PC-Compounds ::= { { id { id cid 72678408 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 25, 65, 26, 31, 34, 13, 14, 17, 11, 16, 26, 15, 22, 53, 29, 32, 33, 9, 10, 11, 12, 13, 35, 36, 14, 37, 38, 39, 40, 15, 19, 41, 42, 43, 44, 16, 25, 45, 18, 46, 47, 20, 21, 48, 22, 27, 23, 49, 50, 24, 51, 52, 28, 24, 54, 55, 56, 57, 58, 59, 29, 30, 60, 31, 61, 62, 63, 31, 64, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 5, top 15, bottom 25, below 45, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -47115, 10, -4 }, { -9741, 10, -4 }, { -16896, 10, -4 }, { 31113, 10, -4 }, { -1698, 10, -3 }, { -29376, 10, -4 }, { -34084, 10, -4 }, { 2444, 10, -4 }, { 8363, 10, -4 }, { 13898, 10, -4 }, { -3898, 10, -4 }, { -8516, 10, -4 }, { 20886, 10, -4 }, { 26055, 10, -4 }, { -21911, 10, -4 }, { -27823, 10, -4 }, { 4315, 10, -3 }, { 553, 10, -2 }, { -7982, 10, -4 }, { 58721, 10, -4 }, { 68182, 10, -4 }, { -21162, 10, -4 }, { 73117, 10, -4 }, { 79243, 10, -4 }, { -34374, 10, -4 }, { -18615, 10, -4 }, { 2312, 10, -4 }, { -24477, 10, -4 }, { -32142, 10, -4 }, { -852, 10, -4 }, { -1406, 10, -3 }, { -37835, 10, -4 }, { -44319, 10, -4 }, { -30628, 10, -4 }, { 11034, 10, -4 }, { 832, 10, -4 }, { 10277, 10, -4 }, { 17357, 10, -4 }, { 2901, 10, -4 }, { -5747, 10, -4 }, { 24819, 10, -4 }, { 18274, 10, -4 }, { 33639, 10, -4 }, { 23507, 10, -4 }, { -35305, 10, -4 }, { 45117, 10, -4 }, { 41847, 10, -4 }, { 53934, 10, -4 }, { 52046, 10, -4 }, { 58222, 10, -4 }, { 68855, 10, -4 }, { 6896, 10, -3 }, { -3947, 10, -3 }, { 73324, 10, -4 }, { 7867, 10, -3 }, { 87973, 10, -4 }, { 82563, 10, -4 }, { -28436, 10, -4 }, { -35868, 10, -4 }, { 12705, 10, -4 }, { -34955, 10, -4 }, { -31606, 10, -4 }, { -40425, 10, -4 }, { 7164, 10, -4 }, { -51139, 10, -4 }, { -47327, 10, -4 }, { -38843, 10, -4 }, { -3014, 10, -3 }, { -54064, 10, -4 }, { -4548, 10, -3 }, { -41331, 10, -4 }, { -3104, 10, -3 }, { -34952, 10, -4 }, { -36427, 10, -4 } }, y { { 3935, 10, -4 }, { 3906, 10, -3 }, { -63065, 10, -4 }, { 7926, 10, -4 }, { 18299, 10, -4 }, { -16647, 10, -4 }, { 47545, 10, -4 }, { 1904, 10, -4 }, { 4421, 10, -4 }, { -2415, 10, -4 }, { 15072, 10, -4 }, { -8633, 10, -4 }, { 13251, 10, -4 }, { 6889, 10, -4 }, { -5275, 10, -4 }, { 8345, 10, -4 }, { 16226, 10, -4 }, { 8521, 10, -4 }, { -22748, 10, -4 }, { -3475, 10, -4 }, { 16679, 10, -4 }, { -27453, 10, -4 }, { -6808, 10, -4 }, { 6195, 10, -4 }, { 10081, 10, -4 }, { 30559, 10, -4 }, { -32072, 10, -4 }, { -40904, 10, -4 }, { 33224, 10, -4 }, { -45552, 10, -4 }, { -49893, 10, -4 }, { 51832, 10, -4 }, { 51858, 10, -4 }, { -66884, 10, -4 }, { -517, 10, -3 }, { 8924, 10, -4 }, { -2948, 10, -4 }, { -12515, 10, -4 }, { 23569, 10, -4 }, { 13989, 10, -4 }, { 13497, 10, -4 }, { 23576, 10, -4 }, { 2629, 10, -4 }, { 16758, 10, -4 }, { 9352, 10, -4 }, { 19416, 10, -4 }, { 25458, 10, -4 }, { 5129, 10, -4 }, { -11985, 10, -4 }, { -84, 10, -3 }, { 23903, 10, -4 }, { 22225, 10, -4 }, { -17047, 10, -4 }, { -14429, 10, -4 }, { -10782, 10, -4 }, { 9231, 10, -4 }, { 4829, 10, -4 }, { 5623, 10, -4 }, { 20693, 10, -4 }, { -28978, 10, -4 }, { -43625, 10, -4 }, { 29554, 10, -4 }, { 28215, 10, -4 }, { -52636, 10, -4 }, { 5208, 10, -4 }, { 47415, 10, -4 }, { 62739, 10, -4 }, { 49211, 10, -4 }, { 47274, 10, -4 }, { 62751, 10, -4 }, { 49258, 10, -4 }, { -77681, 10, -4 }, { -65119, 10, -4 }, { -62125, 10, -4 } }, z { { -1847, 10, -3 }, { 4549, 10, -4 }, { 6396, 10, -4 }, { 1548, 10, -4 }, { -3066, 10, -4 }, { -2229, 10, -4 }, { 9018, 10, -4 }, { -3365, 10, -4 }, { 10737, 10, -4 }, { -12864, 10, -4 }, { -9119, 10, -4 }, { -2499, 10, -4 }, { 10625, 10, -4 }, { -12192, 10, -4 }, { -3431, 10, -4 }, { -5086, 10, -4 }, { 1965, 10, -4 }, { -2895, 10, -4 }, { 51, 10, -4 }, { 5885, 10, -4 }, { -2418, 10, -4 }, { -44, 10, -4 }, { 2109, 10, -4 }, { -3123, 10, -4 }, { -18788, 10, -4 }, { 3456, 10, -4 }, { 2628, 10, -4 }, { 1995, 10, -4 }, { 9579, 10, -4 }, { 4704, 10, -4 }, { 4341, 10, -4 }, { -4515, 10, -4 }, { 1862, 10, -3 }, { 5898, 10, -4 }, { 15386, 10, -4 }, { 17329, 10, -4 }, { -23215, 10, -4 }, { -10449, 10, -4 }, { -8088, 10, -4 }, { -19891, 10, -4 }, { 20867, 10, -4 }, { 8009, 10, -4 }, { -18843, 10, -4 }, { -16251, 10, -4 }, { 2829, 10, -4 }, { 12293, 10, -4 }, { -3838, 10, -4 }, { -13238, 10, -4 }, { 4208, 10, -4 }, { 16523, 10, -4 }, { -10612, 10, -4 }, { 7015, 10, -4 }, { -2582, 10, -4 }, { -5768, 10, -4 }, { 10664, 10, -4 }, { 2742, 10, -4 }, { -1348, 10, -3 }, { -26844, 10, -4 }, { -21055, 10, -4 }, { 3144, 10, -4 }, { 1723, 10, -4 }, { 19902, 10, -4 }, { 4549, 10, -4 }, { 665, 10, -3 }, { -27229, 10, -4 }, { -7768, 10, -4 }, { -489, 10, -3 }, { -11857, 10, -4 }, { 16583, 10, -4 }, { 18372, 10, -4 }, { 28836, 10, -4 }, { 7671, 10, -4 }, { -401, 10, -3 }, { 13879, 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 "0454FC0800000002" }, { 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 { 87691, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66148, 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 { "10190108 129 18122373223907476417", "10411042 1 17905610260872317142", "10675989 125 17694791727124139112", "10985338 8 15692649174856699961", "11135609 149 17042868656859807999", "11136131 41 17903075526045683601", "11763715 3 17831039166299939964", "12788726 201 18340474643003163691", "13140716 1 18123474044719341141", "13248334 5 17473266470497267809", "13540713 5 17768231424737859845", "13911987 19 18262780922882314365", "13955234 65 17617956729061813921", "140371 6 18340773757332035813", "14790565 3 18122343480556986992", "15042514 8 18192432093761515718", "15064981 194 18262530311340587188", "15230672 131 18265056826532966718", "15250474 111 18115008793856567866", "15361156 5 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17469040424346788403", "77188 2 17762623193037138144", "7970288 3 17614844445757679602", "9896288 288 18337119990061452355", "9981440 41 18263933150411264457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66217, 10, -2 }, { 13, 10, 0 }, { 932, 10, -2 }, { 123, 10, -2 }, { 3606, 10, -2 }, { 934, 10, -2 }, { 17, 10, -2 }, { -854, 10, -2 }, { 18, 10, -2 }, { -1969, 10, -2 }, { -421, 10, -2 }, { -111, 10, -2 }, { -89, 10, -2 }, { -88, 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 { 1412929, 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 { 3696, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 77, 96, 90, 34, 80, 31, 59, 88, 42, 8, 39, 36, 81, 58, 78, 55, 13, 63, 33, 11, 94, 44, 83, 3, 50, 22, 47, 91, 74, 60, 70, 10, 57, 67, 92, 35, 75, 15, 97, 66, 62, 46, 69, 71, 14, 7, 72, 101, 102, 16, 100, 86, 85, 4, 25, 19, 28, 18, 95, 1, 9, 64, 76, 48, 89, 82, 99, 20, 52, 61, 98, 17, 73, 93, 41, 12, 37, 23, 27, 30, 45, 26, 79, 29, 32, 49, 53, 5, 38, 24, 68, 43, 40, 54, 21, 84, 56, 87, 65, 6, 51 } } } } }, 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 { "31", "1 -0.68", "11 0.3", "12 -0.18", "13 0.27", "14 0.27", "15 -0.33", "16 0.48", "17 0.27", "2 -0.57", "22 -0.15", "25 0.28", "26 0.57", "27 -0.15", "28 -0.15", "29 0.33", "3 -0.36", "30 -0.15", "31 0.08", "32 0.27", "33 0.27", "34 0.28", "4 -0.81", "5 -0.66", "53 0.27", "6 0.03", "60 0.15", "61 0.15", "64 0.15", "65 0.4", "7 -0.81", "8 0.18" } }, { 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 { 96, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 6 donor", "1 7 cation", "5 18 20 21 23 24 rings", "5 6 12 15 19 22 rings", "6 19 22 27 28 30 31 rings", "6 4 8 9 10 13 14 rings", "6 5 8 11 12 15 16 rings" } } }, count { heavy-atom 34, 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 1 } } }