PC-Compounds ::= { { id { id cid 70702458 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { s, s, o, o, o, o, o, o, n, n, n, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 4, 4, 5, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 18, 18, 18, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 16, 21, 3, 6, 7, 24, 13, 19, 22, 19, 28, 12, 18, 19, 17, 21, 21, 28, 46, 13, 14, 30, 16, 31, 15, 32, 33, 17, 34, 35, 17, 20, 36, 37, 23, 38, 39, 25, 26, 27, 40, 41, 42, 43, 44, 45, 47, 48, 49, 50, 51, 52, 53, 54, 55, 29, 56, 57, 58 }, order { single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 14, below 30, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 16, below 31, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 29908, 10, -4 }, { 2286, 10, -4 }, { -1774, 10, -4 }, { -40982, 10, -4 }, { -23538, 10, -4 }, { -797, 10, -4 }, { 15247, 10, -4 }, { 64281, 10, -4 }, { -20142, 10, -4 }, { 34785, 10, -4 }, { 53773, 10, -4 }, { -6029, 10, -4 }, { 245, 10, -3 }, { -2745, 10, -4 }, { 12003, 10, -4 }, { 16722, 10, -4 }, { 21138, 10, -4 }, { -2601, 10, -3 }, { -27864, 10, -4 }, { -31254, 10, -4 }, { 40431, 10, -4 }, { -49624, 10, -4 }, { -37179, 10, -4 }, { -10135, 10, -4 }, { -49693, 10, -4 }, { -44389, 10, -4 }, { -636, 10, -2 }, { 64763, 10, -4 }, { 77968, 10, -4 }, { -3498, 10, -4 }, { 1248, 10, -4 }, { -9243, 10, -4 }, { -374, 10, -3 }, { 13311, 10, -4 }, { 1469, 10, -3 }, { -18442, 10, -4 }, { -34164, 10, -4 }, { -23159, 10, -4 }, { -38893, 10, -4 }, { -4559, 10, -3 }, { -29672, 10, -4 }, { -40815, 10, -4 }, { -8728, 10, -4 }, { -8966, 10, -4 }, { -19972, 10, -4 }, { 55881, 10, -4 }, { -58157, 10, -4 }, { -40803, 10, -4 }, { -50652, 10, -4 }, { -52075, 10, -4 }, { -41768, 10, -4 }, { -3562, 10, -3 }, { -70828, 10, -4 }, { -63483, 10, -4 }, { -67178, 10, -4 }, { 85991, 10, -4 }, { 79984, 10, -4 }, { 77661, 10, -4 } }, y { { -5862, 10, -4 }, { -2641, 10, -3 }, { -12525, 10, -4 }, { 1186, 10, -4 }, { -1677, 10, -4 }, { -25328, 10, -4 }, { -30848, 10, -4 }, { 11831, 10, -4 }, { 8972, 10, -4 }, { 9772, 10, -4 }, { -77, 10, -3 }, { 11404, 10, -4 }, { -168, 10, -4 }, { 13932, 10, -4 }, { 17895, 10, -4 }, { 1703, 10, -4 }, { 9625, 10, -4 }, { 13623, 10, -4 }, { 246, 10, -3 }, { 27899, 10, -4 }, { 193, 10, -3 }, { -5331, 10, -4 }, { 32894, 10, -4 }, { -36546, 10, -4 }, { 2742, 10, -4 }, { -19481, 10, -4 }, { -5747, 10, -4 }, { 4095, 10, -4 }, { -1272, 10, -4 }, { 20651, 10, -4 }, { -41, 10, -3 }, { 2163, 10, -3 }, { 4838, 10, -4 }, { 28415, 10, -4 }, { 16993, 10, -4 }, { 12859, 10, -4 }, { 6915, 10, -4 }, { 34645, 10, -4 }, { 28513, 10, -4 }, { 26623, 10, -4 }, { 32803, 10, -4 }, { 43153, 10, -4 }, { -36351, 10, -4 }, { -46738, 10, -4 }, { -32682, 10, -4 }, { -7147, 10, -4 }, { -23, 10, -3 }, { 1449, 10, -4 }, { 13466, 10, -4 }, { -25602, 10, -4 }, { -24337, 10, -4 }, { -20104, 10, -4 }, { -10618, 10, -4 }, { -11118, 10, -4 }, { 438, 10, -3 }, { 1838, 10, -4 }, { 2626, 10, -4 }, { -12198, 10, -4 } }, z { { 11915, 10, -4 }, { 9967, 10, -4 }, { 244, 10, -3 }, { -1852, 10, -4 }, { -16341, 10, -4 }, { 24082, 10, -4 }, { 5253, 10, -4 }, { -14718, 10, -4 }, { 4208, 10, -4 }, { -8168, 10, -4 }, { 2299, 10, -4 }, { 2374, 10, -4 }, { 8188, 10, -4 }, { -12522, 10, -4 }, { -14546, 10, -4 }, { 4256, 10, -4 }, { -6167, 10, -4 }, { 16777, 10, -4 }, { -5597, 10, -4 }, { 15804, 10, -4 }, { 767, 10, -4 }, { -11233, 10, -4 }, { 28904, 10, -4 }, { 2355, 10, -4 }, { -24206, 10, -4 }, { -13649, 10, -4 }, { -5093, 10, -4 }, { -5211, 10, -4 }, { -283, 10, -4 }, { 7756, 10, -4 }, { 1908, 10, -3 }, { -16847, 10, -4 }, { -1851, 10, -3 }, { -11734, 10, -4 }, { -25131, 10, -4 }, { 24674, 10, -4 }, { 19704, 10, -4 }, { 1277, 10, -3 }, { 7959, 10, -4 }, { 32025, 10, -4 }, { 3687, 10, -3 }, { 2776, 10, -3 }, { -8468, 10, -4 }, { 6096, 10, -4 }, { 507, 10, -3 }, { 9938, 10, -4 }, { -30513, 10, -4 }, { -3043, 10, -3 }, { -22141, 10, -4 }, { -1852, 10, -3 }, { -4182, 10, -4 }, { -20137, 10, -4 }, { -11718, 10, -4 }, { 446, 10, -3 }, { -2902, 10, -4 }, { -703, 10, -3 }, { 9731, 10, -4 }, { 46, 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 "0436D57A00000001" }, { 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 { 622236, 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 { 45756, 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 { "10906281 52 17241325751059507229", "11135609 187 18261105279682410148", "11421498 54 18343578530649249155", "12107698 1 17561360703682994376", "12236239 1 18411698776972906612", "12592029 89 17676754406089141227", "12788726 201 17917422074630513913", "13540713 5 18054783988667594171", "13583140 156 15936415554404818312", "13782708 43 15985099721833086692", "13911987 19 17894907434171507100", "13947920 75 18342170098824205410", "14068700 675 18271519905386978133", "14294032 229 17986962847824898345", "14713325 29 15554182366948059945", "14931854 50 18265593537966798543", "15420108 30 18054233124546714201", "15849732 13 17168142360510170710", "17138139 8 18195787782122876431", "17492 54 17895174637146459847", "18681886 176 18115296890680850837", "20691752 17 18042700394301030150", "20775438 99 16255566693086030287", "21033650 10 17701008537613821252", "21792961 116 15864073127379946688", "23559900 14 18197209463621392960", "23569917 315 18333733503282046394", "23576562 1 17024037140990112350", "25147074 1 18197774410655031211", "266924 1 18270960133956924985", "283562 15 18188204291543911820", "3633792 109 18334568062091491917", "484989 97 17899135190137052963", "5104073 3 11527409047909485606", "563151 97 18261951830537172005", "6009941 240 14405198265684796795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55435, 10, -2 }, { 1429, 10, -2 }, { 318, 10, -2 }, { 207, 10, -2 }, { 1771, 10, -2 }, { 118, 10, -2 }, { -44, 10, -2 }, { -183, 10, -2 }, { 564, 10, -2 }, { -319, 10, -2 }, { -235, 10, -2 }, { -215, 10, -2 }, { -78, 10, -2 }, { -328, 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 { 1113345, 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 { 3297, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 28, 42, 132, 64, 118, 46, 117, 94, 125, 73, 123, 102, 45, 111, 59, 122, 134, 85, 95, 10, 106, 119, 20, 131, 63, 103, 56, 107, 105, 130, 135, 25, 98, 33, 70, 48, 127, 43, 137, 9, 116, 76, 49, 40, 37, 12, 6, 100, 58, 97, 82, 110, 88, 114, 44, 79, 113, 136, 108, 57, 51, 5, 60, 133, 121, 39, 78, 19, 104, 21, 84, 41, 99, 24, 11, 92, 62, 126, 15, 109, 128, 17, 86, 18, 91, 101, 34, 29, 120, 89, 93, 96, 66, 30, 90, 129, 52, 124, 27, 50, 22, 68, 75, 83, 77, 53, 65, 71, 14, 69, 74, 16, 55, 61, 112, 80, 67, 13, 32, 47, 36, 54, 72, 8, 38, 23, 87, 35, 31, 7, 2, 4, 115, 3, 26, 81 } } } } }, 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 { "24", "1 -0.08", "10 -0.57", "11 -0.49", "12 0.3", "13 0.46", "15 0.18", "16 -0.14", "17 0.05", "18 0.3", "19 0.78", "2 1.38", "21 0.44", "22 0.28", "24 0.11", "28 0.57", "29 0.06", "3 -0.46", "4 -0.43", "46 0.37", "5 -0.57", "6 -0.65", "7 -0.65", "8 -0.57", "9 -0.66" } }, { 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 { 108, 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 { "9", "1 11 donor", "1 23 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 22 25 26 27 hydrophobe", "5 1 10 16 17 21 rings", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }