PC-Compounds ::= { { id { id cid 68627776 }, 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 { o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 15, 23, 19, 8, 9, 12, 10, 11, 13, 14, 16, 43, 13, 20, 14, 19, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 14, 41, 42, 15, 17, 18, 22, 21, 44, 19, 24, 21, 45, 46, 25, 47, 27, 48, 49, 26, 50, 26, 51, 52, 28, 29, 30, 53, 31, 54, 32, 55, 32, 56, 57 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 55, 56, 57 }, conformers { { x { { 36461, 10, -4 }, { -47576, 10, -4 }, { -7374, 10, -4 }, { 17819, 10, -4 }, { -35575, 10, -4 }, { 31372, 10, -4 }, { -32356, 10, -4 }, { 2494, 10, -4 }, { -512, 10, -4 }, { 1168, 10, -3 }, { 8585, 10, -4 }, { -16435, 10, -4 }, { 2957, 10, -3 }, { -28907, 10, -4 }, { 38646, 10, -4 }, { -47148, 10, -4 }, { 50325, 10, -4 }, { -51607, 10, -4 }, { -43718, 10, -4 }, { 42839, 10, -4 }, { 52538, 10, -4 }, { -54364, 10, -4 }, { 45984, 10, -4 }, { -63143, 10, -4 }, { -65893, 10, -4 }, { -70265, 10, -4 }, { 3913, 10, -3 }, { 33345, 10, -4 }, { 38544, 10, -4 }, { 26975, 10, -4 }, { 32174, 10, -4 }, { 26391, 10, -4 }, { 8519, 10, -4 }, { -2586, 10, -4 }, { -7756, 10, -4 }, { 5451, 10, -4 }, { 19392, 10, -4 }, { 5995, 10, -4 }, { 2477, 10, -4 }, { 13649, 10, -4 }, { -12075, 10, -4 }, { -19539, 10, -4 }, { -32339, 10, -4 }, { 57743, 10, -4 }, { 44083, 10, -4 }, { 61558, 10, -4 }, { -51079, 10, -4 }, { 50518, 10, -4 }, { 54064, 10, -4 }, { -66712, 10, -4 }, { -71476, 10, -4 }, { -79243, 10, -4 }, { 33695, 10, -4 }, { 42993, 10, -4 }, { 22454, 10, -4 }, { 3171, 10, -3 }, { 21425, 10, -4 } }, y { { 672, 10, -4 }, { -26553, 10, -4 }, { 5217, 10, -4 }, { 15465, 10, -4 }, { 739, 10, -3 }, { 34696, 10, -4 }, { -15842, 10, -4 }, { 9972, 10, -4 }, { -75, 10, -3 }, { 20543, 10, -4 }, { 9458, 10, -4 }, { -4471, 10, -4 }, { 21588, 10, -4 }, { -4569, 10, -4 }, { 13827, 10, -4 }, { 792, 10, -3 }, { 19911, 10, -4 }, { -3782, 10, -4 }, { -16277, 10, -4 }, { 40265, 10, -4 }, { 33378, 10, -4 }, { 19767, 10, -4 }, { -8649, 10, -4 }, { -3681, 10, -4 }, { 19897, 10, -4 }, { 8206, 10, -4 }, { -21752, 10, -4 }, { -24298, 10, -4 }, { -31388, 10, -4 }, { -36479, 10, -4 }, { -43569, 10, -4 }, { -46115, 10, -4 }, { 1601, 10, -4 }, { 145, 10, -2 }, { -4272, 10, -4 }, { -9437, 10, -4 }, { 23096, 10, -4 }, { 29671, 10, -4 }, { 17433, 10, -4 }, { 4492, 10, -4 }, { -14485, 10, -4 }, { -1218, 10, -4 }, { 1586, 10, -3 }, { 14314, 10, -4 }, { 50788, 10, -4 }, { 38334, 10, -4 }, { 28952, 10, -4 }, { -4979, 10, -4 }, { -9939, 10, -4 }, { -12672, 10, -4 }, { 29128, 10, -4 }, { 8364, 10, -4 }, { -16847, 10, -4 }, { -29514, 10, -4 }, { -38452, 10, -4 }, { -5107, 10, -3 }, { -55597, 10, -4 } }, z { { -10072, 10, -4 }, { -8457, 10, -4 }, { 1277, 10, -3 }, { 404, 10, -3 }, { 9169, 10, -4 }, { 2316, 10, -4 }, { 4921, 10, -4 }, { 22545, 10, -4 }, { 1246, 10, -4 }, { 16374, 10, -4 }, { -5634, 10, -4 }, { 18927, 10, -4 }, { -459, 10, -4 }, { 10435, 10, -4 }, { -7485, 10, -4 }, { 1376, 10, -4 }, { -11952, 10, -4 }, { -4919, 10, -4 }, { -2972, 10, -4 }, { -2186, 10, -4 }, { -9293, 10, -4 }, { -293, 10, -4 }, { -4934, 10, -4 }, { -12803, 10, -4 }, { -8163, 10, -4 }, { -14397, 10, -4 }, { -2384, 10, -4 }, { 10051, 10, -4 }, { -12452, 10, -4 }, { 12419, 10, -4 }, { -10086, 10, -4 }, { 2351, 10, -4 }, { 26329, 10, -4 }, { 31146, 10, -4 }, { -619, 10, -3 }, { 4337, 10, -4 }, { 23751, 10, -4 }, { 14176, 10, -4 }, { -10075, 10, -4 }, { -13958, 10, -4 }, { 19842, 10, -4 }, { 28939, 