PC-Compounds ::= { { id { id cid 51752497 }, 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 }, element { f, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33 }, aid2 { 34, 14, 21, 31, 19, 7, 14, 46, 13, 16, 19, 8, 9, 35, 10, 36, 37, 11, 38, 39, 12, 40, 41, 12, 42, 43, 44, 45, 14, 15, 47, 17, 18, 21, 48, 49, 20, 24, 22, 50, 25, 23, 51, 26, 23, 52, 27, 53, 54, 55, 28, 29, 30, 56, 57, 58, 59, 32, 60, 33, 61, 31, 62, 63, 34, 64, 34, 65 }, order { single, double, 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, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 15, bottom 14, below 47, parity counterclockwise, 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 }, conformers { { x { { 46909, 10, -4 }, { 6426, 10, -4 }, { -40701, 10, -4 }, { -5042, 10, -4 }, { 19133, 10, -4 }, { -7445, 10, -4 }, { 30327, 10, -4 }, { 27973, 10, -4 }, { 43425, 10, -4 }, { 28929, 10, -4 }, { 44356, 10, -4 }, { 42091, 10, -4 }, { -1988, 10, -4 }, { 8035, 10, -4 }, { -12761, 10, -4 }, { -19957, 10, -4 }, { -19124, 10, -4 }, { -16315, 10, -4 }, { -1087, 10, -4 }, { -29043, 10, -4 }, { -3199, 10, -3 }, { -26233, 10, -4 }, { -32596, 10, -4 }, { -15492, 10, -4 }, { 11524, 10, -4 }, { -36326, 10, -4 }, { -43196, 10, -4 }, { 23685, 10, -4 }, { 11319, 10, -4 }, { -48479, 10, -4 }, { -50705, 10, -4 }, { 3564, 10, -3 }, { 23274, 10, -4 }, { 35434, 10, -4 }, { 31079, 10, -4 }, { 35494, 10, -4 }, { 18174, 10, -4 }, { 44564, 10, -4 }, { 51843, 10, -4 }, { 20542, 10, -4 }, { 28009, 10, -4 }, { 54236, 10, -4 }, { 37021, 10, -4 }, { 42148, 10, -4 }, { 50384, 10, -4 }, { 19188, 10, -4 }, { 3601, 10, -4 }, { -20125, 10, -4 }, { 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}, { -36942, 10, -4 }, { -34753, 10, -4 }, { -4049, 10, -4 }, { -17907, 10, -4 }, { -37195, 10, -4 }, { -5092, 10, -3 }, { -20444, 10, -4 }, { -18105, 10, -4 }, { -42019, 10, -4 }, { -4148, 10, -3 }, { -10802, 10, -4 }, { 3453, 10, -4 }, { 16602, 10, -4 }, { -364, 10, -4 }, { -21767, 10, -4 }, { -15397, 10, -4 }, { -37217, 10, -4 }, { 4267, 10, -4 }, { 13231, 10, -4 }, { 2214, 10, -4 }, { 33451, 10, -4 }, { -44731, 10, -4 }, { -3175, 10, -3 }, { -41547, 10, -4 }, { 2021, 10, -3 }, { 30807, 10, -4 }, { 26738, 10, -4 }, { 11, 10, -3 }, { 22191, 10, -4 }, { 32717, 10, -4 } }, z { { 18969, 10, -4 }, { -24268, 10, -4 }, { -6583, 10, -4 }, { -15173, 10, -4 }, { -5248, 10, -4 }, { -9759, 10, -4 }, { -11769, 10, -4 }, { -13171, 10, -4 }, { -4368, 10, -4 }, { 205, 10, -4 }, { 8994, 10, -4 }, { 7326, 10, -4 }, { -2813, 10, -4 }, { -12099, 10, -4 }, { 1737, 10, -4 }, { -17045, 10, -4 }, { 14035, 10, -4 }, { -6561, 10, -4 }, { -9546, 10, -4 }, { 18036, 10, -4 }, { -8612, 10, -4 }, { -2559, 10, -4 }, { 974, 10, -3 }, { 23082, 10, -4 }, { -2052, 10, -4 }, { -2214, 10, -4 }, { 14021, 10, -4 }, { -8448, 10, -4 }, { 11444, 10, -4 }, { 416, 10, -3 }, { 1198, 10, -4 }, { -1349, 10, -4 }, { 18545, 10, -4 }, { 12148, 10, -4 }, { -21845, 10, -4 }, { -20003, 10, -4 }, { -17687, 10, -4 }, { -2654, 10, -4 }, { -10688, 10, -4 }, { 6637, 10, -4 }, { -1465, 10, -4 }, { 13416, 10, -4 }, { 16056, 10, -4 }, { 17149, 10, -4 }, { 1587, 10, -4 }, { 4894, 10, -4 }, { 5987, 10, -4 }, { -25321, 10, -4 }, { -2194, 10, -3 }, { -16231, 10, -4 }, { 27622, 10, -4 }, { -9109, 10, -4 }, { 31619, 10, -4 }, { 17921, 10, -4 }, { 27123, 10, -4 }, { -2119, 10, -4 }, { 20271, 10, -4 }, { 19716, 10, -4 }, { 5391, 10, -4 }, { -18966, 10, -4 }, { 16518, 10, -4 }, { 10166, 10, -4 }, { 3736, 10, -4 }, { -6331, 10, -4 }, { 2905, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0315AE3100000001" }, { 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 { 79744, 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 { 40598, 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 18337674088198006799", "11456790 92 18047765806200941857", "11578080 2 18338813294008737945", "12035758 1 18265062349095323635", "12160290 23 17114415553504757588", "12422481 6 18268688646182116376", "12608794 3 18053118232783457097", "12788726 201 17764317145661720734", "13140716 1 18409167705532219678", "13583140 156 18200599206002450639", "14725015 67 18046621205668771069", "15439362 3 18339350869116766821", "15840311 113 16126685883178870697", "17980427 23 17345200999585825705", "19301679 30 17972045996729403411", "19611394 137 18194671580953795538", "20600515 1 18194979443269887236", "20642791 105 17467347825259325212", "20764821 26 18333731338327241478", "20775438 99 18193527113481280799", "21033648 29 17770491246807039120", "21703447 108 18266742561687379483", "22223350 30 18262248733336668267", "23559900 14 18261115162391414190", "3178227 256 18048050584239702137", "3380486 145 18117865251159347203", "3383291 50 17539970576690739779", "3493558 16 16555372237573807049", "404807 14 17625266308186021311", "45266715 3 18188468251986731519", "460360 51 18409737282625277961", "563151 74 17989198295821640760", "6004065 56 18127400164888005167" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66486, 10, -2 }, { 935, 10, -2 }, { 574, 10, -2 }, { 188, 10, -2 }, { 71, 10, -2 }, { 142, 10, -2 }, { 33, 10, -2 }, { 285, 10, -2 }, { 236, 10, -2 }, { -376, 10, -2 }, { 125, 10, -2 }, { -17, 10, -2 }, { -37, 10, -2 }, { 265, 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 { 1432878, 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 { 3669, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 128, 87, 155, 97, 167, 96, 58, 95, 49, 11, 197, 62, 148, 92, 143, 48, 175, 40, 78, 117, 121, 44, 108, 43, 57, 36, 182, 151, 160, 13, 42, 162, 159, 161, 4, 168, 105, 177, 172, 102, 61, 150, 82, 69, 127, 28, 77, 132, 124, 154, 2, 39, 5, 157, 34, 164, 135, 74, 153, 193, 25, 169, 192, 152, 183, 196, 104, 21, 195, 142, 165, 9, 180, 111, 184, 94, 118, 76, 173, 109, 171, 149, 138, 3, 37, 188, 67, 56, 134, 176, 103, 141, 116, 126, 35, 131, 112, 139, 115, 55, 107, 84, 75, 146, 10, 99, 73, 156, 53, 71, 179, 123, 23, 60, 170, 133, 129, 27, 110, 63, 64, 187, 30, 130, 120, 145, 190, 52, 12, 137, 6, 81, 47, 158, 17, 29, 59, 98, 185, 24, 166, 191, 89, 163, 85, 8, 41, 31, 119, 144, 80, 16, 140, 93, 147, 20, 54, 113, 91, 79, 101, 125, 66, 68, 83, 194, 70, 90, 22, 136, 114, 46, 38, 122, 178, 65, 100, 15, 189, 174, 86, 14, 45, 19, 7, 51, 18, 72, 106, 181, 32, 26, 50, 88, 186 } } } } }, 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 { "40", "1 -0.19", "13 0.5", "14 0.57", "15 -0.14", "16 0.48", "17 -0.14", "18 -0.15", "19 0.54", "2 -0.57", "20 -0.15", "21 -0.04", "22 -0.15", "23 -0.14", "24 0.14", "25 0.09", "26 -0.15", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.01", "32 -0.15", "33 -0.15", "34 0.19", "4 -0.57", "46 0.37", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "56 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 0.3" } }, { 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 { 102, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 3 21 26 30 31 rings", "6 15 17 18 20 22 23 rings", "6 25 28 29 32 33 34 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }