PC-Compounds ::= { { id { id cid 60410630 }, 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 }, element { br, o, o, n, n, n, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 15, 22, 8, 15, 31, 10, 13, 38, 10, 14, 18, 22, 47, 9, 10, 29, 11, 12, 30, 32, 33, 34, 35, 36, 37, 14, 17, 19, 16, 18, 39, 40, 20, 43, 41, 42, 21, 44, 21, 45, 46, 23, 24, 25, 26, 48, 27, 49, 28, 50, 28, 51 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 10, below 29, 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 }, conformers { { x { { -52466, 10, -4 }, { 43903, 10, -4 }, { 7816, 10, -4 }, { 25961, 10, -4 }, { 1771, 10, -4 }, { 359, 10, -4 }, { 14266, 10, -4 }, { 23229, 10, -4 }, { 32195, 10, -4 }, { 8373, 10, -4 }, { 30238, 10, -4 }, { 29325, 10, -4 }, { -11381, 10, -4 }, { -12007, 10, -4 }, { 36184, 10, -4 }, { 36666, 10, -4 }, { -22445, 10, -4 }, { 28121, 10, -4 }, { -24323, 10, -4 }, { -34622, 10, -4 }, { -35567, 10, -4 }, { 5118, 10, -4 }, { -8757, 10, -4 }, { -16996, 10, -4 }, { -13548, 10, -4 }, { -30024, 10, -4 }, { -26577, 10, -4 }, { -34815, 10, -4 }, { 25771, 10, -4 }, { 42704, 10, -4 }, { 20249, 10, -4 }, { 31642, 10, -4 }, { 3761, 10, -3 }, { 20323, 10, -4 }, { 30647, 10, -4 }, { 3627, 10, -3 }, { 19179, 10, -4 }, { 5832, 10, -4 }, { 3362, 10, -3 }, { 47134, 10, -4 }, { 31507, 10, -4 }, { 29028, 10, -4 }, { -21687, 10, -4 }, { -25144, 10, -4 }, { -43515, 10, -4 }, { -45161, 10, -4 }, { 11527, 10, -4 }, { -13428, 10, -4 }, { -7575, 10, -4 }, { -36308, 10, -4 }, { -3018, 10, -3 } }, y { { 10331, 10, -4 }, { 3086, 10, -4 }, { 38171, 10, -4 }, { -443, 10, -4 }, { -24964, 10, -4 }, { -12051, 10, -4 }, { 27277, 10, -4 }, { -14096, 10, -4 }, { -24102, 10, -4 }, { -16824, 10, -4 }, { -38456, 10, -4 }, { -23795, 10, -4 }, { -25476, 10, -4 }, { -17338, 10, -4 }, { 7059, 10, -4 }, { 21098, 10, -4 }, { -32158, 10, -4 }, { 31122, 10, -4 }, { -15649, 10, -4 }, { -30364, 10, -4 }, { -22262, 10, -4 }, { 31181, 10, -4 }, { 26157, 10, -4 }, { 24506, 10, -4 }, { 23094, 10, -4 }, { 1979, 10, -3 }, { 18377, 10, -4 }, { 16725, 10, -4 }, { -14945, 10, -4 }, { -21328, 10, -4 }, { 3703, 10, -4 }, { -38974, 10, -4 }, { -4513, 10, -3 }, { -42414, 10, -4 }, { -13736, 10, -4 }, { -30408, 10, -4 }, { -27161, 10, -4 }, { -29766, 10, -4 }, { 20767, 10, -4 }, { 24353, 10, -4 }, { 3182, 10, -3 }, { 4104, 10, -3 }, { -38441, 10, -4 }, { -9447, 10, -4 }, { -3538, 10, -3 }, { -21095, 10, -4 }, { 20912, 10, -4 }, { 26784, 10, -4 }, { 24519, 10, -4 }, { 18539, 10, -4 }, { 16086, 10, -4 } }, z { { -4137, 10, -4 }, { -13229, 10, -4 }, { 12678, 10, -4 }, { 1089, 10, -4 }, { -10108, 10, -4 }, { 7928, 10, -4 }, { -6759, 10, -4 }, { -276, 10, -3 }, { 5034, 10, -4 }, { -133, 10, -3 }, { -54, 10, -4 }, { 20104, 10, -4 }, { -6259, 10, -4 }, { 5018, 10, -4 }, { -4545, 10, -4 }, { 1277, 10, -4 }, { -11516, 10, -4 }, { -6359, 10, -4 }, { 11568, 10, -4 }, { -487, 10, -3 }, { 6469, 10, -4 }, { 2945, 10, -4 }, { 1239, 10, -4 }, { 12373, 10, -4 }, { -11498, 10, -4 }, { 10771, 10, -4 }, { -13101, 10, -4 }, { -1965, 10, -4 }, { -13417, 10, -4 }, { 3502, 10, -4 }, { 8404, 10, -4 }, { -10901, 10, -4 }, { 4547, 10, -4 }, { 2358, 10, -4 }, { 24215, 10, -4 }, { 25407, 10, -4 }, { 2246, 10, -3 }, { -1803, 10, -3 }, { 11811, 10, -4 }, { 1173, 10, -4 }, { -16752, 10, -4 }, { -1805, 10, -4 }, { -20317, 10, -4 }, { 20433, 10, -4 }, { -8604, 10, -4 }, { 11443, 10, -4 }, { -14165, 10, -4 }, { 22383, 10, -4 }, { -20453, 10, -4 }, { 19551, 10, -4 }, { -23097, 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 "0399CB0600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 469908, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55928, 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 { "10871710 139 18120668077875388612", "1100329 8 18264764368263927363", "11513181 2 17841439128605793030", "11578080 2 17702081733559731002", "12156800 1 15683847979375511248", "13122387 1 18266461996884551880", "13140716 1 18337950078517623314", "13583140 156 17677907733599341651", "14117953 113 17762615088808748221", "17093844 170 17546722016076463296", "17492 54 18334576798550480077", "19591789 44 18194967576164744453", "19930381 70 17546161265277841631", "20764821 26 18338796818171305532", "20775438 99 17764540600268186831", "20905425 154 18124883618773680925", "22113638 7 18193550073690051149", "238 59 17901072284616529365", "25265897 201 16260436365416970582", "3014063 31 17980197809722030741", "3027735 51 18122058977644234881", "3052486 1 18336260245605727168", "338550 245 18118409672792860037", "469060 322 17458909356756879333", "6287921 2 17624987027862992073" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55051, 10, -2 }, { 797, 10, -2 }, { 596, 10, -2 }, { 132, 10, -2 }, { 66, 10, -2 }, { 8, 10, -2 }, { -23, 10, -2 }, { -48, 10, -2 }, { 54, 10, -2 }, { -85, 10, -2 }, { 2, 10, -2 }, { -1, 10, -2 }, { -5, 10, -2 }, { -97, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 115767, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3164, 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, 134, 73, 91, 34, 107, 51, 79, 2, 9, 72, 26, 69, 86, 97, 88, 49, 3, 130, 120, 108, 106, 11, 35, 89, 121, 135, 111, 25, 57, 82, 136, 118, 66, 132, 8, 110, 36, 62, 42, 77, 116, 37, 58, 114, 102, 131, 15, 133, 64, 127, 29, 109, 129, 84, 22, 43, 33, 45, 6, 122, 40, 47, 5, 105, 81, 31, 20, 103, 119, 59, 50, 30, 76, 16, 7, 115, 12, 125, 61, 99, 78, 95, 117, 65, 74, 98, 4, 104, 41, 24, 123, 52, 83, 46, 17, 96, 87, 138, 53, 113, 85, 10, 112, 13, 14, 90, 28, 71, 94, 68, 48, 137, 39, 92, 38, 44, 100, 70, 32, 75, 19, 126, 21, 101, 55, 18, 128, 63, 23, 60, 27, 80, 56, 124, 67, 54, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 -0.11", "10 0.01", "13 -0.15", "14 0.23", "15 0.57", "16 0.06", "17 -0.15", "18 0.3", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.54", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.11", "3 -0.57", "31 0.37", "38 0.27", "4 -0.73", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 0.03", "50 0.15", "51 0.15", "6 -0.57", "7 -0.73", "8 0.48" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 7 donor", "3 5 6 10 cation", "3 9 11 12 hydrophobe", "5 5 6 10 13 14 rings", "6 13 14 17 19 20 21 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 4 } } }