PC-Compounds ::= { { id { id cid 60146258 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 12, 16, 10, 17, 25, 33, 20, 23, 15, 16, 39, 16, 20, 23, 24, 46, 10, 11, 13, 14, 12, 34, 20, 18, 35, 19, 36, 21, 22, 23, 37, 38, 19, 40, 41, 26, 42, 27, 43, 28, 29, 26, 27, 44, 45, 30, 47, 31, 48, 32, 49, 32, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 34, right 12, rtop 1, rbottom 20, parity same, 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 }, conformers { { x { { 10399, 10, -4 }, { 41707, 10, -4 }, { -702, 10, -2 }, { 8499, 10, -4 }, { 1775, 10, -3 }, { -16233, 10, -4 }, { -6107, 10, -4 }, { 14448, 10, -4 }, { 41325, 10, -4 }, { 46628, 10, -4 }, { 30322, 10, -4 }, { 17179, 10, -4 }, { 46556, 10, -4 }, { 57163, 10, -4 }, { -2984, 10, -3 }, { -5701, 10, -4 }, { 36376, 10, -4 }, { 57092, 10, -4 }, { 62396, 10, -4 }, { 6376, 10, -4 }, { -39058, 10, -4 }, { -34185, 10, -4 }, { 21788, 10, -4 }, { 604, 10, -4 }, { -56967, 10, -4 }, { -52622, 10, -4 }, { -47749, 10, -4 }, { -5195, 10, -4 }, { -7243, 10, -4 }, { -18843, 10, -4 }, { -20891, 10, -4 }, { -2669, 10, -3 }, { -79086, 10, -4 }, { 33462, 10, -4 }, { 42544, 10, -4 }, { 61472, 10, -4 }, { 4173, 10, -3 }, { 37471, 10, -4 }, { -14208, 10, -4 }, { 6117, 10, -3 }, { 70615, 10, -4 }, { -35787, 10, -4 }, { -27462, 10, -4 }, { -59237, 10, -4 }, { -51093, 10, -4 }, { 1942, 10, -3 }, { 805, 10, -4 }, { -3482, 10, -4 }, { -23362, 10, -4 }, { -27018, 10, -4 }, { -3732, 10, -3 }, { -89193, 10, -4 }, { -76979, 10, -4 }, { -79102, 10, -4 } }, y { { 9874, 10, -4 }, { -7328, 10, -4 }, { 15203, 10, -4 }, { 27847, 10, -4 }, { -15106, 10, -4 }, { 9086, 10, -4 }, { 19328, 10, -4 }, { -27798, 10, -4 }, { 14232, 10, -4 }, { 1403, 10, -4 }, { 18745, 10, -4 }, { 17326, 10, -4 }, { 22966, 10, -4 }, { -2691, 10, -4 }, { 10626, 10, -4 }, { 13186, 10, -4 }, { -1961, 10, -3 }, { 18871, 10, -4 }, { 6042, 10, -4 }, { 22148, 10, -4 }, { 1252, 10, -4 }, { 21531, 10, -4 }, { -20508, 10, -4 }, { -30706, 10, -4 }, { 13692, 10, -4 }, { 2785, 10, -4 }, { 23064, 10, -4 }, { -38228, 10, -4 }, { -2605, 10, -3 }, { -41092, 10, -4 }, { -28915, 10, -4 }, { -36436, 10, -4 }, { 526, 10, -3 }, { 23678, 10, -4 }, { 33003, 10, -4 }, { -12617, 10, -4 }, { -27867, 10, -4 }, { -20598, 10, -4 }, { 3206, 10, -4 }, { 25673, 10, -4 }, { 2864, 10, -4 }, { -7296, 10, -4 }, { 2932, 10, -3 }, { -4863, 10, -4 }, { 31634, 10, -4 }, { -31639, 10, -4 }, { -41912, 10, -4 }, { -20155, 10, -4 }, { -46941, 10, -4 }, { -25274, 10, -4 }, { -38649, 10, -4 }, { 8035, 10, -4 }, { -4591, 10, -4 }, { 5093, 10, -4 } }, z { { -8802, 10, -4 }, { 9878, 10, -4 }, { 1197, 10, -4 }, { 24669, 10, -4 }, { 1915, 10, -3 }, { -10227, 10, -4 }, { 8811, 10, -4 }, { -373, 10, -4 }, { -729, 10, -4 }, { 632, 10, -4 }, { 7683, 10, -4 }, { 5065, 10, -4 }, { -10263, 10, -4 }, { -7542, 10, -4 }, { -7347, 10, -4 }, { -2614, 10, -4 }, { 4977, 10, -4 }, { -18437, 10, -4 }, { -17077, 10, -4 }, { 14051, 10, -4 }, { -1201, 10, -3 }, { 187, 10, -4 }, { 8895, 10, -4 }, { -33, 10, -4 }, { -1607, 10, -4 }, { -914, 10, -3 }, { 3056, 10, -4 }, { -1025, 10, -3 }, { 10516, 10, -4 }, { -9916, 10, -4 }, { 1085, 10, -3 }, { 633, 10, -4 }, { -388, 10, -3 }, { 16858, 10, -4 }, { -11454, 10, -4 }, { -6528, 10, -4 }, { 9778, 10, -4 }, { -589, 10, -3 }, { -18259, 10, -4 }, { -25858, 10, -4 }, { -23426, 10, -4 }, { -17878, 10, -4 }, { 3623, 10, -4 }, { -13064, 10, -4 }, { 8841, 10, -4 }, { -8379, 10, -4 }, { -18531, 10, -4 }, { 18758, 10, -4 }, { -17875, 10, -4 }, { 19046, 10, -4 }, { 884, 10, -4 }, { -711, 10, -4 }, { 418, 10, -4 }, { -14832, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395C25200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1135956, 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 { 55864, 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 { "1100329 8 18338506457329441226", "11578080 2 17772728693124188954", "11991303 11 18187362177500974599", "12788726 201 17987803994966417792", "1361 2 18113623382760584852", "13692114 37 18199730583907659119", "13782708 43 14332544800874652293", "14114211 68 18187942638004659814", "14747281 78 16736057222083740253", "14790565 3 18339080380760656301", "14840074 17 17967532363498643053", "15297060 5 18201994417987593074", "15968369 153 17984966349055768303", "17138139 8 18272357702844559428", "17852330 162 18119553127248868132", "19319366 153 17894904097014138522", "21304303 94 18341903948628073190", "21344244 181 18059585650409258878", "21792938 131 17701829778114941310", "23516275 137 18193860166530397051", "244849 19 17558824237879356984", "27425 322 16732989764123502872", "4058900 60 18264493880188424537", "4073 2 18198335367665278680", "437795 51 18411427189664792183", "5171179 24 17769933798700545680", "5265222 85 18263935499499925420" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64455, 10, -2 }, { 1492, 10, -2 }, { 49, 10, -1 }, { 153, 10, -2 }, { 97, 10, -1 }, { 554, 10, -2 }, { 27, 10, -2 }, { -1002, 10, -2 }, { -579, 10, -2 }, { 219, 10, -2 }, { 39, 10, -2 }, { -126, 10, -2 }, { -35, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1389316, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3543, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 151, 100, 94, 192, 154, 68, 21, 59, 172, 198, 181, 179, 135, 178, 152, 155, 140, 148, 96, 137, 82, 222, 187, 150, 195, 143, 65, 132, 13, 88, 207, 41, 202, 42, 190, 214, 157, 73, 221, 205, 166, 93, 201, 174, 71, 197, 224, 191, 39, 14, 215, 77, 127, 211, 188, 33, 175, 97, 173, 216, 119, 106, 209, 58, 99, 183, 55, 210, 170, 85, 81, 218, 139, 165, 169, 53, 103, 213, 177, 89, 84, 141, 180, 208, 167, 128, 110, 75, 134, 176, 109, 193, 83, 142, 52, 144, 87, 122, 126, 206, 220, 17, 162, 43, 36, 25, 153, 149, 11, 189, 219, 56, 74, 161, 118, 108, 116, 164, 200, 64, 163, 129, 196, 217, 158, 66, 16, 182, 92, 226, 15, 168, 32, 95, 54, 105, 90, 72, 147, 204, 114, 203, 31, 138, 120, 102, 185, 76, 125, 62, 115, 67, 34, 136, 107, 61, 78, 40, 38, 48, 171, 47, 7, 117, 194, 199, 223, 121, 104, 23, 130, 70, 146, 184, 113, 63, 156, 30, 86, 112, 91, 186, 44, 145, 225, 160, 131, 37, 28, 27, 12, 159, 124, 2, 50, 212, 26, 51, 19, 123, 60, 24, 101, 98, 35, 57, 9, 45, 20, 111, 3, 22, 133, 80, 79, 4, 49, 18, 29, 46, 69, 5, 6, 8, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.24", "10 0.08", "11 -0.18", "12 0.12", "13 -0.15", "14 -0.15", "15 0.1", "16 0.64", "17 0.34", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.77", "21 -0.15", "22 -0.15", "23 0.57", "24 0.12", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "34 0.15", "35 0.15", "36 0.15", "39 0.4", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.55", "7 -0.66", "8 -0.55", "9 0.03" } }, { 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 { 92, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "5 1 7 12 16 20 rings", "6 15 21 22 25 26 27 rings", "6 24 28 29 30 31 32 rings", "6 9 10 13 14 18 19 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }