PC-Compounds ::= { { id { id cid 71382552 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13, 13, 14, 16, 16, 17, 17, 17, 18, 18, 19 }, aid2 { 5, 11, 10, 15, 39, 15, 12, 13, 15, 7, 8, 20, 21, 10, 22, 23, 17, 24, 25, 10, 14, 16, 14, 18, 26, 27, 28, 29, 30, 31, 32, 19, 33, 34, 35, 36, 19, 37, 38 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 2184, 10, -3 }, { -34205, 10, -4 }, { 45265, 10, -4 }, { 40904, 10, -4 }, { 28248, 10, -4 }, { -43468, 10, -4 }, { -28572, 10, -4 }, { -46327, 10, -4 }, { -11287, 10, -4 }, { -2545, 10, -3 }, { 12015, 10, -4 }, { 34863, 10, -4 }, { 17666, 10, -4 }, { -122, 10, -3 }, { 38614, 10, -4 }, { -812, 10, -3 }, { -61063, 10, -4 }, { 15182, 10, -4 }, { 5115, 10, -4 }, { -49283, 10, -4 }, { -4678, 10, -3 }, { -25499, 10, -4 }, { -22907, 10, -4 }, { -40406, 10, -4 }, { -4332, 10, -3 }, { 41371, 10, -4 }, { 41161, 10, -4 }, { 27666, 10, -4 }, { 22331, 10, -4 }, { 11924, 10, -4 }, { 10642, 10, -4 }, { -3415, 10, -4 }, { -15786, 10, -4 }, { -67263, 10, -4 }, { -64297, 10, -4 }, { -62886, 10, -4 }, { 25402, 10, -4 }, { 7576, 10, -4 }, { 51878, 10, -4 } }, y { { -25, 10, -4 }, { 17528, 10, -4 }, { -23174, 10, -4 }, { -16627, 10, -4 }, { -6406, 10, -4 }, { -8488, 10, -4 }, { -5439, 10, -4 }, { -23399, 10, -4 }, { 13869, 10, -4 }, { 9306, 10, -4 }, { 894, 10, -3 }, { 4393, 10, -4 }, { -14218, 10, -4 }, { 4675, 10, -4 }, { -15738, 10, -4 }, { 27329, 10, -4 }, { -2652, 10, -3 }, { 224, 10, -2 }, { 31593, 10, -4 }, { -2722, 10, -4 }, { -5243, 10, -4 }, { -8297, 10, -4 }, { -11264, 10, -4 }, { -29193, 10, -4 }, { -2662, 10, -3 }, { -122, 10, -4 }, { 10985, 10, -4 }, { 10574, 10, -4 }, { -20606, 10, -4 }, { -20805, 10, -4 }, { -7775, 10, -4 }, { -5804, 10, -4 }, { 34682, 10, -4 }, { -21115, 10, -4 }, { -23726, 10, -4 }, { -37233, 10, -4 }, { 25922, 10, -4 }, { 42081, 10, -4 }, { -29099, 10, -4 } }, z { { -7531, 10, -4 }, { 3196, 10, -4 }, { 6598, 10, -4 }, { -14614, 10, -4 }, { 3508, 10, -4 }, { 224, 10, -4 }, { -147, 10, -3 }, { -1513, 10, -4 }, { -59, 10, -3 }, { 596, 10, -4 }, { -4649, 10, -4 }, { 12018, 10, -4 }, { 11242, 10, -4 }, { -3539, 10, -4 }, { -2609, 10, -4 }, { 1251, 10, -4 }, { 546, 10, -4 }, { -2808, 10, -4 }, { 145, 10, -4 }, { -7078, 10, -4 }, { 10169, 10, -4 }, { -11592, 10, -4 }, { 5883, 10, -4 }, { 5666, 10, -4 }, { -1155, 10, -3 }, { 19601, 10, -4 }, { 5936, 10, -4 }, { 17477, 10, -4 }, { 18835, 10, -4 }, { 4628, 10, -4 }, { 16625, 10, -4 }, { -5297, 10, -4 }, { 3544, 10, -4 }, { -6678, 10, -4 }, { 10624, 10, -4 }, { -758, 10, -4 }, { -3874, 10, -4 }, { 1525, 10, -4 }, { 2429, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0441361800000001" }, { 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 { 552611, 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 { 40667, 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 { "11806522 49 18334855056106016928", "12107183 9 18341909459366461281", "12363563 72 18409737257029722911", "12403259 118 11815885778383647559", "12403259 327 15338837607527365055", "12553582 1 18262518083241010937", "12596599 1 18129392513626242075", "12623949 98 17632307761033482262", "13140716 1 18343021064921184929", "13533116 47 18195811997754756403", "13955234 65 17908989047720315625", "14178342 30 17916604037573084553", "1420 