273, 10, -4 }, { -13777, 10, -4 }, { 4229, 10, -4 }, { 36676, 10, -4 }, { -9639, 10, -4 }, { -27976, 10, -4 }, { -856, 10, -4 }, { -20012, 10, -4 }, { -12381, 10, -4 }, { 35223, 10, -4 }, { 47467, 10, -4 }, { -25495, 10, -4 }, { -33127, 10, -4 }, { -35869, 10, -4 }, { 44474, 10, -4 }, { 54916, 10, -4 }, { -41792, 10, -4 }, { -56412, 10, -4 }, { 29708, 10, -4 }, { 27024, 10, -4 }, { 18624, 10, -4 }, { -22318, 10, -4 }, { -34728, 10, -4 }, { -26609, 10, -4 }, { -32732, 10, -4 }, { -10403, 10, -4 }, { 1972, 10, -4 }, { 6606, 10, -4 }, { -17919, 10, -4 }, { -4322, 10, -4 }, { 27036, 10, -4 }, { 49257, 10, -4 }, { -46018, 10, -4 }, { 43552, 10, -4 }, { 624, 10, -2 }, { -42056, 10, -4 }, { -48038, 10, -4 }, { -45697, 10, -4 }, { -63176, 10, -4 }, { -57322, 10, -4 }, { -59661, 10, -4 } }, y { { -16538, 10, -4 }, { 31733, 10, -4 }, { 20633, 10, -4 }, { 13108, 10, -4 }, { 8611, 10, -4 }, { -7344, 10, -4 }, { 4052, 10, -4 }, { -21028, 10, -4 }, { -2783, 10, -3 }, { -3922, 10, -4 }, { 1116, 10, -3 }, { -28401, 10, -4 }, { -48764, 10, -4 }, { -41708, 10, -4 }, { -42218, 10, -4 }, { 20318, 10, -4 }, { 12247, 10, -4 }, { 19116, 10, -4 }, { -21875, 10, -4 }, { -63526, 10, -4 }, { 16653, 10, -4 }, { 20452, 10, -4 }, { 21966, 10, -4 }, { 3608, 10, -4 }, { 19322, 10, -4 }, { 1552, 10, -3 }, { 16855, 10, -4 }, { 2274, 10, -3 }, { 13632, 10, -4 }, { 19363, 10, -4 }, { 12065, 10, -4 }, { 3705, 10, -4 }, { 20688, 10, -4 }, { -4678, 10, -3 }, { -47895, 10, -4 }, { -22612, 10, -4 }, { -11323, 10, -4 }, { -26605, 10, -4 }, { -68436, 10, -4 }, { -65741, 10, -4 }, { -67951, 10, -4 }, { 156, 10, -2 }, { 22367, 10, -4 }, { 29081, 10, -4 }, { -411, 10, -3 }, { 1597, 10, -3 }, { 30246, 10, -4 }, { 13816, 10, -4 }, { 20684, 10, -4 }, { 27271, 10, -4 }, { 9338, 10, -4 }, { 1014, 10, -3 }, { 3533, 10, -4 }, { 21468, 10, -4 } }, z { { 9441, 10, -4 }, { 13078, 10, -4 }, { -26242, 10, -4 }, { 18429, 10, -4 }, { 11096, 10, -4 }, { 3369, 10, -4 }, { -6172, 10, -4 }, { 1115, 10, -4 }, { 3885, 10, -4 }, { 7731, 10, -4 }, { 16015, 10, -4 }, { -3605, 10, -4 }, { -2577, 10, -4 }, { 2105, 10, -4 }, { -5401, 10, -4 }, { 10158, 10, -4 }, { 4697, 10, -4 }, { 5271, 10, -4 }, { -6795, 10, -4 }, { -4563, 10, -4 }, { 14266, 10, -4 }, { -8341, 10, -4 }, { -5139, 10, -4 }, { 3734, 10, -4 }, { -12957, 10, -4 }, { 9649, 10, -4 }, { -3963, 10, -4 }, { -1549, 10, -3 }, { -1555, 10, -3 }, { -30276, 10, -4 }, { 13031, 10, -4 }, { 23531, 10, -4 }, { 21455, 10, -4 }, { 4304, 10, -4 }, { -9036, 10, -4 }, { 1787, 10, -4 }, { -9279, 10, -4 }, { -15453, 10, -4 }, { -2391, 10, -4 }, { -14902, 10, -4 }, { 2125, 10, -4 }, { 24885, 10, -4 }, { -15387, 10, -4 }, { -4909, 10, -4 }, { 11154, 10, -4 }, { -7538, 10, -4 }, { -23256, 10, -4 }, { -23404, 10, -4 }, { -41145, 10, -4 }, { -25981, 10, -4 }, { -28219, 10, -4 }, { 21426, 10, -4 }, { 6222, 10, -4 }, { 8448, 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 "02718C1600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1150708, 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 { 40671, 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 { "10010297 198 17767427694301149833", "10190108 129 18265067997257568499", "10930396 42 15676315448911984728", "11445158 3 18043243540514074102", "11488393 25 18046633299900973347", "11991303 11 18188504565581758462", "12156800 1 17833874742262959151", "12160290 23 18053359257394079018", "12788726 201 18047471416220440490", "13140716 1 18270950254883668426", "13149001 5 18200587137540813048", "13383661 66 17770482446782774063", "13583140 156 17097201727961129827", "13911987 19 18408602539344668388", "14114211 68 18337656530767308159", "14114211 80 18341346555850636211", "14251757 5 18122065561718531318", "14400156 96 18050871939846592657", "14790565 3 18340496624624744401", "14840074 17 17895483625847147245", "14866123 147 18269845357578048858", "15775530 1 17628060515203569016", "19319366 153 18271243807397689471", "19591789 44 18413110545745219002", "19958102 18 18410854387008953998", "20764821 26 18341608170667020030", "20775438 99 17694463303538351892", "21344244 181 18057628523980267862", "26353 1 17397264309917615756", "340366 18 18261676979101372374", "4461854 278 18049474670820315291", "46194498 28 17465920693774462045", "469060 322 17968379052282708415", "57527293 21 17822014156058338001", "59755656 520 18342187656492269012", "6669772 16 18270691857362396430", "6691757 9 18270094891557602370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60926, 10, -2 }, { 925, 10, -2 }, { 681, 10, -2 }, { 191, 10, -2 }, { 535, 10, -2 }, { 1465, 10, -2 }, { 101, 10, -2 }, { -989, 10, -2 }, { 237, 10, -2 }, { -206, 10, -2 }, { 149, 10, -2 }, { -157, 10, -2 }, { -198, 10, -2 }, { -56, 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 { 1317577, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3383, 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, 10, 175, 174, 126, 40, 178, 8, 47, 181, 21, 132, 163, 119, 173, 104, 66, 72, 74, 169, 112, 143, 26, 162, 172, 45, 115, 60, 93, 151, 64, 75, 23, 129, 177, 34, 180, 100, 30, 53, 137, 42, 161, 28, 76, 109, 116, 90, 99, 52, 140, 14, 168, 107, 5, 105, 29, 82, 89, 97, 118, 176, 145, 24, 157, 141, 37, 54, 122, 61, 152, 133, 124, 20, 113, 102, 139, 134, 7, 114, 77, 6, 158, 67, 65, 41, 98, 84, 127, 95, 70, 147, 142, 120, 156, 71, 96, 167, 69, 153, 128, 131, 110, 18, 165, 62, 159, 13, 68, 25, 164, 92, 166, 63, 51, 91, 88, 50, 46, 135, 81, 87, 83, 12, 31, 58, 108, 3, 73, 94, 123, 121, 160, 154, 27, 117, 55, 136, 125, 79, 111, 170, 2, 44, 17, 150, 171, 19, 32, 22, 9, 39, 106, 48, 148, 138, 35, 43, 38, 36, 179, 101, 4, 85, 78, 49, 149, 59, 11, 182, 144, 16, 57, 155, 86, 56, 80, 130, 146, 15, 33, 103 } } } } }, 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 -0.08", "10 0.44", "11 0.44", "12 -0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.54", "17 -0.14", "18 0.09", "19 0.14", "2 -0.57", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 0.08", "26 0.08", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.36", "30 0.28", "31 0.28", "34 0.15", "35 0.15", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.42", "6 -0.57", "7 -0.62", "8 0.23", "9 0.04" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 acceptor", "5 1 6 8 9 10 rings", "6 18 21 22 25 26 27 rings", "6 7 17 23 24 28 29 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }