PC-Compounds ::= { { id { id cid 71627311 }, 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 13 }, aid2 { 8, 10, 10, 11, 5, 11, 22, 6, 10, 14, 8, 15, 16, 9, 12, 13, 17, 18, 19, 11, 20, 21, 23, 24, 25, 26, 27, 28 }, order { single, single, double, 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 } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 10, below 14, parity clockwise, 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 }, conformers { { x { { 36562, 10, -4 }, { 20437, 10, -4 }, { -10735, 10, -4 }, { 2084, 10, -4 }, { 14775, 10, -4 }, { 22741, 10, -4 }, { -34865, 10, -4 }, { 36936, 10, -4 }, { -21555, 10, -4 }, { 23746, 10, -4 }, { -9741, 10, -4 }, { -46204, 10, -4 }, { -3418, 10, -3 }, { 13604, 10, -4 }, { 20903, 10, -4 }, { 20484, 10, -4 }, { -37088, 10, -4 }, { 40482, 10, -4 }, { 43848, 10, -4 }, { -2229, 10, -3 }, { -19506, 10, -4 }, { 1866, 10, -4 }, { -44548, 10, -4 }, { -55807, 10, -4 }, { -47024, 10, -4 }, { -31619, 10, -4 }, { -43838, 10, -4 }, { -26729, 10, -4 } }, y { { 5044, 10, -4 }, { 21202, 10, -4 }, { -12819, 10, -4 }, { -386, 10, -4 }, { -238, 10, -3 }, { -13677, 10, -4 }, { -1035, 10, -4 }, { -9246, 10, -4 }, { -2276, 10, -4 }, { 9448, 10, -4 }, { -5811, 10, -4 }, { 207, 10, -3 }, { 9868, 10, -4 }, { -3698, 10, -4 }, { -14347, 10, -4 }, { -23452, 10, -4 }, { -10569, 10, -4 }, { -11995, 10, -4 }, { -13237, 10, -4 }, { -10165, 10, -4 }, { 7112, 10, -4 }, { 5042, 10, -4 }, { 11602, 10, -4 }, { 2664, 10, -4 }, { -5777, 10, -4 }, { 19578, 10, -4 }, { 10908, 10, -4 }, { 7544, 10, -4 } }, z { { -1742, 10, -4 }, { 428, 10, -4 }, { 1134, 10, -3 }, { -3517, 10, -4 }, { 2787, 10, -4 }, { -3296, 10, -4 }, { -35, 10, -4 }, { -822, 10, -4 }, { -7605, 10, -4 }, { 295, 10, -4 }, { 1306, 10, -4 }, { -9828, 10, -4 }, { 10689, 10, -4 }, { 13601, 10, -4 }, { -14098, 10, -4 }, { 1061, 10, -4 }, { 4919, 10, -4 }, { 9167, 10, -4 }, { -8298, 10, -4 }, { -15192, 10, -4 }, { -12902, 10, -4 }, { -12104, 10, -4 }, { -14963, 10, -4 }, { -4596, 10, -4 }, { -17423, 10, -4 }, { 6312, 10, -4 }, { 15754, 10, -4 }, { 18356, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0444F22F00000001" }, { 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 { 161988, 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 { 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 { "10130415 120 18335419041615827882", "10608611 8 18261954158145448845", "11471102 20 18410008832227960254", "12162725 195 18202285796979039585", "124424 183 18259987059071513330", "12932764 1 17531236270966739859", "14144814 61 18341897372278768627", "14251717 144 18342454811810709574", "14252887 29 10665221514955210668", "15442244 35 18127417739408850880", "17802600 8 18412537695981909193", "18186145 218 18408041788740796403", "19107657 47 18408321073284225121", "200 152 18060695091942952071", "20201158 50 18409168800996890794", "20279233 1 17530684299229263035", "20606313 2 18411134740740581220", "20645477 70 18338794520337792438", "20711983 171 17632581505174183977", "21119208 17 17917707998370306447", "21486144 27 18187921832554804253", "22485316 2 8502374417045285115", "23402539 116 17632569427894835917", "23402655 69 18341609304617104957", "69090 78 18409724080249712231", "93112 12 18342738550234925239" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 24494, 10, -2 }, { 821, 10, -2 }, { 14, 10, -1 }, { 91, 10, -2 }, { 37, 10, -1 }, { 46, 10, -2 }, { -9, 10, -2 }, { 65, 10, -2 }, { 113, 10, -2 }, { -103, 10, -2 }, { -11, 10, -2 }, { 81, 10, -2 }, { -5, 10, -2 }, { -23, 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 { 484814, 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 { 1476, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 23, 26, 18, 24, 22, 11, 7, 28, 9, 5, 12, 17, 16, 21, 27, 13, 25, 3, 20, 4, 15, 14, 8, 6, 2, 19, 10 } } } } }, 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 { "10", "1 -0.43", "10 0.66", "11 0.57", "2 -0.57", "22 0.37", "3 -0.57", "4 -0.73", "5 0.36", "8 0.28", "9 0.06" } }, { 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 { 48, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "3 7 12 13 hydrophobe", "5 1 5 6 8 10 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }