PC-Compounds ::= { { id { id cid 20111442 }, 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 }, element { s, f, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 13, 16, 14, 19, 25, 28, 8, 9, 12, 10, 11, 13, 13, 19, 10, 35, 36, 11, 37, 38, 39, 40, 41, 42, 14, 15, 17, 18, 43, 19, 21, 20, 44, 20, 45, 46, 22, 47, 23, 24, 26, 48, 27, 49, 26, 27, 50, 51, 29, 52, 53, 30, 31, 32, 54, 33, 55, 34, 56, 34, 57, 58 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 16, ltop 1, lbottom 19, right 21, rtop 22, rbottom 47, 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, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -5883, 10, -4 }, { -6585, 10, -3 }, { -8808, 10, -4 }, { 56501, 10, -4 }, { -54051, 10, -4 }, { -3234, 10, -3 }, { -22891, 10, -4 }, { -43779, 10, -4 }, { -52932, 10, -4 }, { -30592, 10, -4 }, { -45518, 10, -4 }, { -64544, 10, -4 }, { -22133, 10, -4 }, { -70325, 10, -4 }, { -69271, 10, -4 }, { 454, 10, -4 }, { -80836, 10, -4 }, { -79782, 10, -4 }, { -10598, 10, -4 }, { -85564, 10, -4 }, { 13346, 10, -4 }, { 24662, 10, -4 }, { 30626, 10, -4 }, { 29397, 10, -4 }, { 4606, 10, -3 }, { 41326, 10, -4 }, { 40095, 10, -4 }, { 62128, 10, -4 }, { 73212, 10, -4 }, { 86269, 10, -4 }, { 70461, 10, -4 }, { 96573, 10, -4 }, { 80765, 10, -4 }, { 93822, 10, -4 }, { -4191, 10, -3 }, { -47201, 10, -4 }, { -47524, 10, -4 }, { -62832, 10, -4 }, { -23444, 10, -4 }, { -2673, 10, -3 }, { -44564, 10, -4 }, { -51302, 10, -4 }, { -65096, 10, -4 }, { -85336, 10, -4 }, { -83491, 10, -4 }, { -93753, 10, -4 }, { 16317, 10, -4 }, { 27044, 10, -4 }, { 24853, 10, -4 }, { 45476, 10, -4 }, { 43742, 10, -4 }, { 54591, 10, -4 }, { 66248, 10, -4 }, { 88539, 10, -4 }, { 60328, 10, -4 }, { 106738, 10, -4 }, { 78623, 10, -4 }, { 101844, 10, -4 } }, y { { 14291, 10, -4 }, { -15407, 10, -4 }, { 52116, 10, -4 }, { -2176, 10, -4 }, { -7027, 10, -4 }, { 1189, 10, -3 }, { 33707, 10, -4 }, { -7271, 10, -4 }, { 314, 10, -3 }, { -1632, 10, -4 }, { 15453, 10, -4 }, { -16177, 10, -4 }, { 20783, 10, -4 }, { -20241, 10, -4 }, { -21282, 10, -4 }, { 30202, 10, -4 }, { -29411, 10, -4 }, { -30454, 10, -4 }, { 40032, 10, -4 }, { -34518, 10, -4 }, { 33546, 10, -4 }, { 24178, 10, -4 }, { 18749, 10, -4 }, { 20749, 10, -4 }, { 6465, 10, -4 }, { 9893, 10, -4 }, { 11893, 10, -4 }, { -735, 10, -3 }, { -16854, 10, -4 }, { -1214, 10, -3 }, { -30405, 10, -4 }, { -20976, 10, -4 }, { -39241, 10, -4 }, { -34525, 10, -4 }, { -17521, 10, -4 }, { -1377, 10, -4 }, { -1029, 10, -4 }, { 6429, 10, -4 }, { -1776, 10, -4 }, { -8142, 10, -4 }, { 22706, 10, -4 }, { 20241, 10, -4 }, { -18211, 10, -4 }, { -32574, 10, -4 }, { -34405, 10, -4 }, { -41652, 10, -4 }, { 43997, 10, -4 }, { 21344, 10, -4 }, { 24902, 10, -4 }, { 6097, 10, -4 }, { 9257, 10, -4 }, { -12834, 10, -4 }, { 749, 10, -4 }, { -1602, 10, -4 }, { -342, 10, -2 }, { -17304, 10, -4 }, { -49791, 10, -4 }, { -41405, 10, -4 } }, z { { -14, 10, -3 }, { 21929, 10, -4 }, { -2892, 10, -4 }, { 4942, 10, -4 }, { -1734, 10, -4 }, { -1651, 10, -4 }, { -2545, 10, -4 }, { -12174, 10, -4 }, { 8747, 10, -4 }, { -6881, 10, -4 }, { 3538, 10, -4 }, { -1772, 10, -4 }, { -1613, 10, -4 }, { 10253, 10, -4 }, { -1386, 10, -3 }, { -821, 10, -4 }, { 1019, 10, -3 }, { -13923, 10, -4 }, { -2193, 10, -4 }, { -1899, 10, -4 }, { -235, 10, -4 }, { 1122, 10, -4 }, { -10258, 10, -4 }, { 13788, 10, -4 }, { 369, 10, -3 }, { -8975, 10, -4 }, { 15071, 10, -4 }, { -7104, 10, -4 }, { -3645, 10, -4 }, { -2272, 10, -4 }, { -1807, 10, -4 }, { 939, 10, -4 }, { 1405, 10, -4 }, { 2777, 10, -4 }, { -15607, 10, -4 }, { -2077, 10, -3 }, { 17331, 10, -4 }, { 12137, 10, -4 }, { -15197, 10, -4 }, { 1063, 10, -4 }, { 11707, 10, -4 }, { -4457, 10, -4 }, { -23409, 10, -4 }, { 19554, 10, -4 }, { -23337, 10, -4 }, { -1948, 10, -4 }, { -746, 10, -4 }, { -20192, 10, -4 }, { 2275, 10, -3 }, { -18246, 10, -4 }, { 24962, 10, -4 }, { -12911, 10, -4 }, { -13269, 10, -4 }, { -3656, 10, -4 }, { -2825, 10, -4 }, { 2015, 10, -4 }, { 2844, 10, -4 }, { 5281, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0132E05200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 114841, 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 { 45673, 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 { "10209105 3 18410289195267324039", "10280341 67 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18410855468877709804", "15455200 90 17459450197574390111", "15467298 65 17756136796684839138", "15510800 12 18334856143096506394", "15684393 108 18188212112720991574", "15773216 30 18190748737924566372", "15803439 3 14490476387139861984", "16067689 68 17917723357342448403", "16990366 60 18413105044667442752", "16993427 108 18341613737002359389", "19301676 85 18262801886185857731", "19303781 99 18410844461328886246", "2026 5 18410292506033605123", "20721686 146 8502365647402887226", "208703 8 18409161121326073868", "20982279 24 17750527338021858851", "21057603 238 17967803969774923615", "21362267 20 17977663105784789594", "21585483 132 18187076222937067370", "21792938 703 18187932828304085272", "21867126 195 18343579655725406942", "22002106 203 18411973685493468842", "23523787 8 15285352955131357313", "23523788 1 17632590322578526676", "23569914 2 14059288725500706566", "23569943 247 18413109476915885019", "24204213 62 17610916960665149356", "24983565 74 18196923594920343775", "25025965 108 18271232881460870303", "25242607 90 18201717383621671430", "25269216 80 13695872580284383305", "255183 451 18261110798826863780", "2835820 83 18411138052108417847", "3504750 166 18202564012866999749", "3918712 181 8935006966513821502", "393628 194 9294994765517846562", "406291 66 18411136943821855918", "44280117 145 18264772065748012756", "44802255 64 13190642511475597088", "474113 269 18342166822402157391", "5372103 7 8718830894407388654", "54039377 194 18409732863599867814", "5718773 13 18411418401913804220", "57303763 176 18272087160100396965", "5937810 71 10953458514363308871", "6289498 60 10879999025551695838", "6327066 14 8935000369433492068", "636775 72 9367052368398519817", "636783 213 17986665081662824455", "9980921 7 10952046737412434907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6696, 10, -1 }, { 3297, 10, -2 }, { 615, 10, -2 }, { 12, 10, -1 }, { 2015, 10, -2 }, { 208, 10, -2 }, { 24, 10, -2 }, { -5733, 10, -2 }, { 115, 10, -2 }, { 31, 10, -2 }, { -28, 10, -2 }, { -156, 10, -2 }, { -34, 10, -2 }, { -2, 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 { 1452312, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3698, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 106, 87, 131, 75, 78, 24, 63, 85, 105, 126, 120, 84, 40, 65, 116, 67, 41, 96, 71, 133, 72, 127, 15, 45, 130, 70, 111, 88, 74, 47, 79, 59, 91, 86, 97, 31, 81, 123, 34, 135, 21, 20, 121, 73, 129, 99, 134, 29, 76, 101, 9, 66, 33, 37, 112, 114, 35, 124, 3, 42, 10, 102, 48, 68, 104, 110, 80, 51, 32, 94, 56, 12, 49, 58, 23, 13, 7, 57, 122, 55, 28, 100, 54, 62, 44, 19, 14, 77, 125, 64, 95, 82, 46, 52, 103, 132, 83, 128, 108, 11, 5, 18, 39, 109, 60, 98, 16, 50, 92, 118, 90, 22, 89, 117, 6, 17, 26, 38, 113, 107, 25, 115, 61, 69, 36, 4, 119, 93, 30, 27, 8, 43, 53, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.24", "10 0.37", "11 0.37", "12 0.1", "13 0.64", "14 0.19", "15 -0.15", "16 0.12", "17 -0.15", "18 -0.15", "19 0.77", "2 -0.19", "20 -0.15", "21 -0.18", "22 0.03", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.42", "29 -0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.79", "7 -0.66", "8 0.37", "9 0.37" } }, { 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 { 74, 10, -1 } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 1 7 13 16 19 rings", "6 12 14 15 17 18 20 rings", "6 22 23 24 25 26 27 rings", "6 29 30 31 32 33 34 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 34, 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 1 } } }