369 18411983593940698991", "14251731 5 18410013256181477095", "14251740 57 18200315549488841343", "14252887 29 18271806860467171144", "14576447 43 18336270136324267420", "14767858 380 18116169907819806436", "14787075 74 18260548957143276816", "14848178 96 8718556007979237855", "14863182 85 18266460000162596420", "15342816 4 18261106357650636130", "15352361 1 18410009948962012379", "17492 89 18339360876796046831", "18186145 218 11026088893660980204", "19141452 34 18267869385133269473", "193927 3 18336273413664200699", "19784866 34 8646774374274652775", "20281475 54 18408608045603160693", "20291156 8 18409729547536903343", "20388580 30 18261394480962271637", "20600515 1 18057332690559121516", "20645477 70 18263359364608522935", "20681677 274 18267573629463841184", "21279426 13 18334284402136457183", "21452121 99 16227182598297042480", "221490 88 18262805193357147651", "23559900 14 18340477881240258464", "23622692 118 18411980291258151781", "270888 7 9583518715785600907", "312423 11 18338529637462798005", "33824 294 18049441745162510449", "3421961 26 18339922748559416801", "5104073 3 18201434757493291481", "76465 3 18409166623622324155", "7970288 3 18409728439431144555", "88748 71 18335142020662946051", "9709674 26 18262520424283134299" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36753, 10, -2 }, { 1039, 10, -2 }, { 354, 10, -2 }, { 91, 10, -2 }, { 1121, 10, -2 }, { 101, 10, -2 }, { 0, 10, 0 }, { -121, 10, -1 }, { -17, 10, -2 }, { 33, 10, -2 }, { -4, 10, -2 }, { -89, 10, -2 }, { -27, 10, -2 }, { -3, 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 { 751167, 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 { 2131, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 204, 38, 131, 224, 234, 189, 206, 133, 150, 108, 179, 85, 192, 128, 202, 194, 88, 49, 17, 50, 191, 74, 180, 135, 159, 144, 27, 218, 155, 72, 59, 167, 117, 215, 119, 193, 196, 36, 118, 79, 207, 229, 166, 220, 33, 183, 124, 151, 132, 11, 174, 217, 184, 9, 4, 120, 87, 198, 203, 209, 230, 137, 186, 51, 96, 83, 8, 15, 212, 57, 152, 190, 181, 14, 188, 140, 56, 199, 114, 208, 94, 121, 40, 24, 162, 226, 10, 172, 101, 171, 129, 95, 213, 43, 182, 227, 6, 165, 102, 168, 13, 111, 30, 139, 45, 205, 223, 232, 26, 143, 106, 2, 52, 221, 75, 161, 65, 23, 176, 98, 80, 20, 169, 219, 142, 77, 99, 104, 93, 122, 210, 31, 123, 201, 145, 37, 58, 22, 29, 138, 5, 35, 216, 125, 163, 178, 53, 225, 18, 78, 231, 39, 82, 147, 112, 136, 47, 126, 197, 185, 12, 157, 81, 158, 7, 214, 41, 21, 195, 70, 67, 177, 16, 28, 173, 86, 110, 105, 61, 160, 222, 146, 170, 68, 64, 109, 200, 46, 25, 175, 130, 116, 153, 92, 42, 55, 164, 187, 141, 233, 3, 156, 148, 48, 100, 228, 134, 113, 19, 44, 90, 211, 34, 115, 91, 76, 69, 71, 154, 103, 73, 54, 62, 60, 66, 63, 32, 84, 97, 89, 149, 127, 107 } } } } }, 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 { "19", "1 -0.36", "10 0.42", "11 0.08", "14 -0.15", "15 0.66", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "3 -0.65", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.5", "4 -0.57", "5 0.34", "7 0.06", "9 0.09" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 15 anion", "3 5 12 13 hydrophobe", "6 9 11 14 16 18 19 rings" } } }, count { heavy-atom 19, 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 2 } } }