PC-Compounds ::= { { id { id cid 65280180 }, 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 }, element { s, n, n, n, 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, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20 }, aid2 { 4, 9, 5, 8, 24, 9, 13, 13, 6, 7, 21, 9, 22, 23, 11, 12, 10, 25, 26, 15, 27, 28, 16, 29, 17, 30, 14, 18, 31, 32, 33, 34, 35, 19, 38, 19, 39, 20, 36, 37, 40, 41, 42, 43 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 21, 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 }, conformers { { x { { 19695, 10, -4 }, { -25588, 10, -4 }, { 20001, 10, -4 }, { 34275, 10, -4 }, { -12054, 10, -4 }, { -2468, 10, -4 }, { -11761, 10, -4 }, { -33368, 10, -4 }, { 12004, 10, -4 }, { -47556, 10, -4 }, { -2808, 10, -4 }, { -20449, 10, -4 }, { 32313, 10, -4 }, { 43354, 10, -4 }, { -55953, 10, -4 }, { -2543, 10, -4 }, { -20184, 10, -4 }, { 42034, 10, -4 }, { -11231, 10, -4 }, { 42288, 10, -4 }, { -8576, 10, -4 }, { -3109, 10, -4 }, { -5526, 10, -4 }, { -25334, 10, -4 }, { -2868, 10, -3 }, { -33922, 10, -4 }, { -52388, 10, -4 }, { -473, 10, -2 }, { 3982, 10, -4 }, { -27408, 10, -4 }, { 43566, 10, -4 }, { 53021, 10, -4 }, { -66073, 10, -4 }, { -56731, 10, -4 }, { -51587, 10, -4 }, { 32735, 10, -4 }, { 50312, 10, -4 }, { 4425, 10, -4 }, { -26917, 10, -4 }, { -11019, 10, -4 }, { 51255, 10, -4 }, { 33491, 10, -4 }, { 42333, 10, -4 } }, y { { 4358, 10, -4 }, { -12089, 10, -4 }, { -15116, 10, -4 }, { 1725, 10, -4 }, { -7577, 10, -4 }, { -1214, 10, -3 }, { 7424, 10, -4 }, { -13433, 10, -4 }, { -8791, 10, -4 }, { -18064, 10, -4 }, { 12856, 10, -4 }, { 15767, 10, -4 }, { -8799, 10, -4 }, { -13796, 10, -4 }, { -1934, 10, -3 }, { 26631, 10, -4 }, { 29542, 10, -4 }, { -9609, 10, -4 }, { 34973, 10, -4 }, { 5481, 10, -4 }, { -12537, 10, -4 }, { -23039, 10, -4 }, { -7786, 10, -4 }, { -21134, 10, -4 }, { -20744, 10, -4 }, { -3882, 10, -4 }, { -10938, 10, -4 }, { -27761, 10, -4 }, { 6487, 10, -4 }, { 11877, 10, -4 }, { -24751, 10, -4 }, { -10356, 10, -4 }, { -22673, 10, -4 }, { -9732, 10, -4 }, { -26633, 10, -4 }, { -13602, 10, -4 }, { -1405, 10, -3 }, { 30857, 10, -4 }, { 36045, 10, -4 }, { 45699, 10, -4 }, { 9855, 10, -4 }, { 10255, 10, -4 }, { 7938, 10, -4 } }, z { { -1974, 10, -3 }, { -6313, 10, -4 }, { -353, 10, -3 }, { -11959, 10, -4 }, { -3405, 10, -4 }, { -14632, 10, -4 }, { -1029, 10, -4 }, { 5945, 10, -4 }, { -11834, 10, -4 }, { 2735, 10, -4 }, { 8185, 10, -4 }, { -8063, 10, -4 }, { -4016, 10, -4 }, { 4357, 10, -4 }, { 15352, 10, -4 }, { 10367, 10, -4 }, { -5882, 10, -4 }, { 19141, 10, -4 }, { 3333, 10, -4 }, { 20985, 10, -4 }, { 5781, 10, -4 }, { -15831, 10, -4 }, { -24241, 10, -4 }, { -11019, 10, -4 }, { 12652, 10, -4 }, { 11298, 10, -4 }, { -4059, 10, -4 }, { -2384, 10, -4 }, { 13792, 10, -4 }, { -15443, 10, -4 }, { 3839, 10, -4 }, { 469, 10, -4 }, { 12846, 10, -4 }, { 20539, 10, -4 }, { 22251, 10, -4 }, { 23365, 10, -4 }, { 24792, 10, -4 }, { 17546, 10, -4 }, { -11389, 10, -4 }, { 5024, 10, -4 }, { 16483, 10, -4 }, { 16562, 10, -4 }, { 31655, 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 "03E418B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 202776, 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 { 40595, 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 { "12035758 1 18341615880992913001", "12553582 1 18342180015682237247", "12596602 18 17894903028231361080", "12788726 201 18261407649326875651", "12824470 246 17603861187229547778", "12892183 10 18265316362362789130", "133893 2 17767105880906484431", "13583140 156 17845075287174931742", "14178342 30 18117555128882796614", "15342168 16 15697714912967324994", "15420108 30 17342376624702257997", "15806764 133 17489032548612251692", "17492 89 18335143034033024498", "1813 80 18339928224684800443", "18222031 100 18130235951247081167", "20510252 161 18341342101700674414", "20600515 1 17988086711299452759", "21069387 34 16660366961058353762", "21304303 282 17684337609195662093", "21521239 73 12757421800358091955", "23366157 5 17686623846119974983", "23419403 2 18264469845482852141", "23503958 25 18130784521797265792", "23557571 272 18271254811019486479", "23559900 14 18196374706546489670", "23845131 108 17479472136027164353", "3187 122 18338221709287009520", "33382 64 16732993067396550163", "3886686 26 17470435240777915810", "5283268 108 18342742952491981865", "6049 1 17631462167987776630", "633830 44 14261343679118153838", "69474 34 18201438116701035219", "7164475 11 18263375719232251638", "7495541 125 18119263998049974331", "7615 1 17895485730428231380", "81228 2 18052289261245427287", "84936 182 16831776155331420560", "90316 7 18343860039194569711", "9981440 41 17555426471639150298" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4005, 10, -1 }, { 91, 10, -1 }, { 325, 10, -2 }, { 183, 10, -2 }, { 172, 10, -2 }, { 32, 10, -1 }, { -25, 10, -2 }, { -776, 10, -2 }, { -519, 10, -2 }, { 332, 10, -2 }, { -61, 10, -2 }, { -165, 10, -2 }, { -16, 10, -2 }, { 87, 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 { 803106, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2377, 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 { 1, 55, 57, 46, 83, 24, 35, 16, 71, 61, 60, 84, 40, 33, 91, 36, 26, 6, 94, 29, 22, 14, 42, 88, 52, 85, 79, 66, 77, 41, 23, 12, 49, 3, 53, 28, 56, 8, 68, 70, 38, 75, 80, 44, 11, 93, 65, 47, 72, 63, 82, 45, 78, 58, 4, 31, 43, 87, 48, 18, 25, 39, 37, 19, 90, 20, 54, 74, 34, 73, 13, 81, 10, 51, 7, 64, 89, 92, 86, 27, 2, 62, 9, 50, 15, 59, 76, 32, 17, 69, 30, 5, 21, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 0.18", "11 -0.15", "12 -0.15", "13 0.34", "14 0.18", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.9", "24 0.36", "29 0.15", "3 -0.57", "30 0.15", "38 0.15", "39 0.15", "4 -0.51", "40 0.15", "5 0.41", "6 0.18", "7 -0.14", "8 0.27", "9 0.2" } }, { 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 { "8", "1 15 hydrophobe", "1 2 cation", "1 2 donor", "1 20 hydrophobe", "1 3 acceptor", "3 3 4 13 cation", "5 1 3 4 9 13 rings", "6 7 11 12 16 17 19 rings" } } }, count { heavy-atom 20, 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 3 } } }