PC-Compounds ::= { { id { id cid 9803475 }, 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, 59, 60, 61, 62 }, element { o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 12, 20, 33, 20, 7, 13, 14, 10, 11, 15, 12, 13, 16, 8, 9, 12, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 42, 43, 18, 19, 17, 44, 45, 20, 46, 47, 21, 22, 23, 48, 24, 49, 26, 28, 27, 50, 25, 51, 25, 52, 53, 29, 30, 29, 54, 31, 55, 56, 32, 57, 32, 58, 59, 60, 61, 62 }, order { double, single, single, 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, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 20636, 10, -4 }, { 51778, 10, -4 }, { 66711, 10, -4 }, { 23196, 10, -4 }, { -12504, 10, -4 }, { 36043, 10, -4 }, { 14386, 10, -4 }, { 2703, 10, -4 }, { 10182, 10, -4 }, { -8295, 10, -4 }, { -1336, 10, -4 }, { 23723, 10, -4 }, { 36561, 10, -4 }, { 20153, 10, -4 }, { -23818, 10, -4 }, { 47634, 10, -4 }, { -35481, 10, -4 }, { 29757, 10, -4 }, { 7254, 10, -4 }, { 56488, 10, -4 }, { -45197, 10, -4 }, { -36251, 10, -4 }, { 26701, 10, -4 }, { 4199, 10, -4 }, { 13922, 10, -4 }, { -55935, 10, -4 }, { -46808, 10, -4 }, { -44538, 10, -4 }, { -56595, 10, -4 }, { -65696, 10, -4 }, { -54326, 10, -4 }, { -64886, 10, -4 }, { 59639, 10, -4 }, { -1924, 10, -4 }, { 6395, 10, -4 }, { 7165, 10, -4 }, { 18733, 10, -4 }, { -16241, 10, -4 }, { -4972, 10, -4 }, { 2241, 10, -4 }, { -4689, 10, -4 }, { 38933, 10, -4 }, { 44229, 10, -4 }, { -26655, 10, -4 }, { -20973, 10, -4 }, { 53439, 10, -4 }, { 44125, 10, -4 }, { 39861, 10, -4 }, { -764, 10, -4 }, { -28888, 10, -4 }, { 34265, 10, -4 }, { -5751, 10, -4 }, { 11541, 10, -4 }, { -47466, 10, -4 }, { -36472, 10, -4 }, { -64765, 10, -4 }, { -74037, 10, -4 }, { -53683, 10, -4 }, { -72496, 10, -4 }, { 60185, 10, -4 }, { 54752, 10, -4 }, { 69656, 10, -4 } }, y { { 25126, 10, -4 }, { 1389, 10, -3 }, { 26039, 10, -4 }, { -1026, 10, -3 }, { 9473, 10, -4 }, { 8309, 10, -4 }, { 1385, 10, -4 }, { 2225, 10, -4 }, { 2016, 10, -4 }, { 11966, 10, -4 }, { 11766, 10, -4 }, { 13333, 10, -4 }, { -6018, 10, -4 }, { -23782, 10, -4 }, { 18078, 10, -4 }, { 16275, 10, -4 }, { 15392, 10, -4 }, { -3384, 10, -3 }, { -28355, 10, -4 }, { 1934, 10, -3 }, { 5777, 10, -4 }, { 229, 10, -2 }, { -47424, 10, -4 }, { -4194, 10, -3 }, { -51473, 10, -4 }, { 3725, 10, -4 }, { 20879, 10, -4 }, { -1858, 10, -4 }, { 11357, 10, -4 }, { -5901, 10, -4 }, { -11376, 10, -4 }, { -13394, 10, -4 }, { 16371, 10, -4 }, { -7552, 10, -4 }, { 5272, 10, -4 }, { -7789, 10, -4 }, { 4937, 10, -4 }, { 10001, 10, -4 }, { 22327, 10, -4 }, { 2212, 10, -3 }, { 10238, 10, -4 }, { -9197, 10, -4 }, { -9398, 10, -4 }, { 16966, 10, -4 }, { 28678, 10, -4 }, { 10974, 10, -4 }, { 25849, 10, -4 }, { -31226, 10, -4 }, { -21482, 10, -4 }, { 30544, 10, -4 }, { -54854, 10, -4 }, { -45103, 10, -4 }, { -6205, 10, -3 }, { 26753, 10, -4 }, { -891, 10, -4 }, { 9956, 10, -4 }, { -765, 10, -3 }, { -17249, 10, -4 }, { -20815, 10, -4 }, { 27117, 10, -4 }, { 11481, 10, -4 }, { 12136, 10, -4 } }, z { { 3255, 10, -4 }, { -11851, 10, -4 }, { 751, 10, -4 }, { 4342, 10, -4 }, { -6594, 10, -4 }, { 8101, 10, -4 }, { 1585, 10, -4 }, { 11581, 10, -4 }, { -13215, 10, -4 }, { 7244, 10, -4 }, { -15838, 10, -4 }, { 4304, 10, -4 }, { 8367, 10, -4 }, { 352, 10, -3 }, { -10077, 10, -4 }, { 1155, 10, -3 }, { -976, 10, -4 }, { 6512, 10, -4 }, { -365, 10, -4 }, { -298, 10, -4 }, { -4061, 10, -4 }, { 10727, 10, -4 }, { 5679, 10, -4 }, { -1196, 10, -4 }, { 1826, 10, -4 }, { 4927, 10, -4 }, { 19566, 10, -4 }, { -15831, 10, -4 }, { 16698, 10, -4 }, { 1881, 10, -4 }, { -18698, 10, -4 }, { -986, 10, -3 }, { -23555, 10, -4 }, { 13204, 10, -4 }, { 21472, 10, -4 }, { -16999, 10, -4 }, { -19464, 10, -4 }, { 14468, 10, -4 }, { 8646, 10, -4 }, { -15204, 10, -4 }, { -26176, 10, -4 }, { 18578, 10, -4 }, { 1317, 10, -4 }, { -20599, 10, -4 }, { -9253, 10, -4 }, { 19157, 10, -4 }, { 15539, 10, -4 }, { 9564, 10, -4 }, { -284, 10, -3 }, { 13071, 10, -4 }, { 8031, 10, -4 }, { -4193, 10, -4 }, { 118, 10, -3 }, { 28678, 10, -4 }, { -23029, 10, -4 }, { 23745, 10, -4 }, { 8646, 10, -4 }, { -27814, 10, -4 }, { -12093, 10, -4 }, { -2554, 10, -3 }, { -32023, 10, -4 }, { -22354, 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 "009596D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1077426, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45704, 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 { "10010297 198 18338804390430542997", "102385 1 17901943046180917276", "11007060 377 17986677171768226568", "11070050 100 17987211452809263618", "11135926 11 18409160017904646439", "11136131 41 18261098665496987946", "11421498 54 18130786720298763584", "11488393 25 18116420458541771138", "11991303 11 17823704251290519862", "12107183 9 17623856726031663073", "12522641 126 18187650155375104518", "12597179 24 18187652426768888378", "13583140 156 17701510967198697937", "1361 2 18408884057607921400", "13782708 43 17532649036551266850", "14190465 44 18055624273872453496", "14394314 77 18343022199625825681", "14790565 3 18409729595182645684", "14840074 17 18040998474728548021", "14950920 106 17844238524434288011", "15183329 4 11095890366768763233", "15250474 111 18201144461382111551", "15361156 5 17898021127016951661", "15927050 60 18341612650824669454", "16126227 98 18267021850916191464", "18365409 1 18122347040948278102", "19315958 150 18336550409607278377", "19319366 153 18271511100281573358", "19377110 9 18343011186385231889", "19841028 212 18336257978306619715", "21344244 181 18059306426364689582", "21365058 27 18338807796524354862", "21421861 104 17986118405128314355", "21796203 349 17691434930450824643", "21814621 53 15913333481149014392", "23516275 137 17202231614185402439", "23559900 14 17978212881748199993", "3103668 31 17831867115709728538", "3117164 225 17767406777920810977", "4258327 124 17971199372834304188", "563151 40 18341053025117562406", "5758199 1 18342174513813345568", "6700243 42 14925944457733353795", "6703917 75 18339089310425017116", "9658208 31 18270119158117692312" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64657, 10, -2 }, { 1575, 10, -2 }, { 502, 10, -2 }, { 165, 10, -2 }, { 865, 10, -2 }, { 875, 10, -2 }, { -48, 10, -2 }, { -797, 10, -2 }, { -161, 10, -2 }, { -684, 10, -2 }, { 83, 10, -2 }, { 71, 10, -2 }, { -79, 10, -2 }, { -291, 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 { 1409828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3511, 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, 46, 31, 39, 86, 55, 53, 64, 101, 15, 63, 51, 28, 56, 94, 89, 93, 105, 96, 100, 27, 32, 12, 66, 19, 95, 67, 43, 44, 24, 18, 60, 68, 71, 42, 29, 91, 74, 35, 40, 37, 30, 75, 102, 80, 10, 72, 81, 103, 49, 13, 52, 98, 85, 22, 48, 104, 84, 76, 58, 73, 41, 5, 7, 8, 50, 87, 47, 38, 21, 83, 78, 54, 65, 14, 97, 11, 9, 82, 88, 6, 25, 59, 77, 20, 61, 17, 70, 90, 62, 45, 79, 33, 26, 69, 2, 16, 23, 57, 3, 92, 36, 99, 4, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 0.27", "11 0.27", "12 0.57", "13 0.67", "14 0.1", "15 0.41", "16 0.36", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.66", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.84", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "7 0.43" } }, { 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 { 76, 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 1 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "5 4 6 7 12 13 rings", "6 14 18 19 23 24 25 rings", "6 17 21 22 26 27 29 rings", "6 21 26 28 30 31 32 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 33, 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 } } }