PC-Compounds ::= { { id { id cid 24633036 }, 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 }, element { s, f, f, f, f, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 23, 24, 24, 25, 26, 28, 28, 28, 29 }, aid2 { 12, 15, 22, 22, 22, 29, 29, 23, 28, 25, 29, 11, 15, 27, 12, 14, 16, 14, 17, 22, 30, 19, 17, 31, 32, 20, 21, 24, 20, 27, 33, 23, 34, 25, 26, 35, 26, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, triple, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 15, lbottom 27, right 20, rtop 33, rbottom 18, parity opposite, type planar } }, 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 }, conformers { { x { { 22364, 10, -4 }, { 81418, 10, -4 }, { 70046, 10, -4 }, { 68059, 10, -4 }, { -82059, 10, -4 }, { -74064, 10, -4 }, { -50002, 10, -4 }, { -64267, 10, -4 }, { 20649, 10, -4 }, { -11395, 10, -4 }, { 34118, 10, -4 }, { 37051, 10, -4 }, { 57898, 10, -4 }, { 44762, 10, -4 }, { 13607, 10, -4 }, { 50222, 10, -4 }, { 60571, 10, -4 }, { -22815, 10, -4 }, { -457, 10, -4 }, { -8132, 10, -4 }, { -29579, 10, -4 }, { 69132, 10, -4 }, { -43505, 10, -4 }, { -29976, 10, -4 }, { -50664, 10, -4 }, { -43899, 10, -4 }, { -6617, 10, -4 }, { -41947, 10, -4 }, { -70518, 10, -4 }, { 42683, 10, -4 }, { 52381, 10, -4 }, { 70771, 10, -4 }, { -3439, 10, -4 }, { -23544, 10, -4 }, { -24837, 10, -4 }, { -49091, 10, -4 }, { -48753, 10, -4 }, { -36382, 10, -4 }, { -35445, 10, -4 }, { -64577, 10, -4 } }, y { { -19669, 10, -4 }, { 8971, 10, -4 }, { 14221, 10, -4 }, { 26124, 10, -4 }, { 17942, 10, -4 }, { 12515, 10, -4 }, { -8522, 10, -4 }, { 4314, 10, -4 }, { 1665, 10, -4 }, { -32725, 10, -4 }, { -302, 10, -4 }, { -11538, 10, -4 }, { 4628, 10, -4 }, { 7878, 10, -4 }, { -787, 10, -3 }, { -14863, 10, -4 }, { -66, 10, -2 }, { 2631, 10, -4 }, { -9135, 10, -4 }, { 2065, 10, -4 }, { -3267, 10, -4 }, { 13286, 10, -4 }, { -2718, 10, -4 }, { 9077, 10, -4 }, { 3726, 10, -4 }, { 9624, 10, -4 }, { -22158, 10, -4 }, { -14904, 10, -4 }, { 15602, 10, -4 }, { 16654, 10, -4 }, { -23614, 10, -4 }, { -9171, 10, -4 }, { 11899, 10, -4 }, { -8027, 10, -4 }, { 13662, 10, -4 }, { 14491, 10, -4 }, { -18992, 10, -4 }, { -2337, 10, -3 }, { -7749, 10, -4 }, { 24805, 10, -4 } }, z { { 12117, 10, -4 }, { -993, 10, -4 }, { -187, 10, -2 }, { -611, 10, -4 }, { -1031, 10, -4 }, { 18451, 10, -4 }, { -20349, 10, -4 }, { -241, 10, -4 }, { -2278, 10, -4 }, { 3765, 10, -4 }, { 404, 10, -4 }, { 819, 10, -3 }, { -465, 10, -4 }, { -3968, 10, -4 }, { 3359, 10, -4 }, { 11746, 10, -4 }, { 729, 10, -3 }, { 1394, 10, -4 }, { 2768, 10, -4 }, { 2016, 10, -4 }, { -9284, 10, -4 }, { -5107, 10, -4 }, { -9875, 10, -4 }, { 11482, 10, -4 }, { 215, 10, -4 }, { 10892, 10, -4 }, { 3313, 10, -4 }, { -30238, 10, -4 }, { 5736, 10, -4 }, { -10032, 10, -4 }, { 17798, 10, -4 }, { 10038, 10, -4 }, { 2068, 10, -4 }, { -16945, 10, -4 }, { 19898, 10, -4 }, { 19094, 10, -4 }, { -3778, 10, -3 }, { -26073, 10, -4 }, { -35386, 10, -4 }, { 5467, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0177DECC00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 823597, 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 { 35599, 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 { "10 15 15936414468215773132", "10411042 1 17682953290372397698", "106641 1 17822300097969464609", "10906281 52 18413395340800376766", "12166972 35 7997671109808230079", "12236239 1 18343015571805264475", "12539765 74 18272940383820132575", "13073987 5 14346063184215041001", "13533116 47 18341607076225689962", "14394314 77 18410295809211745201", "14849402 71 18334862752883246281", "15064981 194 18191605244343415532", "15183329 4 16128662924827581730", "1577012 14 18412258441450322254", "20157964 124 18113337488573184778", "21033648 144 18113891689098261302", "21033648 29 16153699882760889879", "21033650 10 17417268553979947850", "21130935 74 16950845791650163331", "21315764 119 16702029664089662980", "21781055 127 17845658036980491714", "220451 1 18131063822903638607", "22224240 67 17821731620224633627", "23081809 10 18341602716221889490", "23522609 53 18272662228868965873", "23559900 14 18268702986903688056", "23576562 1 17845925360055876345", "249057 3 17203885276095436441", "25269216 80 17632010970150230839", "2838139 119 18335133207358334860", "3610482 184 18343867735686449550", "397830 11 16588321517424702616", "4073 2 17894638058297563427", "4112364 45 16951141676226535646", "4340502 62 16443348641464993314", "445580 37 17203334381877838585", "5104073 3 17967808410475539826", "5758199 1 18408605859427461715", "58902169 19 18272367599098238308", "59682541 35 17313393335613001641", "59755656 215 15985105184783281047", "59755656 520 18334290968540592019", "9953998 17 16732708251309485137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54259, 10, -2 }, { 2285, 10, -2 }, { 219, 10, -2 }, { 159, 10, -2 }, { 263, 10, -2 }, { 76, 10, -2 }, { 106, 10, -2 }, { -1566, 10, -2 }, { 128, 10, -2 }, { 9, 10, -1 }, { -17, 10, -2 }, { -211, 10, -2 }, { 41, 10, -2 }, { -362, 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 { 1174803, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3017, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 12, 22, 41, 51, 48, 10, 37, 42, 50, 40, 26, 30, 52, 38, 47, 34, 13, 28, 49, 25, 20, 36, 7, 8, 9, 43, 32, 17, 14, 39, 31, 2, 46, 21, 29, 53, 11, 44, 18, 33, 6, 23, 15, 16, 45, 24, 4, 35, 19, 27, 1, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 -0.56", "11 0.23", "12 0.04", "13 -0.14", "14 -0.15", "15 0.33", "16 -0.15", "17 -0.15", "18 0.03", "19 0.11", "2 -0.34", "20 -0.18", "21 -0.15", "22 1.16", "23 0.08", "24 -0.15", "25 0.08", "26 -0.15", "27 0.49", "28 0.28", "29 0.96", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.36", "8 -0.36", "9 -0.57" } }, { 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 { 6, 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 { "7", "1 10 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 1 9 11 12 15 rings", "6 11 12 13 14 16 17 rings", "6 18 21 23 24 25 26 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }