PC-Compounds ::= { { id { id cid 60186698 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 23, 65, 26, 31, 35, 9, 33, 11, 12, 15, 13, 17, 26, 16, 22, 52, 26, 32, 64, 34, 11, 12, 13, 14, 38, 39, 40, 41, 42, 43, 16, 19, 18, 44, 45, 17, 23, 46, 20, 21, 47, 22, 28, 24, 48, 49, 25, 50, 51, 29, 53, 54, 27, 55, 56, 27, 57, 58, 59, 60, 30, 61, 31, 62, 31, 63, 33, 34, 36, 37, 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, double, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 6, top 16, bottom 23, below 46, parity clockwise, 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 { { -27622, 10, -4 }, { -28454, 10, -4 }, { 41223, 10, -4 }, { -69305, 10, -4 }, { 21099, 10, -4 }, { -18219, 10, -4 }, { -1138, 10, -4 }, { -39789, 10, -4 }, { -70865, 10, -4 }, { 5803, 10, -4 }, { 18664, 10, -4 }, { 6946, 10, -4 }, { -6306, 10, -4 }, { 6907, 10, -4 }, { 23577, 10, -4 }, { -4483, 10, -4 }, { -1823, 10, -3 }, { 37847, 10, -4 }, { 1766, 10, -3 }, { 40009, 10, -4 }, { 48028, 10, -4 }, { 12277, 10, -4 }, { -22982, 10, -4 }, { 5437, 10, -3 }, { 62375, 10, -4 }, { -28901, 10, -4 }, { 64461, 10, -4 }, { 31365, 10, -4 }, { 19923, 10, -4 }, { 39115, 10, -4 }, { 33463, 10, -4 }, { -51845, 10, -4 }, { -57944, 10, -4 }, { -60319, 10, -4 }, { 34842, 10, -4 }, { -54798, 10, -4 }, { -58753, 10, -4 }, { 2648, 10, -3 }, { 16839, 10, -4 }, { 35, 10, -3 }, { 5433, 10, -4 }, { -4943, 10, -4 }, { -7791, 10, -4 }, { 22162, 10, -4 }, { 16463, 10, -4 }, { -24644, 10, -4 }, { 39513, 10, -4 }, { 33147, 10, -4 }, { 37681, 10, -4 }, { 462, 10, -2 }, { 47015, 10, -4 }, { -7523, 10, -4 }, { -31373, 10, -4 }, { -15029, 10, -4 }, { 55707, 10, -4 }, { 56271, 10, -4 }, { 64741, 10, -4 }, { 69322, 10, -4 }, { 74638, 10, -4 }, { 63504, 10, -4 }, { 36105, 10, -4 }, { 14931, 10, -4 }, { 49673, 10, -4 }, { -38515, 10, -4 }, { -30645, 10, -4 }, { 42472, 10, -4 }, { 27079, 10, -4 }, { 31066, 10, -4 }, { -50584, 10, -4 }, { -63889, 10, -4 }, { -47889, 10, -4 }, { -59195, 10, -4 }, { -66597, 10, -4 }, { -49101, 10, -4 } }, y { { -32755, 10, -4 }, { 2156, 10, -3 }, { -52418, 10, -4 }, { 20886, 10, -4 }, { 153, 10, -2 }, { 1086, 10, -4 }, { -31529, 10, -4 }, { 2177, 10, -4 }, { 10137, 10, -4 }, { 4399, 10, -4 }, { 1183, 10, -3 }, { 12748, 10, -4 }, { 7683, 10, -4 }, { -10982, 10, -4 }, { 29599, 10, -4 }, { -18548, 10, -4 }, { -1386, 10, -3 }, { 33015, 10, -4 }, { -19461, 10, -4 }, { 48208, 10, -4 }, { 26054, 10, -4 }, { -32391, 10, -4 }, { -19557, 10, -4 }, { 51858, 10, -4 }, { 2974, 10, -3 }, { 926, 10, -3 }, { 4485, 10, -3 }, { -1784, 10, -3 }, { -43637, 10, -4 }, { -2901, 10, -3 }, { -41711, 10, -4 }, { 7489, 10, -4 }, { 19195, 10, -4 }, { 2269, 10, -4 }, { -65167, 10, -4 }, { 29756, 10, -4 }, { -10232, 10, -4 }, { 569, 10, -3 }, { 20216, 10, -4 }, { 21528, 10, -4 }, { 7228, 10, -4 }, { 3824, 10, -4 }, { 18499, 10, -4 }, { 32751, 10, -4 }, { 35542, 10, -4 }, { -17551, 10, -4 }, { 29495, 10, -4 }, { 52966, 10, -4 }, { 52319, 10, -4 }, { 28841, 10, -4 }, { 15159, 10, -4 }, { -39362, 10, -4 }, { -13721, 10, -4 }, { -19705, 10, -4 }, { 62711, 10, -4 }, { 49075, 10, -4 }, { 25669, 10, -4 }, { 25105, 10, -4 }, { 47152, 10, -4 }, { 48721, 10, -4 }, { -8086, 10, -4 }, { -53244, 10, -4 }, { -27651, 10, -4 }, { -7447, 10, -4 }, { -36168, 10, -4 }, { -72515, 10, -4 }, { -65572, 10, -4 }, { -68074, 10, -4 }, { 25641, 10, -4 }, { 35172, 10, -4 }, { 37085, 10, -4 }, { -18881, 10, -4 }, { -11432, 10, -4 }, { -10399, 10, -4 } }, z { { 20753, 10, -4 }, { 6176, 10, -4 }, { -9168, 10, -4 }, { -8531, 10, -4 }, { -3034, 10, -4 }, { 9879, 10, -4 }, { 3363, 10, -4 }, { 264, 10, -4 }, { -17197, 10, -4 }, { 6802, 10, -4 }, { 11083, 10, -4 }, { -6222, 10, -4 }, { 15669, 10, -4 }, { 4586, 10, -4 }, { -3961, 10, -4 }, { 6026, 10, -4 }, { 9541, 10, -4 }, { 279, 10, -4 }, { 936, 10, -4 }, { 288, 10, -4 }, { -8855, 10, -4 }, { 278, 10, -4 }, { 22896, 10, -4 }, { 3981, 10, -4 }, { -5146, 10, -4 }, { 5372, 10, -4 }, { -5061, 10, -4 }, { -1982, 10, -4 }, { -3071, 10, -4 }, { -534, 10, -3 }, { -5865, 10, -4 }, { -4954, 10, -4 }, { -1293, 10, -4 }, { -1488, 10, -3 }, { -9534, 10, -4 }, { 8428, 10, -4 }, { -22507, 10, -4 }, { 15677, 10, -4 }, { 17952, 10, -4 }, { -6532, 10, -4 }, { -15568, 10, -4 }, { 25845, 10, -4 }, { 16482, 10, -4 }, { -14392, 10, -4 }, { 1958, 10, -4 }, { 1519, 10, -4 }, { 10556, 10, -4 }, { 7395, 10, -4 }, { -9619, 10, -4 }, { -19314, 10, -4 }, { -8245, 10, -4 }, { 3596, 10, -4 }, { 26837, 10, -4 }, { 3043, 10, -3 }, { 3278, 10, -4 }, { 14421, 10, -4 }, { 4763, 10, -4 }, { -12242, 10, -4 }, { -1713, 10, -4 }, { -15281, 10, -4 }, { -1676, 10, -4 }, { -3337, 10, -4 }, { -7556, 10, -4 }, { -2545, 10, -4 }, { 29341, 10, -4 }, { -1231, 10, -3 }, { -1725, 10, -3 }, { 329, 10, -4 }, { 17646, 10, -4 }, { 11276, 10, -4 }, { 4165, 10, -4 }, { -15808, 10, -4 }, { -30054, 10, -4 }, { -27674, 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 "0396604A00000001" }, { 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 { 913263, 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 { 76308, 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 { "10290309 65 18123485022961893512", "10305334 12 17459730705033634408", "10675989 125 18410578357919373240", "11062273 19 18410578375504858996", "11297010 23 18410287030250710956", "11763715 3 16916229845187026954", "12788726 201 17036704249302468610", "13540713 4 18115041770029741875", "14068700 675 17770773520805194523", "14117953 113 18411702068204745524", "15021287 119 17981619161120314177", "15064981 113 17979932814999546580", "15082195 135 18412543189023489274", "15198563 99 17403182495852638366", "15320295 44 18343576318862547821", "15324884 4 17677919905847589467", "15400415 2 18196100069548571704", "15439362 3 18409167680016058541", "15705408 1 18266755575664939188", "15950262 2 15505230048570760382", "16664035 7 17905888073334116446", "19053607 189 18338782486346208305", "19304671 126 17753019767362059701", "20554085 129 18129647734112139472", "20775438 99 18337934767365895239", "21033648 144 17968928807833339573", "21987440 362 18262522627807033852", "23522609 53 17702962348723543281", "23559900 14 18337393729960656131", "24771293 8 18198895912737129898", "25025965 108 16480834206588700788", "255183 313 17333402458489871242", "3103668 31 17474382955641314166", "4015057 19 18191882123114795795", "4017518 198 18338241591534570596", "4403749 210 17977102684828087976", "4409770 3 17904200682875600619", "44802255 64 17977113675728058468", "4516262 110 18410003369552754709", "46194498 28 18262789667256192301", "5171179 24 18119243961231018756", "563151 97 18196083567671628566", "57527295 17 17917712427083313497", "6058803 2 18058735693793429465", "6898599 12 17759245485376431948", "9981440 41 18264494073018757425" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71306, 10, -2 }, { 1569, 10, -2 }, { 876, 10, -2 }, { 148, 10, -2 }, { 1524, 10, -2 }, { 841, 10, -2 }, { 14, 10, -2 }, { -2003, 10, -2 }, { -772, 10, -2 }, { -1884, 10, -2 }, { -165, 10, -2 }, { 232, 10, -2 }, { 57, 10, -2 }, { 15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1545173, 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 { 3927, 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, 33, 80, 42, 82, 45, 79, 22, 60, 8, 95, 68, 93, 55, 6, 12, 91, 66, 31, 78, 18, 13, 105, 61, 75, 81, 90, 97, 89, 106, 92, 17, 86, 94, 102, 7, 59, 101, 43, 10, 49, 76, 29, 98, 62, 85, 44, 104, 73, 72, 28, 70, 30, 34, 9, 103, 64, 56, 20, 15, 25, 74, 21, 99, 51, 37, 71, 69, 57, 58, 88, 83, 100, 14, 24, 46, 16, 96, 11, 63, 35, 27, 48, 77, 87, 53, 54, 32, 50, 19, 4, 65, 36, 40, 47, 67, 84, 5, 23, 52, 3, 2, 38, 26, 41, 39 } } } } }, 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 -0.68", "10 0.16", "11 0.21", "12 0.21", "13 0.3", "14 -0.16", "15 0.27", "16 -0.33", "17 0.48", "2 -0.57", "22 -0.15", "23 0.28", "26 0.69", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.06", "33 -0.04", "34 0.11", "35 0.28", "36 0.18", "37 0.18", "4 -0.02", "5 -0.69", "52 0.27", "6 -0.66", "61 0.15", "62 0.15", "63 0.15", "64 0.37", "65 0.4", "7 0.03", "8 -0.49", "9 -0.41" } }, { 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 { 94, 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 { "15", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "4 5 10 11 12 rings", "5 4 9 32 33 34 rings", "5 7 14 16 19 22 rings", "6 18 20 21 24 25 27 rings", "6 19 22 28 29 30 31 rings", "6 6 10 13 14 16 17 rings" } } }, count { heavy-atom 37, 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 } } }