PC-Compounds ::= { { id { id cid 70326004 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 6, 8, 25, 11, 36, 37, 15, 17, 6, 7, 21, 22, 11, 23, 9, 10, 24, 12, 26, 27, 28, 29, 30, 31, 32, 33, 13, 14, 15, 16, 17, 34, 18, 19, 35, 38, 20, 39, 20, 40, 41 }, order { 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, double, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 2, top 11, bottom 5, below 23, 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 }, conformers { { x { { 27613, 10, -4 }, { 11609, 10, -4 }, { 40336, 10, -4 }, { -37716, 10, -4 }, { 33271, 10, -4 }, { 25398, 10, -4 }, { 27786, 10, -4 }, { 2779, 10, -4 }, { 3606, 10, -3 }, { 278, 10, -2 }, { 3095, 10, -3 }, { -11483, 10, -4 }, { -19693, 10, -4 }, { -16393, 10, -4 }, { -32923, 10, -4 }, { -15023, 10, -4 }, { -29467, 10, -4 }, { -41075, 10, -4 }, { -23392, 10, -4 }, { -36434, 10, -4 }, { 4374, 10, -3 }, { 33507, 10, -4 }, { 25732, 10, -4 }, { 17474, 10, -4 }, { 11076, 10, -4 }, { 318, 10, -3 }, { 6064, 10, -4 }, { 35856, 10, -4 }, { 32072, 10, -4 }, { 46514, 10, -4 }, { 24686, 10, -4 }, { 20827, 10, -4 }, { 37775, 10, -4 }, { -10322, 10, -4 }, { -4914, 10, -4 }, { 43109, 10, -4 }, { 44859, 10, -4 }, { -33848, 10, -4 }, { -51333, 10, -4 }, { -1975, 10, -3 }, { -43033, 10, -4 } }, y { { -25511, 10, -4 }, { -447, 10, -3 }, { -21319, 10, -4 }, { -13064, 10, -4 }, { 6442, 10, -4 }, { -393, 10, -3 }, { 20845, 10, -4 }, { -1004, 10, -3 }, { 30109, 10, -4 }, { 26185, 10, -4 }, { -17994, 10, -4 }, { -10731, 10, -4 }, { 606, 10, -4 }, { -23137, 10, -4 }, { -1037, 10, -4 }, { 13309, 10, -4 }, { -23756, 10, -4 }, { 10229, 10, -4 }, { 24405, 10, -4 }, { 22859, 10, -4 }, { 6315, 10, -4 }, { 3362, 10, -4 }, { -1176, 10, -4 }, { 21059, 10, -4 }, { -9762, 10, -4 }, { -4258, 10, -4 }, { -20134, 10, -4 }, { 26669, 10, -4 }, { 40307, 10, -4 }, { 30491, 10, -4 }, { 36686, 10, -4 }, { 20638, 10, -4 }, { 25526, 10, -4 }, { -32115, 10, -4 }, { 1498, 10, -3 }, { -1493, 10, -3 }, { -304, 10, -2 }, { -33182, 10, -4 }, { 9284, 10, -4 }, { 34206, 10, -4 }, { 31463, 10, -4 } }, z { { -8142, 10, -4 }, { -2203, 10, -4 }, { 10519, 10, -4 }, { -584, 10, -3 }, { -5451, 10, -4 }, { 2707, 10, -4 }, { -4507, 10, -4 }, { 7914, 10, -4 }, { -13464, 10, -4 }, { 9825, 10, -4 }, { 99, 10, -3 }, { 314, 10, -3 }, { 2471, 10, -4 }, { -664, 10, -4 }, { -2141, 10, -4 }, { 6251, 10, -4 }, { -5045, 10, -4 }, { -2803, 10, -4 }, { 5488, 10, -4 }, { 955, 10, -4 }, { -2125, 10, -4 }, { -15999, 10, -4 }, { 13314, 10, -4 }, { -8236, 10, -4 }, { -10899, 10, -4 }, { 17235, 10, -4 }, { 10728, 10, -4 }, { -2386, 10, -3 }, { -13259, 10, -4 }, { -10216, 10, -4 }, { 10054, 10, -4 }, { 16173, 10, -4 }, { 14297, 10, -4 }, { -311, 10, -4 }, { 9843, 10, -4 }, { 17902, 10, -4 }, { 10426, 10, -4 }, { -8158, 10, -4 }, { -6321, 10, -4 }, { 8413, 10, -4 }, { 326, 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 "043116F400000001" }, { 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 { 493298, 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 { 40626, 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 { "10498660 4 18194686096972525644", "10616163 171 18341054115558824166", "10756046 5 18411704287484226806", "12173636 292 18413101780096470581", "12403260 363 18339914927329161623", "12633257 1 18268151963452137116", "13140716 1 18410295779040609041", "13583140 156 17604716530493774979", "14250199 8 18408608036901981930", "14790565 3 18342745066666216729", "15442244 35 18337670815491008018", "17492 89 18411138043286543559", "17980427 23 18127946699386866978", "18186145 218 17821722819330234907", "19930381 70 17907573980123235777", "21501502 16 18411419522620544136", "21524375 3 18118408337141770763", "22393880 68 18270409398822084308", "2255824 54 18260548914119828826", "22749437 52 18409724092828665364", "23227448 37 18411416168652090837", "23366157 5 18186518826270143282", "23402539 116 18056462968381768711", "23558518 356 18335419084180723403", "23559900 14 18271800203452673546", "312423 11 18410302418690965139", "345986 75 16810932803924935378", "4280585 95 17911540705224258342", "474 4 17895474833895870724", "5104073 3 18410293614377183259", "53777708 50 18410295834564161522", "67856867 119 18337663217883733128", "7097593 13 18263916640588873746", "7364860 26 18413107277807512074", "74978 22 18410297969263095386", "7832392 63 18266177236468837010", "84936 182 18338516447470500184", "9709674 26 18413673499851546286", "9971528 1 18197212551908496530", "9981440 41 17973442393422931200" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39078, 10, -2 }, { 853, 10, -2 }, { 379, 10, -2 }, { 96, 10, -2 }, { 99, 10, -2 }, { 63, 10, -2 }, { -2, 10, -2 }, { 172, 10, -2 }, { -117, 10, -2 }, { 171, 10, -2 }, { -22, 10, -2 }, { 63, 10, -2 }, { 23, 10, -2 }, { -125, 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 { 818867, 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 { 2207, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 90, 109, 111, 80, 28, 61, 112, 85, 63, 38, 79, 65, 19, 40, 47, 73, 95, 34, 14, 66, 107, 57, 93, 37, 87, 94, 11, 77, 103, 6, 110, 33, 62, 16, 96, 58, 74, 72, 50, 41, 27, 9, 91, 26, 106, 56, 44, 29, 4, 43, 97, 82, 113, 48, 76, 3, 25, 89, 42, 55, 30, 20, 64, 22, 84, 2, 13, 17, 101, 24, 39, 51, 45, 53, 71, 49, 35, 10, 15, 7, 31, 69, 23, 32, 99, 5, 88, 8, 46, 59, 104, 52, 75, 81, 86, 92, 70, 83, 78, 108, 12, 18, 36, 105, 60, 68, 102, 100, 54, 98, 67, 21 } } } } }, 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 -0.57", "11 0.57", "12 -0.14", "14 -0.15", "15 0.31", "16 -0.15", "17 0.16", "18 -0.15", "19 -0.15", "2 -0.9", "20 -0.15", "25 0.36", "3 -0.8", "34 0.15", "35 0.15", "36 0.37", "37 0.37", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "6 0.33", "8 0.41" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "3 7 9 10 hydrophobe", "6 13 15 16 18 19 20 rings", "6 4 12 13 14 15 17 rings" } } }, count { heavy-atom 20, 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 3 } } }