10, -4 }, { 13686, 10, -4 }, { -17578, 10, -4 }, { 143, 10, -4 }, { -12693, 10, -4 }, { 4503, 10, -4 }, { 4375, 10, -4 }, { -12238, 10, -4 }, { -1774, 10, -3 }, { -9436, 10, -4 }, { -2051, 10, -3 }, { 17957, 10, -4 }, { -22189, 10, -4 }, { 22094, 10, -4 }, { -17927, 10, -4 }, { 4191, 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 "04172D4000000001" }, { 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 { 1137656, 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 { 6096, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10675989 125 18335704918770915496", "10721379 63 18041272167403665322", "10974685 15 17624118804181417690", "11069576 57 18272657805532490950", "11434127 23 17607530429267000298", "11621639 179 17752201683144450821", "11719270 70 18340484560805622528", "12422481 6 7925092307849565598", "14068700 675 17984139258671756490", "14068700 686 18119814861500694363", "14675020 138 18271514416772085472", "15001296 14 18334853888339441439", "15003188 33 18411982434336458953", "15082195 135 18412824659715691474", "15183329 4 18338516344554633349", "15250474 111 18272371962230986083", "15664445 248 18263360309559773202", "15950262 2 15432321449744353852", "16989378 47 17344376405047331358", "17138139 8 17557983128648315430", "20511986 3 18059848497938252244", "21133410 171 17102255002273939442", "21987483 16 9871163070248071197", "22393880 68 18201157775384680969", "23559900 14 18200580428970097819", "3004659 81 18341047393909099794", "3882209 13 17900811653432974346", "4058900 60 18262531415289099860", "4073 2 18261959660336067717", "4098825 35 18410015459937510979", "46194498 28 18261948562119495487", "5951187 136 15430620414803700374", "59682541 52 18339632357446806309" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6219, 10, -1 }, { 1645, 10, -2 }, { 555, 10, -2 }, { 157, 10, -2 }, { 255, 10, -1 }, { 305, 10, -2 }, { 54, 10, -2 }, { -432, 10, -2 }, { -83, 10, -1 }, { -1136, 10, -2 }, { -75, 10, -2 }, { 2, 10, -1 }, { 3, 10, -2 }, { -48, 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 { 1359294, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3342, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 110, 116, 78, 86, 96, 41, 73, 111, 59, 118, 11, 93, 71, 112, 47, 34, 61, 102, 70, 72, 117, 64, 20, 81, 48, 98, 62, 115, 82, 65, 35, 17, 90, 27, 67, 119, 74, 77, 33, 44, 49, 100, 42, 16, 69, 46, 66, 105, 79, 107, 58, 103, 57, 104, 8, 6, 25, 109, 80, 45, 101, 68, 85, 84, 56, 108, 29, 52, 4, 92, 3, 97, 21, 89, 76, 60, 28, 94, 36, 30, 39, 22, 14, 88, 120, 114, 83, 113, 40, 13, 54, 43, 7, 23, 2, 75, 87, 24, 18, 53, 10, 37, 26, 15, 5, 106, 55, 91, 9, 50, 99, 38, 95, 19, 12, 31, 51, 32, 63 } } } } }, 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 { "45", "1 -0.36", "10 0.37", "11 0.37", "12 0.33", "13 0.41", "14 0.44", "15 0.08", "16 0.1", "17 -0.15", "18 0.09", "19 0.69", "2 -0.57", "20 0.16", "21 -0.15", "22 -0.15", "23 0.42", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.84", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.55", "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 -0.62", "7 -0.66", "8 0.27", "9 0.27" } }, { 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 { 72, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 16 18 22 24 25 26 rings", "6 27 28 29 30 31 32 rings", "6 3 4 8 9 10 11 rings", "6 5 7 14 16 18 19 rings", "6 6 13 15 17 20 21 rings" } } }, count { heavy-atom 32, 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 10 } } }