PC-Compounds ::= { { id { id cid 1472225 }, 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 }, element { cl, cl, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 18, 18, 19, 21, 21, 22, 23, 23, 25, 25, 25 }, aid2 { 17, 19, 4, 10, 17, 24, 25, 20, 18, 20, 35, 22, 24, 10, 11, 12, 26, 27, 14, 28, 15, 29, 14, 15, 16, 30, 31, 32, 33, 34, 19, 21, 22, 20, 23, 36, 37, 24, 38, 39, 40, 41 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 10, bottom 17, below -1, parity any, type tetrahedral }, planar { left 17, ltop 1, lbottom 3, right 19, rtop 2, rbottom 20, parity same, 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, 41 }, conformers { { x { { 2598, 10, -3 }, { -5839, 10, -4 }, { 20242, 10, -4 }, { 34372, 10, -4 }, { -50382, 10, -4 }, { -14134, 10, -4 }, { -1326, 10, -3 }, { -38843, 10, -4 }, { 26128, 10, -4 }, { 20987, 10, -4 }, { 39778, 10, -4 }, { 17189, 10, -4 }, { 35651, 10, -4 }, { 44557, 10, -4 }, { 21967, 10, -4 }, { 40759, 10, -4 }, { 13912, 10, -4 }, { -22782, 10, -4 }, { 739, 10, -4 }, { -9677, 10, -4 }, { -25233, 10, -4 }, { -29641, 10, -4 }, { -3463, 10, -3 }, { -41104, 10, -4 }, { -56736, 10, -4 }, { 11068, 10, -4 }, { 27463, 10, -4 }, { 46807, 10, -4 }, { 6511, 10, -4 }, { 55239, 10, -4 }, { 14926, 10, -4 }, { 50818, 10, -4 }, { 41108, 10, -4 }, { 34354, 10, -4 }, { -8699, 10, -4 }, { -19981, 10, -4 }, { -28421, 10, -4 }, { -36765, 10, -4 }, { -62395, 10, -4 }, { -63797, 10, -4 }, { -49445, 10, -4 } }, y { { -42004, 10, -4 }, { -47809, 10, -4 }, { -16032, 10, -4 }, { -18776, 10, -4 }, { 25518, 10, -4 }, { -24636, 10, -4 }, { -14664, 10, -4 }, { 769, 10, -3 }, { 7827, 10, -4 }, { -5997, 10, -4 }, { 10354, 10, -4 }, { 17959, 10, -4 }, { 33424, 10, -4 }, { 232, 10, -2 }, { 30805, 10, -4 }, { 47155, 10, -4 }, { -30907, 10, -4 }, { -4233, 10, -4 }, { -33218, 10, -4 }, { -23629, 10, -4 }, { 3879, 10, -4 }, { -2099, 10, -4 }, { 1406, 10, -3 }, { 15534, 10, -4 }, { 26597, 10, -4 }, { -5365, 10, -4 }, { -11015, 10, -4 }, { 2467, 10, -4 }, { 16028, 10, -4 }, { 25119, 10, -4 }, { 3869, 10, -3 }, { 46829, 10, -4 }, { 5298, 10, -3 }, { 52374, 10, -4 }, { -15569, 10, -4 }, { 248, 10, -3 }, { -7859, 10, -4 }, { 20608, 10, -4 }, { 17519, 10, -4 }, { 34941, 10, -4 }, { 28794, 10, -4 } }, z { { -4778, 10, -4 }, { -7062, 10, -4 }, { 8237, 10, -4 }, { 12458, 10, -4 }, { -975, 10, -4 }, { 15585, 10, -4 }, { -574, 10, -3 }, { 8383, 10, -4 }, { -4022, 10, -4 }, { -6819, 10, -4 }, { -4717, 10, -4 }, { -77, 10, -3 }, { 115, 10, -3 }, { -212, 10, -3 }, { 1825, 10, -4 }, { 3932, 10, -4 }, { 666, 10, -4 }, { -4857, 10, -4 }, { -472, 10, -4 }, { 4213, 10, -4 }, { -15735, 10, -4 }, { 6859, 10, -4 }, { -14556, 10, -4 }, { -2394, 10, -4 }, { 11708, 10, -4 }, { -11354, 10, -4 }, { -14106, 10, -4 }, { -7251, 10, -4 }, { -205, 10, -4 }, { -2693, 10, -4 }, { 4348, 10, -4 }, { 8256, 10, -4 }, { -5328, 10, -4 }, { 11122, 10, -4 }, { -14796, 10, -4 }, { -25138, 10, -4 }, { 15907, 10, -4 }, { -22933, 10, -4 }, { 14052, 10, -4 }, { 11235, 10, -4 }, { 1958, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "001676E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 732687, 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 { 25372, 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 { "10483366 6 18196107551634432670", "10615611 76 17485946146580564601", "10937287 8 18339642346855148589", "1100329 8 18409157819366908298", "11059845 2 18052509327250025360", "11135609 187 18264751329445408965", "12107183 9 18263907982688893664", "12633257 1 18188191135905414720", "12788726 201 17689698080014454154", "13140716 1 18333730191455240667", "13590594 115 17547297700559892570", "138480 1 17978509737139908606", "13944108 23 18047482123110335588", "13965767 371 18113611296600826836", "14251764 75 18340777008944337313", "14363568 33 18193282901138994204", "15081414 286 18123745353524357886", "151778 21 18408324367329313049", "1768 85 18337684014358408865", "18785283 64 18262524680527172121", "19930381 70 18409446956248757205", "20621476 13 18191859024875402405", "21591340 35 18201717336356537072", "21860390 5 18198337351786831806", "22122407 14 17909003015223579017", "22182937 141 18194687187740737724", "238 59 17684040847828854550", "23845131 108 18333734620136241787", "25019877 29 16477726234308247382", "283562 15 17687455080884228970", "469060 322 17393897579206186147", "474 4 18268143167786460763", "5048184 11 18337668732094538676", "5252454 2 18187932806481322788", "550186 7 17548713223735067188", "5939293 188 18192423083152165794", "653340 110 17979352293975772008", "9981440 41 18266730466700121978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49451, 10, -2 }, { 983, 10, -2 }, { 694, 10, -2 }, { 116, 10, -2 }, { 589, 10, -2 }, { 35, 10, -1 }, { -1, 10, -2 }, { -1424, 10, -2 }, { 1, 10, 0 }, { -424, 10, -2 }, { 3, 10, -1 }, { 84, 10, -2 }, { 9, 10, -2 }, { -31, 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 { 1008125, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2892, 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 { 1, 103, 63, 93, 53, 56, 121, 31, 119, 66, 27, 95, 114, 64, 26, 51, 39, 89, 94, 24, 70, 75, 58, 109, 60, 19, 110, 71, 15, 116, 48, 41, 115, 40, 37, 20, 68, 112, 69, 113, 11, 102, 52, 32, 108, 44, 98, 61, 99, 55, 92, 117, 120, 17, 62, 14, 111, 18, 36, 59, 81, 104, 8, 100, 12, 30, 2, 47, 21, 107, 49, 118, 22, 13, 33, 50, 54, 38, 82, 16, 35, 86, 7, 106, 77, 67, 28, 3, 23, 72, 90, 83, 46, 87, 85, 65, 4, 96, 34, 73, 43, 97, 122, 91, 74, 25, 84, 79, 105, 57, 5, 101, 42, 45, 76, 9, 80, 78, 6, 88, 10, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.14", "10 0.34", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.14", "17 0.2", "18 0.12", "19 0.15", "2 -0.14", "20 0.62", "21 -0.15", "22 0.16", "23 -0.15", "24 0.39", "25 0.28", "28 0.15", "29 0.15", "3 0.25", "30 0.15", "31 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "4 -0.5", "5 -0.36", "6 -0.57", "7 -0.55", "8 -0.62", "9 -0.14" } }, { 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 { 7, 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 { "5", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "6 8 18 21 22 23 24 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }