PC-Compounds ::= { { id { id cid 70543169 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 7, 5, 7, 8, 12, 21, 13, 38, 39, 10, 11, 23, 7, 9, 12, 24, 13, 25, 26, 14, 15, 27, 28, 29, 30, 31, 32, 16, 33, 34, 17, 35, 18, 36, 19, 37, 20, 40, 20, 41, 22, 42, 43, 22, 44, 45 }, order { double, single, single, 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, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 12, below 24, 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 }, conformers { { x { { 5712, 10, -4 }, { 2168, 10, -3 }, { -5326, 10, -4 }, { 29425, 10, -4 }, { 33196, 10, -4 }, { -2769, 10, -4 }, { 8486, 10, -4 }, { 2494, 10, -3 }, { -14891, 10, -4 }, { 33116, 10, -4 }, { 33353, 10, -4 }, { -6418, 10, -4 }, { 26069, 10, -4 }, { -1582, 10, -3 }, { -25021, 10, -4 }, { -10572, 10, -4 }, { -26881, 10, -4 }, { -36081, 10, -4 }, { -13811, 10, -4 }, { -37011, 10, -4 }, { -8561, 10, -4 }, { -12814, 10, -4 }, { 42405, 10, -4 }, { 659, 10, -4 }, { 34366, 10, -4 }, { 17575, 10, -4 }, { 42395, 10, -4 }, { 3239, 10, -3 }, { 24848, 10, -4 }, { 42624, 10, -4 }, { 32839, 10, -4 }, { 25056, 10, -4 }, { 16792, 10, -4 }, { 33928, 10, -4 }, { -7991, 10, -4 }, { -24559, 10, -4 }, { -11332, 10, -4 }, { 29771, 10, -4 }, { 2203, 10, -3 }, { -276, 10, -2 }, { -4395, 10, -3 }, { -1711, 10, -3 }, { -45617, 10, -4 }, { -7616, 10, -4 }, { -15288, 10, -4 } }, y { { -9664, 10, -4 }, { -3102, 10, -4 }, { 1956, 10, -3 }, { -2506, 10, -4 }, { -6756, 10, -4 }, { -532, 10, -4 }, { -4882, 10, -4 }, { 2539, 10, -4 }, { -9787, 10, -4 }, { -21714, 10, -4 }, { 1344, 10, -4 }, { 14215, 10, -4 }, { -834, 10, -3 }, { -21073, 10, -4 }, { -6938, 10, -4 }, { 21286, 10, -4 }, { -29514, 10, -4 }, { -15377, 10, -4 }, { 34709, 10, -4 }, { -26664, 10, -4 }, { 32631, 10, -4 }, { 40566, 10, -4 }, { -4511, 10, -4 }, { -1869, 10, -4 }, { 8108, 10, -4 }, { 10057, 10, -4 }, { -24653, 10, -4 }, { -27497, 10, -4 }, { -24782, 10, -4 }, { -514, 10, -4 }, { 12076, 10, -4 }, { -1107, 10, -4 }, { -14079, 10, -4 }, { -15454, 10, -4 }, { -23434, 10, -4 }, { 1641, 10, -4 }, { 16639, 10, -4 }, { -9862, 10, -4 }, { 388, 10, -3 }, { -38308, 10, -4 }, { -13187, 10, -4 }, { 40595, 10, -4 }, { -33241, 10, -4 }, { 36718, 10, -4 }, { 51011, 10, -4 } }, z { { 17723, 10, -4 }, { 2328, 10, -4 }, { 10917, 10, -4 }, { -3422, 10, -3 }, { 10536, 10, -4 }, { -2878, 10, -4 }, { 6666, 10, -4 }, { -10717, 10, -4 }, { -1771, 10, -4 }, { 1341, 10, -3 }, { 23438, 10, -4 }, { -1452, 10, -4 }, { -21295, 10, -4 }, { -9913, 10, -4 }, { 7385, 10, -4 }, { -1262, 10, -3 }, { -8901, 10, -4 }, { 8398, 10, -4 }, { -10988, 10, -4 }, { 255, 10, -4 }, { 12117, 10, -4 }, { 1584, 10, -4 }, { 5017, 10, -4 }, { -13177, 10, -4 }, { -9906, 10, -4 }, { -13647, 10, -4 }, { 18441, 10, -4 }, { 4136, 10, -4 }, { 19882, 10, -4 }, { 28973, 10, -4 }, { 21296, 10, -4 }, { 30132, 10, -4 }, { -22175, 10, -4 }, { -18529, 10, -4 }, { -17069, 10, -4 }, { 14013, 10, -4 }, { -22392, 10, -4 }, { -41265, 10, -4 }, { -37124, 10, -4 }, { -15233, 10, -4 }, { 15556, 10, -4 }, { -19496, 10, -4 }, { 1052, 10, -4 }, { 22122, 10, -4 }, { 309, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434674100000001" }, { 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 { 538736, 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 { 35521, 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 { "10165383 225 17264452783885090265", "10369192 42 16844445128392625544", "11578080 2 17702124507640275408", "12160290 23 18267029358138579917", "12553582 1 18337110193283760763", "12643181 29 17547846362176420482", "12788726 201 18262534618643482727", "12930653 34 18196345088800247698", "133893 2 17688299510251304871", "13583140 156 17628032843087795250", "13681431 1 17979930619716700173", "14004458 79 18410571773354174221", "14022347 108 18267607838451481807", "14178342 30 17972293158979998346", "14181834 199 17765422532857206111", "14617773 55 17895484639189942148", "14787075 74 17826494841876539000", "14955137 171 17836411277213191675", "15420108 30 17196842001522349081", "15664445 248 18197230345393410902", "16752209 62 18264491689469825527", "16945 1 18339088072936053841", "1813 80 18269283528658388959", "20600515 1 18201154468260149211", "21330990 113 17770816461961897195", "21524375 3 17617358598719729161", "21731228 192 17689142414351869513", "22112679 90 18335427884705551003", "2255824 54 17760083317140730891", "22907989 373 18265632991061073733", "23419403 2 17760324019782177269", "23557571 272 18341888593618842582", "23559900 14 17131008579684802314", "23598288 3 18189055291614864690", "3091708 16 10143490109433947369", "376196 1 16693806271082487504", "4409770 3 18193254339843884879", "458136 41 17188440178266954921", "474 4 17183614937275810337", "497634 4 16480841984447470860", "5845 1 12470937388177891981", "59554788 281 17551218576420721440", "621550 5 17200835217569735054", "6442390 28 17767703667392975625", "6992083 37 17535740802997522546", "7164475 11 18260263010620145286", "7364860 26 17552367982889043253", "81228 2 18411984620215999057", "90316 7 18412257346376093331", "9841814 1 18120937475789516027", "9981440 41 17125591161641197610" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43194, 10, -2 }, { 576, 10, -2 }, { 439, 10, -2 }, { 222, 10, -2 }, { 168, 10, -2 }, { 47, 10, -1 }, { -129, 10, -2 }, { -542, 10, -2 }, { 79, 10, -2 }, { -428, 10, -2 }, { -1, 10, -2 }, { 274, 10, -2 }, { -22, 10, -2 }, { -27, 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 { 899857, 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 { 2426, 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, 12, 89, 59, 93, 102, 42, 91, 11, 71, 85, 20, 88, 96, 49, 22, 70, 67, 92, 48, 24, 63, 25, 74, 97, 106, 95, 30, 26, 19, 60, 15, 79, 83, 46, 47, 101, 90, 45, 73, 55, 75, 44, 109, 52, 65, 16, 98, 14, 41, 43, 17, 34, 72, 18, 107, 103, 51, 36, 39, 10, 84, 7, 56, 23, 9, 80, 64, 62, 27, 29, 21, 68, 28, 61, 69, 40, 50, 108, 86, 66, 105, 3, 104, 13, 94, 99, 37, 38, 100, 57, 53, 5, 33, 76, 81, 58, 87, 2, 31, 35, 32, 6, 77, 78, 4, 54, 8, 82 } } } } }, 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 { "31", "1 -0.57", "12 0.17", "13 0.27", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.66", "20 -0.15", "21 0.16", "22 -0.15", "3 -0.62", "35 0.15", "36 0.15", "37 0.15", "38 0.36", "39 0.36", "4 -0.99", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 0.3", "6 0.35", "7 0.57", "8 0.3", "9 -0.14" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 5 10 11 hydrophobe", "6 3 12 16 19 21 22 rings", "6 9 14 15 17 18 20 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }