PC-Compounds ::= { { id { id cid 71477772 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17 }, aid2 { 7, 10, 13, 18, 18, 5, 6, 7, 19, 8, 20, 21, 9, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 11, 12, 13, 32, 15, 33, 14, 15, 16, 34, 17, 35, 18, 36 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { 16246, 10, -4 }, { -25954, 10, -4 }, { -46189, 10, -4 }, { 37849, 10, -4 }, { 44954, 10, -4 }, { 40085, 10, -4 }, { 22939, 10, -4 }, { 60007, 10, -4 }, { 34948, 10, -4 }, { 3046, 10, -4 }, { -484, 10, -3 }, { -2484, 10, -4 }, { -1823, 10, -3 }, { -23912, 10, -4 }, { -15935, 10, -4 }, { -37942, 10, -4 }, { -45189, 10, -4 }, { -394, 10, -2 }, { 42082, 10, -4 }, { 43143, 10, -4 }, { 40658, 10, -4 }, { 50777, 10, -4 }, { 35302, 10, -4 }, { 18718, 10, -4 }, { 21876, 10, -4 }, { 64575, 10, -4 }, { 64554, 10, -4 }, { 62494, 10, -4 }, { 39846, 10, -4 }, { 37016, 10, -4 }, { 24138, 10, -4 }, { -1023, 10, -4 }, { 3658, 10, -4 }, { -20043, 10, -4 }, { -42403, 10, -4 }, { -55666, 10, -4 } }, y { { 6999, 10, -4 }, { -13913, 10, -4 }, { -23762, 10, -4 }, { -2244, 10, -4 }, { -15431, 10, -4 }, { 9142, 10, -4 }, { -501, 10, -3 }, { -14032, 10, -4 }, { 6338, 10, -4 }, { 8021, 10, -4 }, { -3431, 10, -4 }, { 20551, 10, -4 }, { -2146, 10, -4 }, { 1026, 10, -3 }, { 2169, 10, -3 }, { 10867, 10, -4 }, { -323, 10, -4 }, { -13576, 10, -4 }, { 1372, 10, -4 }, { -22724, 10, -4 }, { -19743, 10, -4 }, { 11493, 10, -4 }, { 18307, 10, -4 }, { -95, 10, -2 }, { -12181, 10, -4 }, { -9355, 10, -4 }, { -23904, 10, -4 }, { -8068, 10, -4 }, { -2387, 10, -4 }, { 14916, 10, -4 }, { 4683, 10, -4 }, { -13323, 10, -4 }, { 29493, 10, -4 }, { 31535, 10, -4 }, { 20511, 10, -4 }, { 5, 10, -3 } }, z { { 10275, 10, -4 }, { 142, 10, -3 }, { -2841, 10, -4 }, { 4157, 10, -4 }, { 533, 10, -4 }, { -6047, 10, -4 }, { 6678, 10, -4 }, { -1221, 10, -4 }, { -20101, 10, -4 }, { 6723, 10, -4 }, { 585, 10, -3 }, { 3983, 10, -4 }, { 2218, 10, -4 }, { -551, 10, -4 }, { 351, 10, -4 }, { -4281, 10, -4 }, { -5016, 10, -4 }, { -213, 10, -3 }, { 13635, 10, -4 }, { 8532, 10, -4 }, { -8583, 10, -4 }, { -6622, 10, -4 }, { -2378, 10, -4 }, { -2406, 10, -4 }, { 1491, 10, -3 }, { 7556, 10, -4 }, { -2545, 10, -4 }, { -10046, 10, -4 }, { -24514, 10, -4 }, { -26586, 10, -4 }, { -20188, 10, -4 }, { 8175, 10, -4 }, { 4654, 10, -4 }, { -1744, 10, -4 }, { -6446, 10, -4 }, { -7792, 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 "0442AA0C00000001" }, { 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 { 528652, 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 { 30474, 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 { "10616163 171 18340765940364858579", "11128504 68 17748829639283239212", "11458722 379 18336261267196033515", "11543360 7 16588018052479063145", "12032990 46 18341607157397110081", "12236239 1 18040999514469186220", "12670546 177 18113617889043063468", "12892183 10 12391516398943733693", "12916754 54 18341896281705417168", "12969540 114 14706926258825431843", "13288520 33 18342174444855959067", "13675066 3 14333415544593746169", "14123255 352 8430319038883726691", "14251751 18 18343019978468317958", "14252887 29 15841834422154502078", "14386348 63 17418092092357544358", "14790565 3 17979921514930378225", "15196674 1 18411416228312082392", "15209294 21 9727638319129314161", "17804303 29 18272367616167246281", "17870717 6 18341899532599975838", "18186145 218 16081092588775128240", "18915474 69 18334576858331570116", "19862831 5 17894629249229590992", "200 152 18260830380279342232", "20281475 54 18342178872988554873", "20300324 65 18409450263046514688", "20374829 77 18413384324050623786", "20432913 95 15626503886773695284", "20671657 53 18271527580119048313", "20871999 31 18333726931764707137", "21267235 1 18410013247892391891", "212916 134 7997697445650572245", "22950370 63 18411142476087535619", "23175994 123 17060337444445761769", "23402539 116 18335698313084353006", "23403322 49 18341610408370932819", "23557571 272 18059010554351555904", "23559900 14 18340476816552443592", "3004659 81 18260544511646286666", "335352 9 18412257312617793605", "4214541 1 18338796711034409032", "465052 167 18128822017901123919", "474 4 16588314937957057940", "5104073 3 18131064918436492896", "5352402 22 16343994614752744884", "559249 180 18264483980035456938", "633830 44 16660650630668524000", "67856867 119 18333731351787565532", "7495541 125 17917424342056709224", "7808743 9 8430016665070680046", "9709674 26 18336825419597522186" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35282, 10, -2 }, { 1159, 10, -2 }, { 208, 10, -2 }, { 103, 10, -2 }, { 742, 10, -2 }, { 14, 10, -2 }, { 37, 10, -2 }, { 612, 10, -2 }, { 275, 10, -2 }, { -137, 10, -2 }, { 5, 10, -2 }, { 88, 10, -2 }, { -24, 10, -2 }, { -58, 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 { 73433, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2013, 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, 21, 108, 106, 99, 39, 68, 36, 13, 60, 72, 96, 80, 26, 31, 51, 10, 64, 38, 28, 110, 35, 98, 43, 91, 29, 113, 55, 4, 25, 7, 73, 84, 17, 44, 105, 42, 88, 69, 66, 24, 9, 20, 104, 97, 94, 40, 81, 85, 70, 33, 82, 41, 76, 45, 11, 32, 61, 111, 22, 71, 16, 101, 102, 34, 100, 48, 114, 23, 90, 56, 2, 57, 83, 15, 79, 112, 50, 95, 109, 87, 77, 93, 54, 92, 86, 65, 14, 12, 49, 47, 89, 75, 63, 3, 30, 78, 27, 5, 74, 6, 37, 62, 8, 19, 46, 58, 18, 107, 53, 67, 52, 103, 59 } } } } }, 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 { "18", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 0.08", "14 0.03", "15 -0.15", "16 -0.18", "17 -0.14", "18 0.71", "2 -0.23", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "7 0.28" } }, { 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 { "6", "1 1 acceptor", "1 3 acceptor", "1 8 hydrophobe", "1 9 hydrophobe", "6 10 11 12 13 14 15 rings", "6 2 13 14 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }