PC-Compounds ::= { { id { id cid 60193752 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 27, 27, 29, 29, 30, 31, 31, 31 }, aid2 { 26, 29, 22, 56, 28, 31, 9, 14, 16, 10, 11, 20, 15, 21, 24, 26, 30, 9, 10, 11, 12, 32, 33, 34, 35, 36, 37, 15, 19, 16, 17, 18, 38, 15, 22, 39, 40, 41, 18, 42, 43, 44, 45, 21, 23, 26, 46, 47, 25, 48, 49, 27, 50, 51, 52, 53, 28, 54, 28, 55, 30, 57, 58, 59, 60, 61 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 22, bottom 15, below 39, 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 }, conformers { { x { { 4835, 10, -3 }, { -37674, 10, -4 }, { -2343, 10, -3 }, { -9727, 10, -4 }, { 2345, 10, -3 }, { -27839, 10, -4 }, { 54558, 10, -4 }, { 4753, 10, -4 }, { 79, 10, -4 }, { 17281, 10, -4 }, { 13868, 10, -4 }, { -7256, 10, -4 }, { -11834, 10, -4 }, { -22123, 10, -4 }, { -19068, 10, -4 }, { -3775, 10, -4 }, { -5344, 10, -4 }, { -8888, 10, -4 }, { -8711, 10, -4 }, { 3702, 10, -3 }, { -21817, 10, -4 }, { -31455, 10, -4 }, { -521, 10, -4 }, { -41095, 10, -4 }, { -2703, 10, -3 }, { 46851, 10, -4 }, { -5624, 10, -4 }, { -18685, 10, -4 }, { 60314, 10, -4 }, { 62267, 10, -4 }, { -36892, 10, -4 }, { 8684, 10, -4 }, { -4409, 10, -4 }, { 22476, 10, -4 }, { 15653, 10, -4 }, { 9638, 10, -4 }, { 17642, 10, -4 }, { -22067, 10, -4 }, { -27466, 10, -4 }, { -2716, 10, -4 }, { 6365, 10, -4 }, { 5148, 10, -4 }, { -11322, 10, -4 }, { -17272, 10, -4 }, { -773, 10, -4 }, { 37907, 10, -4 }, { 40028, 10, -4 }, { -39373, 10, -4 }, { -26282, 10, -4 }, { 97, 10, -2 }, { -41402, 10, -4 }, { -43551, 10, -4 }, { -48276, 10, -4 }, { -37261, 10, -4 }, { 764, 10, -4 }, { -43639, 10, -4 }, { 65179, 10, -4 }, { 69259, 10, -4 }, { -38985, 10, -4 }, { -44003, 10, -4 }, { -38234, 10, -4 } }, y { { 19446, 10, -4 }, { -34505, 10, -4 }, { 53117, 10, -4 }, { -27375, 10, -4 }, { 3043, 10, -4 }, { 4742, 10, -4 }, { -5572, 10, -4 }, { -7098, 10, -4 }, { -21319, 10, -4 }, { -6495, 10, -4 }, { -652, 10, -4 }, { 1563, 10, -4 }, { -41129, 10, -4 }, { -19348, 10, -4 }, { -4765, 10, -4 }, { -3077, 10, -3 }, { -49342, 10, -4 }, { -55647, 10, -4 }, { 15442, 10, -4 }, { -882, 10, -4 }, { 17151, 10, -4 }, { -22014, 10, -4 }, { 26873, 10, -4 }, { 2522, 10, -4 }, { 29649, 10, -4 }, { 294, 10, -3 }, { 39426, 10, -4 }, { 40775, 10, -4 }, { 15015, 10, -4 }, { 1369, 10, -4 }, { 5384, 10, -3 }, { -28043, 10, -4 }, { -20909, 10, -4 }, { -16094, 10, -4 }, { -2441, 10, -4 }, { 7865, 10, -4 }, { -7709, 10, -4 }, { -38275, 10, -4 }, { -22467, 10, -4 }, { -21953, 10, -4 }, { -34696, 10, -4 }, { -47742, 10, -4 }, { -52003, 10, -4 }, { -62502, 10, -4 }, { -58313, 10, -4 }, { -11636, 10, -4 }, { 4237, 10, -4 }, { -14475, 10, -4 }, { -22118, 10, -4 }, { 26189, 10, -4 }, { 6441, 10, -4 }, { -8094, 10, -4 }, { 7771, 10, -4 }, { 30137, 10, -4 }, { 48179, 10, -4 }, { -36055, 10, -4 }, { 22348, 10, -4 }, { -4067, 10, -4 }, { 64362, 10, -4 }, { 50731, 10, -4 }, { 48315, 10, -4 } }, z { { -1067, 10, -4 }, { 13411, 10, -4 }, { -7294, 10, -4 }, { 5117, 10, -4 }, { 10648, 10, -4 }, { -1923, 10, -4 }, { -3016, 10, -4 }, { 10455, 10, -4 }, { 14432, 10, -4 }, { 1325, 10, -4 }, { 21169, 10, -4 }, { 5533, 10, -4 }, { -14939, 10, -4 }, { 3622, 10, -4 }, { 2462, 10, -4 }, { -7795, 10, -4 }, { -2569, 10, -3 }, { -12542, 10, -4 }, { 3055, 10, -4 }, { 14126, 10, -4 }, { -1632, 10, -4 }, { 15494, 10, -4 }, { 4149, 10, -4 }, { -7306, 10, -4 }, { -5197, 10, -4 }, { 3382, 10, -4 }, { 614, 10, -4 }, { -3986, 10, -4 }, { -12528, 10, -4 }, { -12136, 10, -4 }, { -11942, 10, -4 }, { 15581, 10, -4 }, { 24437, 10, -4 }, { 146, 10, -4 }, { -8727, 10, -4 }, { 26602, 10, -4 }, { 28698, 10, -4 }, { -16983, 10, -4 }, { -5395, 10, -4 }, { -14233, 10, -4 }, { -6273, 10, -4 }, { -27849, 10, -4 }, { -34322, 10, -4 }, { -12321, 10, -4 }, { -5884, 10, -4 }, { 1619, 10, -3 }, { 23368, 10, -4 }, { 1618, 10, -3 }, { 25138, 10, -4 }, { 7719, 10, -4 }, { -1751, 10, -3 }, { -7507, 10, -4 }, { -947, 10, -4 }, { -8703, 10, -4 }, { 1518, 10, -4 }, { 20932, 10, -4 }, { -18798, 10, -4 }, { -18345, 10, -4 }, { -14136, 10, -4 }, { -4213, 10, -4 }, { -21305, 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 "03967BD800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 924285, 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 { 61074, 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 { "10411042 1 18118688957183061243", "10906281 52 18335421206627816441", "11049842 53 17908126686885189618", "11297750 10 17545647424450520915", "11477941 20 18050578636297099524", "11513181 2 18341047402994394062", "11763715 3 17976268155691783142", "12160290 23 18045185380531257777", "12553582 1 18048587411637643906", "12788726 201 18188206606652116970", "13140716 1 18261667194817875337", "13690498 29 18268729358388104966", "13757389 114 18341341092509772037", "14114211 68 17909552757171434657", "14790565 3 18263643961753151681", "14910302 57 17987797557348342010", "14955137 171 17902526104949406211", "15064981 113 18340199671313743942", "15297060 5 18126847097560178872", "15439362 3 17619067236085123892", "15575132 122 18188494570787075181", "15775530 1 17980213980611848323", "20101258 96 17903084669736027962", "20775438 99 17265486646958476469", "22907989 373 18262502758560257022", "23576562 1 17833543875674593071", "24771750 20 17979645528488478630", "24893989 43 15754492675402288485", "4280585 95 17836627996936286282", "53794403 172 17615966612994563621", "6700243 42 17768287766039052678", "70251023 43 17331398082709067914" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61015, 10, -2 }, { 936, 10, -2 }, { 803, 10, -2 }, { 169, 10, -2 }, { 1999, 10, -2 }, { 82, 10, -2 }, { -9, 10, -2 }, { 368, 10, -2 }, { -248, 10, -2 }, { -1143, 10, -2 }, { -551, 10, -2 }, { 4, 10, -2 }, { -168, 10, -2 }, { 101, 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 { 1317268, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3428, 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 { 2, 13, 5, 24, 10, 19, 6, 25, 23, 22, 17, 12, 9, 14, 15, 21, 8, 11, 3, 7, 4, 20, 16, 18, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "10 0.21", "11 0.21", "12 -0.16", "13 -0.19", "14 0.45", "15 -0.33", "16 0.37", "17 -0.2", "18 -0.2", "2 -0.68", "20 0.45", "21 -0.15", "22 0.28", "23 -0.15", "24 0.26", "25 -0.15", "26 0.2", "27 -0.15", "28 0.08", "29 -0.11", "3 -0.36", "30 0.08", "31 0.28", "38 0.1", "4 -0.81", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "5 -0.69", "50 0.15", "54 0.15", "55 0.15", "56 0.4", "57 0.15", "58 0.15", "6 0.05", "7 -0.57", "8 0.16", "9 0.27" } }, { 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 { 78, 10, -1 } }, { 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 cation", "1 7 acceptor", "4 5 8 10 11 rings", "5 1 7 26 29 30 rings", "5 6 12 15 19 21 rings", "6 19 21 23 25 27 28 rings", "6 4 8 9 12 14 15 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 1 } } }