PC-Compounds ::= { { id { id cid 70467922 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 17, 47, 17, 5, 6, 8, 18, 5, 10, 11, 12, 19, 20, 7, 21, 22, 9, 23, 24, 25, 26, 27, 13, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 14, 39, 40, 15, 41, 42, 16, 43, 44, 17, 45, 46 }, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 5, top 6, bottom 8, below 18, 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 }, conformers { { x { { -52403, 10, -4 }, { -59859, 10, -4 }, { 34536, 10, -4 }, { 43291, 10, -4 }, { 39127, 10, -4 }, { 20216, 10, -4 }, { 8942, 10, -4 }, { 35935, 10, -4 }, { -4746, 10, -4 }, { 54583, 10, -4 }, { 48738, 10, -4 }, { 31672, 10, -4 }, { -16415, 10, -4 }, { -30348, 10, -4 }, { -41639, 10, -4 }, { -55341, 10, -4 }, { -56288, 10, -4 }, { 412, 10, -2 }, { 31449, 10, -4 }, { 47833, 10, -4 }, { 19218, 10, -4 }, { 18428, 10, -4 }, { 1027, 10, -3 }, { 909, 10, -3 }, { 30502, 10, -4 }, { 46464, 10, -4 }, { 32186, 10, -4 }, { -6294, 10, -4 }, { -4878, 10, -4 }, { 51088, 10, -4 }, { 58971, 10, -4 }, { 62666, 10, -4 }, { 41014, 10, -4 }, { 52103, 10, -4 }, { 57249, 10, -4 }, { 33767, 10, -4 }, { 22342, 10, -4 }, { 30188, 10, -4 }, { -14696, 10, -4 }, { -163, 10, -2 }, { -3205, 10, -3 }, { -30324, 10, -4 }, { -39663, 10, -4 }, { -41789, 10, -4 }, { -57875, 10, -4 }, { -63123, 10, -4 }, { -52877, 10, -4 } }, y { { 10137, 10, -4 }, { 18393, 10, -4 }, { -12054, 10, -4 }, { 1235, 10, -3 }, { -1687, 10, -4 }, { -9489, 10, -4 }, { -11208, 10, -4 }, { -26268, 10, -4 }, { -8741, 10, -4 }, { 10386, 10, -4 }, { 21117, 10, -4 }, { 19647, 10, -4 }, { -9815, 10, -4 }, { -7198, 10, -4 }, { -9006, 10, -4 }, { -5458, 10, -4 }, { 8894, 10, -4 }, { -11706, 10, -4 }, { -506, 10, -4 }, { -5872, 10, -4 }, { 104, 10, -4 }, { -1682, 10, -3 }, { -4169, 10, -4 }, { -21313, 10, -4 }, { -27473, 10, -4 }, { -28585, 10, -4 }, { -33689, 10, -4 }, { -15921, 10, -4 }, { 1255, 10, -4 }, { 582, 10, -3 }, { 20045, 10, -4 }, { 4191, 10, -4 }, { 22854, 10, -4 }, { 30884, 10, -4 }, { 1631, 10, -3 }, { 30397, 10, -4 }, { 18609, 10, -4 }, { 16393, 10, -4 }, { -2791, 10, -4 }, { -19858, 10, -4 }, { -13896, 10, -4 }, { 3031, 10, -4 }, { -2633, 10, -4 }, { -19378, 10, -4 }, { -12097, 10, -4 }, { -6988, 10, -4 }, { 19438, 10, -4 } }, z { { 14235, 10, -4 }, { -5555, 10, -4 }, { 3632, 10, -4 }, { -1631, 10, -4 }, { -6929, 10, -4 }, { 8884, 10, -4 }, { -1383, 10, -4 }, { -1962, 10, -4 }, { 504, 10, -3 }, { 8701, 10, -4 }, { -13054, 10, -4 }, { 5256, 10, -4 }, { -4832, 10, -4 }, { 977, 10, -4 }, { -9225, 10, -4 }, { -3424, 10, -4 }, { 1271, 10, -4 }, { 12304, 10, -4 }, { -14665, 10, -4 }, { -12184, 10, -4 }, { 1388, 10, -3 }, { 16887, 10, -4 }, { -9662, 10, -4 }, { -5599, 10, -4 }, { -11388, 10, -4 }, { -3916, 10, -4 }, { 5164, 10, -4 }, { 13187, 10, -4 }, { 956, 10, -3 }, { 18009, 10, -4 }, { 11488, 10, -4 }, { 4655, 10, -4 }, { -2063, 10, -3 }, { -9401, 10, -4 }, { -18006, 10, -4 }, { 594, 10, -3 }, { -376, 10, -4 }, { 15583, 10, -4 }, { -13089, 10, -4 }, { -9257, 10, -4 }, { 9493, 10, -4 }, { 4881, 10, -4 }, { -17931, 10, -4 }, { -12766, 10, -4 }, { 4926, 10, -4 }, { -10991, 10, -4 }, { 17315, 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 "0433415200000021" }, { 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 { 291103, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10378564 45 18131642162357546950", "10912923 1 18411974763551378459", "12596602 18 18259707787940598611", "13167372 99 18409163286242980648", "13955234 65 17749662983499221186", "1420 369 8862948281411288163", "14251732 16 18261114127753175651", "14251752 14 17274824640615898446", "14251764 30 8357443434624226056", "14366163 111 18412543214898586890", "14528608 73 18272650177306413663", "15183329 4 17632301172521617665", "15210252 30 18189057654528132468", "17834072 33 18272367594529002815", "17844677 252 18335423405297442663", "17959699 21 18409729556200678129", "18222031 100 13398628350929466811", "18785283 64 16154852303948107989", "20281389 69 18334574591285202549", "20621476 30 11023814090377342269", "20645477 56 17748823033719022623", "21150785 3 16056589997977933613", "22061861 79 12175621763665786153", "22289505 5 18342458140863713060", "23081809 10 17988918951797606727", "23402655 69 18342737455239914710", "23532345 1 18335423482670443370", "23559900 14 18272649004886596794", "23590187 198 9223235156848581951", "25122255 55 11455596734726620869", "270888 7 17972603453504048868", "2916195 48 18113054943980773099", "300161 21 18273208707638468299", "3004659 81 18131070386094059150", "34797466 226 16271927176771119545", "351380 3 9223240645558375440", "465052 167 7925637721862467688", "49783359 22 11097856294170474347", "5104073 3 17967812756186267491", "542803 24 18411135827568130823", "543358 83 18341895194983667522", "543368 44 18342173410391404329", "633830 44 18335413556727105383", "8272917 22 18413389817836515630", "90127 26 18114186285574354059", "960060 61 14045747049370611432" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33811, 10, -2 }, { 1667, 10, -2 }, { 235, 10, -2 }, { 105, 10, -2 }, { 185, 10, -1 }, { 12, 10, -2 }, { -2, 10, -2 }, { 856, 10, -2 }, { 72, 10, -2 }, { -235, 10, -2 }, { 23, 10, -2 }, { -21, 10, -2 }, { 28, 10, -2 }, { -82, 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 { 626461, 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 { 2129, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 33, 110, 54, 2, 21, 53, 82, 40, 42, 90, 83, 34, 44, 19, 13, 143, 51, 133, 43, 147, 139, 77, 8, 146, 102, 134, 89, 73, 141, 16, 116, 117, 65, 4, 37, 70, 67, 17, 145, 84, 55, 101, 39, 11, 15, 92, 57, 49, 130, 96, 1, 78, 64, 138, 12, 111, 23, 76, 132, 79, 103, 59, 50, 95, 99, 127, 107, 3, 137, 30, 144, 61, 88, 9, 120, 26, 94, 69, 148, 41, 123, 80, 5, 56, 125, 115, 114, 18, 104, 29, 31, 62, 142, 24, 7, 28, 151, 6, 38, 106, 22, 52, 128, 47, 131, 105, 10, 108, 149, 124, 14, 45, 118, 93, 113, 109, 91, 68, 27, 129, 97, 32, 36, 66, 60, 75, 86, 71, 72, 136, 63, 46, 150, 81, 140, 48, 74, 87, 85, 121, 20, 126, 122, 119, 25, 98, 58, 152, 35, 112, 135, 100 } } } } }, 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", "16 0.06", "17 0.66", "2 -0.57", "47 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 { 1, 10, 1 } }, { 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 8 hydrophobe", "3 1 2 17 anion", "4 4 10 11 12 hydrophobe" } } }, count { heavy-atom 17, 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 } } }