PC-Compound ::= { id { id cid 4789367 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 14, 15, 6, 10, 12, 5, 12, 21, 18, 7, 8, 30, 9, 14, 15, 11, 31, 32, 13, 33, 34, 11, 35, 36, 37, 38, 13, 18, 16, 17, 17, 19, 20, 22, 23, 39, 24, 40, 25, 26, 41, 42, 43, 24, 44, 45, 27, 46, 28, 47, 29, 48, 29, 49, 50 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 30, parity any, 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 }, conformers { { x { { 1171, 10, -3 }, { 30402, 10, -4 }, { -833, 10, -3 }, { -25224, 10, -4 }, { -2647, 10, -3 }, { 5365, 10, -4 }, { 1502, 10, -3 }, { 8425, 10, -4 }, { 9217, 10, -4 }, { -15009, 10, -4 }, { -5257, 10, -4 }, { -12755, 10, -4 }, { -5236, 10, -4 }, { 19027, 10, -4 }, { 28454, 10, -4 }, { 33531, 10, -4 }, { 38993, 10, -4 }, { -14228, 10, -4 }, { 41392, 10, -4 }, { 52561, 10, -4 }, { -36461, 10, -4 }, { -11574, 10, -4 }, { 55141, 10, -4 }, { 60675, 10, -4 }, { -3875, 10, -3 }, { -45241, 10, -4 }, { -50004, 10, -4 }, { -56496, 10, -4 }, { -58877, 10, -4 }, { 4972, 10, -4 }, { 11822, 10, -4 }, { 15963, 10, -4 }, { 10302, 10, -4 }, { 14702, 10, -4 }, { -24619, 10, -4 }, { -1621, 10, -3 }, { -7369, 10, -4 }, { -5889, 10, -4 }, { 3716, 10, -3 }, { 56851, 10, -4 }, { -20708, 10, -4 }, { -7431, 10, -4 }, { -4387, 10, -4 }, { 61665, 10, -4 }, { 71399, 10, -4 }, { -31911, 10, -4 }, { -43493, 10, -4 }, { -51858, 10, -4 }, { -63404, 10, -4 }, { -67639, 10, -4 } }, y { { -462, 10, -4 }, { 3348, 10, -4 }, { -6628, 10, -4 }, { 9108, 10, -4 }, { 22335, 10, -4 }, { -8173, 10, -4 }, { 2613, 10, -4 }, { -22849, 10, -4 }, { 17068, 10, -4 }, { -1921, 10, -3 }, { -29495, 10, -4 }, { 5659, 10, -4 }, { 17137, 10, -4 }, { 19, 10, -4 }, { 1935, 10, -4 }, { -1835, 10, -4 }, { -73, 10, -3 }, { 27157, 10, -4 }, { -4374, 10, -4 }, { -2113, 10, -4 }, { 1048, 10, -4 }, { 41546, 10, -4 }, { -58, 10, -2 }, { -4679, 10, -4 }, { -485, 10, -3 }, { -952, 10, -4 }, { -12886, 10, -4 }, { -8988, 10, -4 }, { -14953, 10, -4 }, { -7137, 10, -4 }, { -24165, 10, -4 }, { -27134, 10, -4 }, { 20697, 10, -4 }, { 24024, 10, -4 }, { -20143, 10, -4 }, { -20957, 10, -4 }, { -31054, 10, -4 }, { -39173, 10, -4 }, { -5252, 10, -4 }, { -1262, 10, -4 }, { 47481, 10, -4 }, { 43526, 10, -4 }, { 45095, 10, -4 }, { -7804, 10, -4 }, { -5832, 10, -4 }, { -3312, 10, -4 }, { 3638, 10, -4 }, { -17534, 10, -4 }, { -10603, 10, -4 }, { -21212, 10, -4 } }, z { { 18302, 10, -4 }, { -25302, 10, -4 }, { -6677, 10, -4 }, { 48, 10, -3 }, { 2851, 10, -4 }, { -11729, 10, -4 }, { -603, 10, -3 }, { -8435, 10, -4 }, { -7314, 10, -4 }, { -4232, 10, -4 }, { -10058, 10, -4 }, { -3615, 10, -4 }, { -3737, 10, -4 }, { 8589, 10, -4 }, { -13371, 10, -4 }, { 9156, 10, -4 }, { -358, 10, -3 }, { 291, 10, -4 }, { 20229, 10, -4 }, { -58, 10, -2 }, { 2287, 10, -4 }, { 1952, 10, -4 }, { 18181, 10, -4 }, { 5284, 10, -4 }, { 14653, 10, -4 }, { -8291, 10, -4 }, { 16473, 10, -4 }, { -647, 10, -3 }, { 5913, 10, -4 }, { -22672, 10, -4 }, { 1891, 10, -4 }, { -15105, 10, -4 }, { -17612, 10, -4 }, { -843, 10, -4 }, { -9341, 10, -4 }, { 6511, 10, -4 }, { -20709, 10, -4 }, { -5005, 10, -4 }, { 3017, 10, -3 }, { -15719, 10, -4 }, { 82, 10, -3 }, { 1189, 10, -3 }, { -5507, 10, -4 }, { 2664, 10, -3 }, { 3952, 10, -4 }, { 22962, 10, -4 }, { -17988, 10, -4 }, { 26112, 10, -4 }, { -14693, 10, -4 }, { 7329, 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 "0049147700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1079399, 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 { 51, 10, 0 } }, { 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 18341319081572617688", "10076449 9 17846512409455177278", "10675989 125 17039778471077287981", "10906281 52 18264493889047540565", "1100329 8 18267585895732286679", "11115154 58 15693169626936176303", "11578080 2 17630332926707381689", "11796584 16 17167580501483860179", "11963148 33 18409442618058592511", "12035758 1 17917986209346160106", "12166972 35 17603868935535153461", "12236239 1 17894348873985878892", "12467345 10 17095522911234451643", "12553582 1 18340219561128040173", "12596602 18 17894629253972951288", "12633257 1 17774713268488240040", "12788726 201 18334305266095940568", "12930653 34 18198903595858654437", "13140716 1 18197781213693472967", "13540713 4 17984992487661742773", "13583140 156 16951425379974585717", "13782708 43 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18270978863919329049", "5104073 3 18128540353534181450", "5171179 24 17911808963763997031", "5265222 85 18272094886361408646", "57724786 102 16056300844058446336", "59755656 520 14476955705738039508", "9658208 31 17624998040102032625", "9896288 288 18193266391643534824" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57012, 10, -2 }, { 1218, 10, -2 }, { 276, 10, -2 }, { 167, 10, -2 }, { 21, 10, -2 }, { 23, 10, -1 }, { 27, 10, -2 }, { -498, 10, -2 }, { 428, 10, -2 }, { -244, 10, -2 }, { -35, 10, -2 }, { 126, 10, -2 }, { -44, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1300424, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2963, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "36", "1 -0.57", "10 0.37", "12 -0.07", "13 -0.18", "14 0.42", "15 0.42", "16 0.09", "17 0.09", "18 0.11", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.02", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.82", "39 0.15", "4 0.59", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.71", "50 0.15", "6 0.37", "7 0.12", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 18, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 5 acceptor", "5 3 6 8 10 11 rings", "5 4 5 12 13 18 rings", "5 7 14 15 16 17 rings", "6 16 17 19 20 23 24 rings", "6 21 25 26 27 28 29 rings", "6 3 6 7 9 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }