PC-Compounds ::= { { id { id cid 62740429 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13 }, aid2 { 12, 35, 12, 5, 7, 8, 12, 6, 9, 10, 11, 6, 14, 15, 16, 17, 13, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 5, top 7, bottom 8, below 12, 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 }, conformers { { x { { -15454, 10, -4 }, { -19229, 10, -4 }, { -12852, 10, -4 }, { 27147, 10, -4 }, { 1832, 10, -4 }, { 12523, 10, -4 }, { -22641, 10, -4 }, { -14179, 10, -4 }, { 28462, 10, -4 }, { 31016, 10, -4 }, { 36916, 10, -4 }, { -16091, 10, -4 }, { -37452, 10, -4 }, { 2466, 10, -4 }, { 3922, 10, -4 }, { 12175, 10, -4 }, { 10129, 10, -4 }, { -19968, 10, -4 }, { -21349, 10, -4 }, { -11594, 10, -4 }, { -7787, 10, -4 }, { -24373, 10, -4 }, { 22975, 10, -4 }, { 38945, 10, -4 }, { 2474, 10, -3 }, { 29481, 10, -4 }, { 416, 10, -2 }, { 25286, 10, -4 }, { 36398, 10, -4 }, { 47269, 10, -4 }, { 34551, 10, -4 }, { -40676, 10, -4 }, { -39723, 10, -4 }, { -43476, 10, -4 }, { -1768, 10, -3 } }, y { { 15871, 10, -4 }, { 18114, 10, -4 }, { -4016, 10, -4 }, { -408, 10, -4 }, { -6496, 10, -4 }, { 1483, 10, -4 }, { -1222, 10, -3 }, { -8534, 10, -4 }, { 2881, 10, -4 }, { -15188, 10, -4 }, { 8361, 10, -4 }, { 10992, 10, -4 }, { -1084, 10, -3 }, { -4006, 10, -4 }, { -17224, 10, -4 }, { -1152, 10, -4 }, { 12173, 10, -4 }, { -22854, 10, -4 }, { -9249, 10, -4 }, { -19118, 10, -4 }, { -2723, 10, -4 }, { -714, 10, -3 }, { -4178, 10, -4 }, { 2482, 10, -4 }, { 12963, 10, -4 }, { -18281, 10, -4 }, { -16803, 10, -4 }, { -21937, 10, -4 }, { 6076, 10, -4 }, { 6832, 10, -4 }, { 18985, 10, -4 }, { -39, 10, -3 }, { -15077, 10, -4 }, { -16279, 10, -4 }, { 25418, 10, -4 } }, z { { -12192, 10, -4 }, { 9931, 10, -4 }, { 1543, 10, -4 }, { -321, 10, -4 }, { -3092, 10, -4 }, { 4597, 10, -4 }, { -7379, 10, -4 }, { 16235, 10, -4 }, { -15289, 10, -4 }, { 1753, 10, -4 }, { 7679, 10, -4 }, { 462, 10, -4 }, { -3926, 10, -4 }, { -13746, 10, -4 }, { -2267, 10, -4 }, { 15229, 10, -4 }, { 4009, 10, -4 }, { -6869, 10, -4 }, { -17867, 10, -4 }, { 17378, 10, -4 }, { 22958, 10, -4 }, { 19987, 10, -4 }, { -21602, 10, -4 }, { -18475, 10, -4 }, { -17419, 10, -4 }, { 12153, 10, -4 }, { -619, 10, -4 }, { -4684, 10, -4 }, { 18382, 10, -4 }, { 4432, 10, -4 }, { 642, 10, -3 }, { -4066, 10, -4 }, { 5894, 10, -4 }, { -1128, 10, -3 }, { -12545, 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 "03BD57CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 31092, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35628, 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 { "12162725 195 17967532380847173756", "12932764 1 18272382957584666666", "13024252 1 17312822676019060739", "13296908 3 16558757784600393502", "15775835 57 18272653463083092930", "16945 1 18338247079632056954", "187816 3 17822281431704329859", "200 152 18411409644095835439", "20653085 51 16987726675256795393", "21501502 16 18338802204149919946", "21524375 3 17832151519753427785", "22802520 49 17345486881362726372", "228727 97 18260542333976424979", "23402539 116 18189319307576040111", "23557571 272 18131636703217035136", "3248919 1 17822015319751589130", "369184 2 18131069320445725922", "5084963 1 18260261923887755502", "58051976 100 18341615850068435102", "74978 22 17916874495747801258", "8030462 33 18334866021500343566", "81228 2 18259706687759317105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2558, 10, -1 }, { 624, 10, -2 }, { 159, 10, -2 }, { 128, 10, -2 }, { 221, 10, -2 }, { 34, 10, -2 }, { 1, 10, -2 }, { -89, 10, -2 }, { -42, 10, -2 }, { -63, 10, -2 }, { 5, 10, -2 }, { 3, 10, -2 }, { 1, 10, -1 }, { -11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 482557, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1604, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 51, 37, 55, 5, 24, 56, 66, 3, 63, 53, 49, 58, 68, 64, 6, 25, 17, 41, 34, 8, 61, 57, 65, 31, 39, 36, 38, 10, 26, 21, 9, 32, 52, 20, 44, 4, 15, 67, 50, 54, 33, 28, 43, 35, 40, 42, 45, 60, 11, 13, 29, 18, 30, 14, 2, 19, 7, 27, 62, 12, 59, 23, 48, 47, 16, 22, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 -0.65", "12 0.66", "2 -0.57", "3 0.06", "35 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 8 hydrophobe", "3 1 2 12 anion", "4 4 9 10 11 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 13, 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 } } }