PC-Compounds ::= { { id { id cid 53384710 }, 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 }, element { cl, cl, s, s, 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, 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, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 25, 26, 21, 22, 21, 18, 20, 11, 12, 15, 9, 13, 14, 18, 45, 19, 20, 21, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 16, 17, 38, 39, 40, 41, 42, 43, 44, 19, 46, 47, 22, 23, 24, 48, 25, 26, 27, 28, 29, 49, 29, 50, 51 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single } }, stereo { planar { left 22, ltop 3, lbottom 20, right 23, rtop 24, rbottom 48, parity same, type planar } }, 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 }, conformers { { x { { -40346, 10, -4 }, { -61602, 10, -4 }, { -27692, 10, -4 }, { -2959, 10, -4 }, { 12893, 10, -4 }, { -14806, 10, -4 }, { 67078, 10, -4 }, { 39107, 10, -4 }, { 28586, 10, -4 }, { -7113, 10, -4 }, { 5731, 10, -3 }, { 60661, 10, -4 }, { 45486, 10, -4 }, { 48839, 10, -4 }, { 78334, 10, -4 }, { 85238, 10, -4 }, { 8808, 10, -3 }, { 15857, 10, -4 }, { 5799, 10, -4 }, { -16389, 10, -4 }, { -11406, 10, -4 }, { -28791, 10, -4 }, { -39305, 10, -4 }, { -51894, 10, -4 }, { -53165, 10, -4 }, { -62538, 10, -4 }, { -65081, 10, -4 }, { -74455, 10, -4 }, { -75725, 10, -4 }, { 61655, 10, -4 }, { 53651, 10, -4 }, { 57243, 10, -4 }, { 67468, 10, -4 }, { 38217, 10, -4 }, { 4893, 10, -3 }, { 52504, 10, -4 }, { 44046, 10, -4 }, { 74897, 10, -4 }, { 94767, 10, -4 }, { 79343, 10, -4 }, { 87472, 10, -4 }, { 97518, 10, -4 }, { 84376, 10, -4 }, { 90527, 10, -4 }, { 3055, 10, -3 }, { 5348, 10, -4 }, { 8997, 10, -4 }, { -3908, 10, -3 }, { -66248, 10, -4 }, { -82852, 10, -4 }, { -85002, 10, -4 } }, y { { -29469, 10, -4 }, { 21004, 10, -4 }, { 427, 10, -3 }, { 13676, 10, -4 }, { -3188, 10, -4 }, { 11614, 10, -4 }, { -3849, 10, -4 }, { 3083, 10, -4 }, { 11917, 10, -4 }, { 13518, 10, -4 }, { -9088, 10, -4 }, { -1297, 10, -4 }, { 538, 10, -4 }, { 8329, 10, -4 }, { -1305, 10, -3 }, { -15204, 10, -4 }, { -7504, 10, -4 }, { 7849, 10, -4 }, { 19013, 10, -4 }, { 10268, 10, -4 }, { 10995, 10, -4 }, { 4801, 10, -4 }, { 872, 10, -4 }, { -4636, 10, -4 }, { -18369, 10, -4 }, { 3884, 10, -4 }, { -23583, 10, -4 }, { -133, 10, -3 }, { -15064, 10, -4 }, { -10096, 10, -4 }, { -18982, 10, -4 }, { -10649, 10, -4 }, { 363, 10, -3 }, { -3958, 10, -4 }, { 991, 10, -3 }, { 18214, 10, -4 }, { 9586, 10, -4 }, { -22849, 10, -4 }, { -20446, 10, -4 }, { -21444, 10, -4 }, { -5705, 10, -4 }, { -1308, 10, -3 }, { -8519, 10, -4 }, { 3013, 10, -4 }, { 21234, 10, -4 }, { 24531, 10, -4 }, { 26009, 10, -4 }, { 1598, 10, -4 }, { -34258, 10, -4 }, { 5161, 10, -4 }, { -19123, 10, -4 } }, z { { -5763, 10, -4 }, { -3811, 10, -4 }, { 1457, 10, -3 }, { 28878, 10, -4 }, { -7723, 10, -4 }, { -20588, 10, -4 }, { 662, 10, -4 }, { -11, 10, -2 }, { 387, 10, -4 }, { 1574, 10, -4 }, { 1029, 10, -3 }, { -12297, 10, -4 }, { 11853, 10, -4 }, { -10729, 10, -4 }, { -843, 10, -4 }, { 12595, 10, -4 }, { -11184, 10, -4 }, { -3203, 10, -4 }, { -1352, 10, -4 }, { -8526, 10, -4 }, { 14712, 10, -4 }, { -2537, 10, -4 }, { -9747, 10, -4 }, { -4393, 10, -4 }, { -2303, 10, -4 }, { -1444, 10, -4 }, { 2737, 10, -4 }, { 3595, 10, -4 }, { 5688, 10, -4 }, { 20285, 10, -4 }, { 7225, 10, -4 }, { -16935, 10, -4 }, { -1931, 10, -3 }, { 18734, 10, -4 }, { 16448, 10, -4 }, { -7622, 10, -4 }, { -20519, 10, -4 }, { -4439, 10, -4 }, { 11207, 10, -4 }, { 19385, 10, -4 }, { 17587, 10, -4 }, { -10891, 10, -4 }, { -21437, 10, -4 }, { -9296, 10, -4 }, { 3928, 10, -4 }, { -10813, 10, -4 }, { 642, 10, -3 }, { -20601, 10, -4 }, { 4428, 10, -4 }, { 5949, 10, -4 }, { 9613, 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 "032E960600000001" }, { 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 { 597285, 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 { 45671, 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 { "10 15 15698277811871450296", "10299344 5 18113338604657916220", "106641 1 13542462086236268621", "10670039 82 14418124098183490143", "10674148 151 18040995142293089393", "11135926 11 18410284792572898879", "11524674 6 17704071824385217783", "117089 54 17390801325263573347", "11991303 11 13479141224019115945", "12166972 35 18336548308387328900", "12539745 222 18343587326906165537", "13540713 4 15552785935763145028", "13540713 5 15431977100135572273", "13668630 136 18409449164072781766", "13782708 43 18199463445552498207", "13885169 127 18410011005328963885", "13911987 19 14273447094611231761", "14068700 675 18333170570012225564", "14420673 8 18410575132762768247", "14856354 85 18334294284592305159", "14931854 50 15791724192292497260", "15183329 4 15791726403889425176", "15188451 53 18202567272266960880", "15198563 99 15430304811758653263", "15230672 131 18409726257967163667", "15352257 5 18409448085461445206", "15419008 91 18270098176596712344", "1577012 14 14490460946447153716", "15961568 22 8646500626234810155", "1818759 1 18341337730141593214", "18643901 69 18187367618575672503", "2026 5 18410854395747555515", "21150785 3 14996283621795496574", "21267235 1 18411139138871657292", "21756936 100 8574426504803797241", "21792934 111 16487254357049661681", "22224240 67 13686297976056047828", "23522609 53 17824006500808251685", "23559900 14 18199743829660581857", "23576562 1 12252485382895098979", "24771293 8 12823296810274262377", "3004659 81 18040996263142162812", "3178227 256 17632856439279524318", "3383291 50 17346320418635536311", "4107672 100 18041554755210006645", "5265222 85 18268156542403902031", "5381727 24 17988926692125025231", "54039377 194 17894635885582070531", "559249 180 18410572895084345831", "57527585 21 12398228982758798571", "58083652 198 16558458756024110945", "5937810 71 12613020670709031479", "6009941 240 18201157655505885633", "636775 72 10951780668489514339", "9953998 17 14764343842701930887" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57658, 10, -2 }, { 2661, 10, -2 }, { 221, 10, -2 }, { 164, 10, -2 }, { 339, 10, -1 }, { 95, 10, -2 }, { -7, 10, -1 }, { 1577, 10, -2 }, { 5, 10, -2 }, { -325, 10, -2 }, { -22, 10, -2 }, { 97, 10, -2 }, { -65, 10, -2 }, { -3, 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 { 1169463, 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 { 3399, 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, 13, 6, 18, 20, 12, 7, 9, 17, 10, 8, 14, 3, 2, 21, 11, 5, 22, 19, 15, 4, 16 } } } } }, 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 { "32", "1 -0.18", "10 -0.42", "11 0.27", "12 0.27", "13 0.27", "14 0.27", "15 0.27", "18 0.57", "19 0.36", "2 -0.18", "20 0.62", "21 0.58", "22 0.12", "23 -0.18", "24 0.03", "25 0.18", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.24", "4 -0.38", "45 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.57", "7 -0.81", "8 -0.55", "9 -0.42" } }, { 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 { 76, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "3 15 16 17 hydrophobe", "5 3 10 20 21 22 rings", "6 24 25 26 27 28 29 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }