PC-Compounds ::= { { id { id cid 60010084 }, 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 }, element { cl, s, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 28, 29, 29, 30, 30 }, aid2 { 31, 28, 31, 14, 8, 27, 11, 12, 13, 9, 14, 41, 15, 17, 20, 23, 10, 11, 32, 12, 33, 34, 35, 36, 37, 38, 16, 39, 40, 15, 18, 42, 43, 44, 19, 21, 19, 45, 22, 23, 46, 47, 24, 48, 25, 49, 26, 25, 50, 51, 27, 52, 28, 29, 30, 53, 31, 54 }, order { single, single, single, double, 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, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 11, below 32, 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 }, conformers { { x { { 65106, 10, -4 }, { 35725, 10, -4 }, { -7899, 10, -4 }, { 6172, 10, -4 }, { 24919, 10, -4 }, { -9015, 10, -4 }, { -26714, 10, -4 }, { -6845, 10, -4 }, { 1894, 10, -4 }, { 4513, 10, -4 }, { 15104, 10, -4 }, { 19271, 10, -4 }, { 38093, 10, -4 }, { -13079, 10, -4 }, { -24689, 10, -4 }, { 43693, 10, -4 }, { -38377, 10, -4 }, { -35164, 10, -4 }, { -43907, 10, -4 }, { -17865, 10, -4 }, { -44389, 10, -4 }, { -56033, 10, -4 }, { -5568, 10, -4 }, { -56413, 10, -4 }, { -62164, 10, -4 }, { 7886, 10, -4 }, { 14854, 10, -4 }, { 28919, 10, -4 }, { 38581, 10, -4 }, { 51746, 10, -4 }, { 51644, 10, -4 }, { -613, 10, -4 }, { -1768, 10, -4 }, { 2615, 10, -4 }, { 16489, 10, -4 }, { 15466, 10, -4 }, { 23919, 10, -4 }, { 20306, 10, -4 }, { 44939, 10, -4 }, { 3791, 10, -3 }, { -13988, 10, -4 }, { 38216, 10, -4 }, { 43534, 10, -4 }, { 54113, 10, -4 }, { -36545, 10, -4 }, { -15322, 10, -4 }, { -23358, 10, -4 }, { -4003, 10, -3 }, { -60623, 10, -4 }, { -6134, 10, -3 }, { -71516, 10, -4 }, { 11792, 10, -4 }, { 36516, 10, -4 }, { 60796, 10, -4 } }, y { { 33929, 10, -4 }, { 31383, 10, -4 }, { -15556, 10, -4 }, { 27203, 10, -4 }, { -38609, 10, -4 }, { -27151, 10, -4 }, { 3845, 10, -4 }, { 24333, 10, -4 }, { -36137, 10, -4 }, { -45826, 10, -4 }, { -28777, 10, -4 }, { -44067, 10, -4 }, { -32764, 10, -4 }, { -17445, 10, -4 }, { -9122, 10, -4 }, { -27188, 10, -4 }, { 8687, 10, -4 }, { -12785, 10, -4 }, { -1612, 10, -4 }, { 11385, 10, -4 }, { 21265, 10, -4 }, { 736, 10, -4 }, { 16528, 10, -4 }, { 23361, 10, -4 }, { 13269, 10, -4 }, { 14155, 10, -4 }, { 21086, 10, -4 }, { 22159, 10, -4 }, { 16407, 10, -4 }, { 19613, 10, -4 }, { 27694, 10, -4 }, { -41837, 10, -4 }, { -44018, 10, -4 }, { -56091, 10, -4 }, { -26151, 10, -4 }, { -19564, 10, -4 }, { -53571, 10, -4 }, { -3706, 10, -3 }, { -40531, 10, -4 }, { -24832, 10, -4 }, { -28054, 10, -4 }, { -18346, 10, -4 }, { -34687, 10, -4 }, { -24148, 10, -4 }, { -22445, 10, -4 }, { 5296, 10, -4 }, { 19928, 10, -4 }, { 29248, 10, -4 }, { -7041, 10, -4 }, { 33025, 10, -4 }, { 15138, 10, -4 }, { 8237, 10, -4 }, { 10159, 10, -4 }, { 16128, 10, -4 } }, z { { -14955, 10, -4 }, { -11495, 10, -4 }, { 18483, 10, -4 }, { -5787, 10, -4 }, { -157, 10, -3 }, { -1578, 10, -4 }, { 7329, 10, -4 }, { -1863, 10, -4 }, { 1024, 10, -4 }, { -10531, 10, -4 }, { 3025, 10, -4 }, { -13915, 10, -4 }, { -3608, 10, -4 }, { 7509, 10, -4 }, { 3432, 10, -4 }, { 9368, 10, -4 }, { 1842, 10, -4 }, { -4701, 10, -4 }, { -5799, 10, -4 }, { 15968, 10, -4 }, { 3045, 10, -4 }, { -12582, 10, -4 }, { 8906, 10, -4 }, { -3768, 10, -4 }, { -11467, 10, -4 }, { 12211, 10, -4 }, { 267, 10, -3 }, { 1226, 10, -4 }, { 9182, 10, -4 }, { 4778, 10, -4 }, { -6377, 10, -4 }, { 10066, 10, -4 }, { -19318, 10, -4 }, { -7161, 10, -4 }, { 13564, 10, -4 }, { -295, 10, -3 }, { -16724, 10, -4 }, { -223, 10, -2 }, { -7226, 10, -4 }, { -1119, 10, -3 }, { -10386, 10, -4 }, { 12777, 10, -4 }, { 1735, 10, -3 }, { 7895, 10, -4 }, { -9372, 10, -4 }, { 24683, 10, -4 }, { 20071, 10, -4 }, { 8947, 10, -4 }, { -18618, 10, -4 }, { -3053, 10, -4 }, { -16677, 10, -4 }, { 20365, 10, -4 }, { 17784, 10, -4 }, { 9594, 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 "0393AE6400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 445639, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50839, 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 17837492222278472463", "10816530 90 17973715884066156221", "10864689 126 18339927142939584968", "10940486 97 17902793303592423260", "11093857 51 18272930493317824254", "11227688 84 17767661113485209695", "11285246 1 17122803109090506215", "11477941 20 17333664777801899358", "11513181 2 18201438112396181702", "11763715 3 17259648953391157415", "12156800 1 15265621145202218814", "12645989 146 17695913228842949238", "1361 2 18340762642230772258", "13690498 29 17545055152596477316", "14028597 1 17631473266462825507", "14068700 675 17984698918632353546", "14114206 34 17188124038782778350", "14117953 113 18339073801493017262", "14251757 5 17690008147194764932", "14415361 192 17026273294258964698", "14713325 29 18044098076002286747", "15183329 4 18261669371886850173", "15400415 2 18267021833303915752", "15439362 3 18336827481788953117", "15664445 248 18120646929678508603", "15927050 60 18341331205443049727", "15961568 22 17980200786483208590", "16067689 302 18411981374186483887", "167882 2 18409731729301123097", "17627616 140 18339645646044595126", "20771845 165 18187083923212185493", "21057603 95 18124892152468555721", "21133410 230 17828797218835822474", "21344244 246 18411692206374531335", "22899556 105 17914034659183098503", "23559900 14 18270109115629521186", "24771750 20 18410017611294217951", "3298306 158 18342174526444513390", "38695281 34 18410289254589634200", "4017518 198 18343586278944428622", "4280585 95 17978216172057626459", "46194498 28 18191291703430952221", "5085150 59 18341884243180949440", "5265222 85 18121224448034539996", "532947 4 18411700963253535507", "6898599 12 17902518417195719356", "9961470 85 18270671074337293994", "9981440 41 18338238283628842299" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61202, 10, -2 }, { 1311, 10, -2 }, { 666, 10, -2 }, { 135, 10, -2 }, { 19, 10, -1 }, { 786, 10, -2 }, { 3, 10, -2 }, { -1337, 10, -2 }, { -507, 10, -2 }, { -85, 10, -1 }, { -215, 10, -2 }, { -25, 10, -2 }, { -1, 10, -1 }, { -96, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1317612, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3422, 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, 92, 110, 30, 72, 96, 105, 66, 75, 100, 67, 54, 87, 85, 23, 46, 10, 47, 77, 91, 93, 65, 34, 56, 50, 48, 25, 64, 21, 103, 15, 101, 2, 61, 104, 5, 80, 76, 73, 43, 109, 111, 14, 31, 49, 82, 53, 13, 70, 79, 28, 90, 29, 78, 24, 32, 84, 8, 62, 11, 69, 19, 36, 108, 20, 27, 74, 107, 37, 71, 58, 17, 88, 4, 52, 97, 3, 94, 16, 99, 38, 106, 6, 41, 102, 39, 57, 22, 98, 51, 83, 86, 81, 18, 45, 33, 26, 40, 12, 89, 9, 42, 7, 68, 59, 55, 63, 44, 35, 60, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.12", "11 0.27", "12 0.27", "13 0.27", "14 0.71", "15 -0.24", "17 -0.15", "18 -0.15", "2 -0.08", "20 0.44", "21 -0.15", "22 -0.15", "23 0.11", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "28 0.04", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.16", "4 -0.02", "41 0.37", "45 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.73", "7 0.05", "8 -0.41", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 3 acceptor", "1 5 cation", "1 6 donor", "1 7 cation", "1 8 acceptor", "5 2 28 29 30 31 rings", "5 4 8 23 26 27 rings", "5 5 9 10 11 12 rings", "5 7 15 17 18 19 rings", "6 17 19 21 22 24 25 rings" } } }, count { heavy-atom 31, 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 } } }