PC-Compounds ::= { { id { id cid 52540265 }, 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 }, element { s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 7, 9, 11, 19, 13, 22, 12, 23, 19, 8, 9, 8, 16, 17, 11, 14, 15, 19, 26, 27, 13, 14, 18, 28, 18, 29, 20, 31, 21, 32, 30, 21, 33, 34, 24, 35, 36, 37, 38, 39, 25, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { 39924, 10, -4 }, { 7335, 10, -4 }, { -51718, 10, -4 }, { -28627, 10, -4 }, { -2755, 10, -4 }, { 33599, 10, -4 }, { 48728, 10, -4 }, { 43911, 10, -4 }, { 30718, 10, -4 }, { -16021, 10, -4 }, { 20196, 10, -4 }, { -28379, 10, -4 }, { -39965, 10, -4 }, { -16407, 10, -4 }, { -27607, 10, -4 }, { 5915, 10, -3 }, { 49747, 10, -4 }, { -39579, 10, -4 }, { -3279, 10, -4 }, { 64749, 10, -4 }, { 60124, 10, -4 }, { -5777, 10, -3 }, { -16351, 10, -4 }, { -65911, 10, -4 }, { -63814, 10, -4 }, { 21412, 10, -4 }, { 20852, 10, -4 }, { -7216, 10, -4 }, { -27469, 10, -4 }, { -48539, 10, -4 }, { 62813, 10, -4 }, { 46211, 10, -4 }, { 72825, 10, -4 }, { 64601, 10, -4 }, { -50154, 10, -4 }, { -64358, 10, -4 }, { -12814, 10, -4 }, { -876, 10, -3 }, { -18385, 10, -4 }, { -7403, 10, -3 }, { -5586, 10, -3 }, { -70102, 10, -4 } }, y { { -95, 10, -2 }, { -15613, 10, -4 }, { 4353, 10, -4 }, { 14063, 10, -4 }, { -36249, 10, -4 }, { -3157, 10, -4 }, { 3345, 10, -4 }, { 5305, 10, -4 }, { -113, 10, -2 }, { -16583, 10, -4 }, { -21681, 10, -4 }, { 2416, 10, -4 }, { -2456, 10, -4 }, { -4648, 10, -4 }, { -21455, 10, -4 }, { 11125, 10, -4 }, { 15418, 10, -4 }, { -14392, 10, -4 }, { -24103, 10, -4 }, { 21065, 10, -4 }, { 232, 10, -2 }, { 8747, 10, -4 }, { 18344, 10, -4 }, { 20933, 10, -4 }, { 32822, 10, -4 }, { -29123, 10, -4 }, { -26893, 10, -4 }, { -1313, 10, -4 }, { -30732, 10, -4 }, { -18352, 10, -4 }, { 9514, 10, -4 }, { 17172, 10, -4 }, { 272, 10, -2 }, { 30978, 10, -4 }, { 10815, 10, -4 }, { 831, 10, -4 }, { 11274, 10, -4 }, { 20485, 10, -4 }, { 27776, 10, -4 }, { 19969, 10, -4 }, { 34315, 10, -4 }, { 41306, 10, -4 } }, z { { 12856, 10, -4 }, { -875, 10, -4 }, { 3382, 10, -4 }, { 15439, 10, -4 }, { -2389, 10, -4 }, { -11331, 10, -4 }, { 5453, 10, -4 }, { -7525, 10, -4 }, { -1447, 10, -4 }, { 5, 10, -4 }, { -1981, 10, -4 }, { 8376, 10, -4 }, { 2329, 10, -4 }, { 7215, 10, -4 }, { -6043, 10, -4 }, { 10749, 10, -4 }, { -15462, 10, -4 }, { -4879, 10, -4 }, { -1229, 10, -4 }, { 2684, 10, -4 }, { -10254, 10, -4 }, { -8763, 10, -4 }, { 21308, 10, -4 }, { -5931, 10, -4 }, { -11689, 10, -4 }, { 5984, 10, -4 }, { -11613, 10, -4 }, { 119, 10, -2 }, { -11703, 10, -4 }, { -958, 10, -3 }, { 20842, 10, -4 }, { -25583, 10, -4 }, { 6591, 10, -4 }, { -1638, 10, -3 }, { -16395, 10, -4 }, { -12509, 10, -4 }, { 2889, 10, -3 }, { 13706, 10, -4 }, { 26486, 10, -4 }, { 1229, 10, -4 }, { -18905, 10, -4 }, { -9215, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0321B36900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 74483, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40673, 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 18202570600697985634", "10554248 39 18270387283555702359", "10670039 82 18271822232915038468", "10906281 52 17774167786984527763", "117089 54 9799408961965772477", "12422481 6 17168144486413299237", "12596602 18 18040717017222025938", "12633257 1 14273749451080749111", "13782708 43 12031492282139612437", "13911987 19 18060134302991064055", "14117953 113 18337671915234926820", "14123256 34 8502377749808206936", "14251764 30 10663814183195403773", "14420673 8 9007065673301180669", "14739800 52 18129086983619128610", "14767858 380 18202271520935126423", "14931854 50 17989492905088059920", "15575132 122 18410296904248414457", "1813 80 11095890375828092978", "19427546 20 18270676588985910631", "20058555 10 18336262332823072861", "20511986 3 18409438211484144672", "20715895 44 18335699382473323893", "21049683 271 18343298198477061825", "21298829 104 18408604751479536333", "21304303 64 18336266752697763709", "22122407 14 17458638846800689268", "235170 7 16128109905149570972", "23559900 14 17774436212769730800", "255183 451 16479912059651532503", "270888 7 18408884040106318375", "2748736 6 18409158896844634477", "2838139 119 18339918329006427254", "312425 54 15863788404595428240", "3472631 163 18412828018717616694", "3862424 121 13685147969278852301", "44249763 50 17845919844589205686", "465052 167 8502367854134965970", "5104073 3 17530681021879495179", "56633871 153 11169921588900492393", "59682541 52 17060346176135347734", "6898599 12 18272646866467241511", "7970288 3 10087644788319693380", "8863177 126 10159396739937448637", "9981440 41 18338240474279227178" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48988, 10, -2 }, { 1825, 10, -2 }, { 348, 10, -2 }, { 141, 10, -2 }, { 73, 10, -2 }, { 21, 10, -2 }, { -4, 10, -1 }, { -1857, 10, -2 }, { 367, 10, -2 }, { -211, 10, -2 }, { 86, 10, -2 }, { 35, 10, -2 }, { -81, 10, -2 }, { -23, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1040129, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2752, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 113, 141, 49, 68, 72, 56, 86, 98, 87, 42, 103, 32, 112, 93, 52, 107, 121, 19, 63, 66, 140, 16, 5, 139, 76, 149, 54, 126, 148, 92, 35, 128, 135, 105, 94, 144, 38, 36, 111, 83, 57, 69, 78, 114, 120, 99, 100, 41, 34, 46, 137, 9, 145, 28, 25, 33, 85, 132, 10, 80, 131, 101, 71, 47, 96, 13, 8, 75, 62, 89, 147, 127, 12, 24, 51, 77, 60, 124, 104, 23, 97, 73, 143, 91, 133, 29, 61, 4, 21, 123, 125, 79, 2, 14, 146, 110, 31, 129, 130, 37, 90, 55, 59, 15, 138, 65, 48, 117, 122, 88, 106, 18, 108, 119, 44, 82, 26, 53, 115, 45, 134, 109, 22, 142, 67, 64, 70, 27, 58, 95, 74, 11, 116, 84, 81, 1, 50, 17, 40, 136, 102, 39, 20, 30, 43, 118, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 0.09", "11 0.46", "12 0.08", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.42", "23 0.28", "24 -0.29", "25 -0.3", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.57", "7 0.04", "8 0.23", "9 0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 6 7 8 9 rings", "6 10 12 13 14 15 18 rings", "6 7 8 16 17 20 21 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }