PC-Compounds ::= { { id { id cid 60193742 }, 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, 59, 60, 61, 62, 63 }, element { s, o, o, o, n, n, n, n, c, c, c, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 31, 31, 32, 33, 33, 33 }, aid2 { 30, 31, 21, 24, 58, 29, 33, 10, 14, 21, 17, 18, 25, 15, 23, 50, 30, 32, 10, 11, 12, 13, 34, 35, 15, 22, 17, 36, 37, 18, 38, 39, 15, 24, 40, 19, 20, 21, 41, 42, 43, 44, 45, 20, 46, 47, 48, 49, 23, 26, 27, 51, 52, 30, 53, 54, 28, 55, 29, 56, 29, 57, 32, 59, 60, 61, 62, 63 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 24, bottom 15, below 40, parity counterclockwise, 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, 59, 60, 61, 62, 63 }, conformers { { x { { -69975, 10, -4 }, { 1324, 10, -4 }, { 43936, 10, -4 }, { 32311, 10, -4 }, { 12485, 10, -4 }, { -31282, 10, -4 }, { 32789, 10, -4 }, { -53888, 10, -4 }, { -249, 10, -3 }, { 93, 10, -4 }, { 10677, 10, -4 }, { -13335, 10, -4 }, { -7682, 10, -4 }, { 25182, 10, -4 }, { 22789, 10, -4 }, { 24477, 10, -4 }, { -27241, 10, -4 }, { -21892, 10, -4 }, { 24018, 10, -4 }, { 2966, 10, -3 }, { 11716, 10, -4 }, { 13683, 10, -4 }, { 2755, 10, -3 }, { 30115, 10, -4 }, { -44854, 10, -4 }, { 6112, 10, -4 }, { 34089, 10, -4 }, { 12514, 10, -4 }, { 26301, 10, -4 }, { -55244, 10, -4 }, { -75119, 10, -4 }, { -6529, 10, -3 }, { 46471, 10, -4 }, { -8397, 10, -4 }, { 1274, 10, -4 }, { -10536, 10, -4 }, { -14127, 10, -4 }, { -7645, 10, -4 }, { -911, 10, -4 }, { 32783, 10, -4 }, { 31809, 10, -4 }, { -27411, 10, -4 }, { -34221, 10, -4 }, { -24944, 10, -4 }, { -21988, 10, -4 }, { 30967, 10, -4 }, { 14551, 10, -4 }, { 23861, 10, -4 }, { 40382, 10, -4 }, { 42633, 10, -4 }, { 24822, 10, -4 }, { 28884, 10, -4 }, { -46903, 10, -4 }, { -4601, 10, -3 }, { -4642, 10, -4 }, { 44858, 10, -4 }, { 6571, 10, -4 }, { 46889, 10, -4 }, { -84752, 10, -4 }, { -65948, 10, -4 }, { 51605, 10, -4 }, { 49455, 10, -4 }, { 49551, 10, -4 } }, y { { 3721, 10, -4 }, { 43234, 10, -4 }, { 16679, 10, -4 }, { -54319, 10, -4 }, { 24302, 10, -4 }, { 3316, 10, -4 }, { -672, 10, -3 }, { -14553, 10, -4 }, { 3862, 10, -4 }, { 17851, 10, -4 }, { -379, 10, -3 }, { -3441, 10, -4 }, { 5604, 10, -4 }, { 17074, 10, -4 }, { 2542, 10, -4 }, { 43013, 10, -4 }, { 2823, 10, -4 }, { 11285, 10, -4 }, { 52962, 10, -4 }, { 39257, 10, -4 }, { 36919, 10, -4 }, { -1751, 10, -3 }, { -19024, 10, -4 }, { 19662, 10, -4 }, { 8625, 10, -4 }, { -28841, 10, -4 }, { -31227, 10, -4 }, { -41109, 10, -4 }, { -42276, 10, -4 }, { -1585, 10, -4 }, { -12612, 10, -4 }, { -20859, 10, -4 }, { -54864, 10, -4 }, { 24591, 10, -4 }, { 16712, 10, -4 }, { -3619, 10, -4 }, { -13937, 10, -4 }, { -4115, 10, -4 }, { 12034, 10, -4 }, { 2047, 10, -3 }, { 45016, 10, -4 }, { 1281, 10, -3 }, { -3362, 10, -4 }, { 11106, 10, -4 }, { 21798, 10, -4 }, { 61269, 10, -4 }, { 5531, 10, -3 }, { 32386, 10, -4 }, { 38345, 10, -4 }, { -478, 10, -3 }, { 13575, 10, -4 }, { 30211, 10, -4 }, { 11129, 10, -4 }, { 1793, 10, -3 }, { -28225, 10, -4 }, { -3145, 10, -3 }, { -49764, 10, -4 }, { 18443, 10, -4 }, { -15316, 10, -4 }, { -31639, 10, -4 }, { -4853, 10, -3 }, { -52596, 10, -4 }, { -65179, 10, -4 } }, z { { 5203, 10, -4 }, { -2987, 10, -4 }, { 22231, 10, -4 }, { -6801, 10, -4 }, { 4806, 10, -4 }, { -4371, 10, -4 }, { 4097, 10, -4 }, { -3486, 10, -4 }, { 2911, 10, -4 }, { 957, 10, -3 }, { 2737, 10, -4 }, { 11226, 10, -4 }, { -11588, 10, -4 }, { 7437, 10, -4 }, { 4927, 10, -4 }, { -6114, 10, -4 }, { 9731, 10, -4 }, { -12353, 10, -4 }, { -17337, 10, -4 }, { -19687, 10, -4 }, { -1256, 10, -4 }, { -221, 10, -4 }, { 91, 10, -3 }, { 21669, 10, -4 }, { -5629, 10, -4 }, { -3943, 10, -4 }, { -1181, 10, -4 }, { -6075, 10, -4 }, { -4662, 10, -4 }, { -1821, 10, -4 }, { 6153, 10, -4 }, { 1095, 10, -4 }, { -5192, 10, -4 }, { 8161, 10, -4 }, { 20429, 10, -4 }, { 2184, 10, -3 }, { 8229, 10, -4 }, { -16715, 10, -4 }, { -17357, 10, -4 }, { 328, 10, -4 }, { 1643, 10, -4 }, { 14272, 10, -4 }, { 15502, 10, -4 }, { -22891, 10, -4 }, { -9232, 10, -4 }, { -16993, 10, -4 }, { -22042, 10, -4 }, { -25729, 10, -4 }, { -20909, 10, -4 }, { 5325, 10, -4 }, { 29084, 10, -4 }, { 24349, 10, -4 }, { -1613, 10, -3 }, { 82, 10, -4 }, { -5294, 10, -4 }, { -59, 10, -4 }, { -8903, 10, -4 }, { 31325, 10, -4 }, { 10234, 10, -4 }, { 511, 10, -4 }, { -12507, 10, -4 }, { 51, 10, -2 }, { -7198, 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 "03967BCE00000001" }, { 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 { 768786, 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 { 66148, 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 { "10258939 38 18118107088415477770", "10319688 140 18409173242225092783", "10411042 1 18195248806339323407", "10483366 6 18264225732880615868", "11014199 57 17976826385080363998", "11445158 3 17970042634507843004", "11763715 3 17903944178501372982", "12788726 201 17325209524461290971", "13617811 41 18336555928703447022", "13692114 37 17835790173228619579", "13757389 114 16895132794035183237", "13785724 45 18197507225192834623", "13911987 19 18190770642351630412", "140371 6 18408045095639352616", "14114211 80 17831880297106765621", "14790565 3 17762059135309143719", "14863182 85 18340199795367219224", "15250474 111 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17981325590967922063", "9658208 31 17622167188196506985", "9831232 110 18408605855940038111" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64544, 10, -2 }, { 1264, 10, -2 }, { 784, 10, -2 }, { 141, 10, -2 }, { 3343, 10, -2 }, { 22, 10, -1 }, { 26, 10, -2 }, { 779, 10, -2 }, { 131, 10, -2 }, { -1601, 10, -2 }, { -394, 10, -2 }, { -133, 10, -2 }, { -143, 10, -2 }, { 56, 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 { 1393588, 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 { 36, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 28, 9, 27, 7, 23, 11, 31, 19, 6, 16, 25, 10, 29, 15, 4, 24, 13, 17, 2, 26, 8, 30, 14, 18, 3, 21, 20, 12, 5, 22 } } } } }, 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 { "42", "1 -0.08", "10 0.3", "11 -0.18", "14 0.48", "15 -0.33", "16 -0.1", "17 0.27", "18 0.27", "19 -0.2", "2 -0.57", "20 -0.2", "21 0.63", "23 -0.15", "24 0.28", "25 0.45", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.68", "30 0.2", "31 -0.11", "32 0.08", "33 0.28", "4 -0.36", "41 0.1", "46 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.66", "50 0.27", "55 0.15", "56 0.15", "57 0.15", "58 0.4", "59 0.15", "6 -0.81", "60 0.15", "7 0.03", "8 -0.57", "9 0.18" } }, { 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 { 82, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "5 1 8 30 31 32 rings", "5 7 11 15 22 23 rings", "6 22 23 26 27 28 29 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 17 18 rings" } } }, count { heavy-atom 33, 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 1 } } }