PC-Compounds ::= { { id { id cid 4661803 }, 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 }, element { s, 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, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 10, 18, 15, 19, 7, 11, 16, 8, 12, 15, 9, 19, 42, 9, 33, 34, 10, 14, 35, 36, 20, 22, 37, 38, 23, 39, 40, 14, 19, 21, 41, 17, 25, 26, 18, 24, 27, 21, 43, 44, 45, 46, 47, 48, 49, 50, 28, 51, 30, 52, 31, 53, 29, 54, 29, 55, 56, 32, 57, 32, 58, 59 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { -39329, 10, -4 }, { -31037, 10, -4 }, { 2278, 10, -3 }, { 45352, 10, -4 }, { -16216, 10, -4 }, { 28497, 10, -4 }, { 48233, 10, -4 }, { -12591, 10, -4 }, { 42819, 10, -4 }, { -21903, 10, -4 }, { 55094, 10, -4 }, { -6593, 10, -4 }, { 5182, 10, -4 }, { 1008, 10, -4 }, { -27811, 10, -4 }, { 33471, 10, -4 }, { -36422, 10, -4 }, { -42677, 10, -4 }, { 19284, 10, -4 }, { -17594, 10, -4 }, { -4128, 10, -4 }, { 60401, 10, -4 }, { -9565, 10, -4 }, { -39056, 10, -4 }, { 27674, 10, -4 }, { 27293, 10, -4 }, { -51471, 10, -4 }, { -47767, 10, -4 }, { -53986, 10, -4 }, { 15847, 10, -4 }, { 15466, 10, -4 }, { 9744, 10, -4 }, { 59095, 10, -4 }, { 4453, 10, -3 }, { 47269, 10, -4 }, { 4532, 10, -3 }, { 50874, 10, -4 }, { 63613, 10, -4 }, { 3842, 10, -4 }, { -7387, 10, -4 }, { 8376, 10, -4 }, { 25271, 10, -4 }, { -247, 10, -2 }, { -1122, 10, -4 }, { 68375, 10, -4 }, { 52716, 10, -4 }, { 64572, 10, -4 }, { -2577, 10, -4 }, { -863, 10, -3 }, { -19728, 10, -4 }, { -34379, 10, -4 }, { 31952, 10, -4 }, { 3146, 10, -3 }, { -56406, 10, -4 }, { -49746, 10, -4 }, { -60794, 10, -4 }, { 11356, 10, -4 }, { 10734, 10, -4 }, { 522, 10, -4 } }, y { { 17026, 10, -4 }, { -2188, 10, -3 }, { 32612, 10, -4 }, { -4575, 10, -4 }, { -4313, 10, -4 }, { 18157, 10, -4 }, { 873, 10, -3 }, { 8139, 10, -4 }, { 19156, 10, -4 }, { 18291, 10, -4 }, { -11108, 10, -4 }, { -9913, 10, -4 }, { 2279, 10, -3 }, { 10744, 10, -4 }, { -1192, 10, -3 }, { -11174, 10, -4 }, { -9048, 10, -4 }, { 3285, 10, -4 }, { 25037, 10, -4 }, { 3042, 10, -3 }, { 32623, 10, -4 }, { -23886, 10, -4 }, { -5414, 10, -4 }, { -19685, 10, -4 }, { -20339, 10, -4 }, { -8654, 10, -4 }, { 4936, 10, -4 }, { -1794, 10, -3 }, { -5642, 10, -4 }, { -269, 10, -2 }, { -15217, 10, -4 }, { -2434, 10, -3 }, { 10108, 10, -4 }, { 10715, 10, -4 }, { 17922, 10, -4 }, { 29202, 10, -4 }, { -1299, 10, -3 }, { -4418, 10, -4 }, { -7807, 10, -4 }, { -20853, 10, -4 }, { 2945, 10, -4 }, { 1248, 10, -3 }, { 3834, 10, -3 }, { 42111, 10, -4 }, { -28031, 10, -4 }, { -316, 10, -2 }, { -21998, 10, -4 }, { -10053, 10, -4 }, { 5455, 10, -4 }, { -8155, 10, -4 }, { -29393, 10, -4 }, { -22491, 10, -4 }, { -1915, 10, -4 }, { 14467, 10, -4 }, { -26185, 10, -4 }, { -4274, 10, -4 }, { -33963, 10, -4 }, { -13269, 10, -4 }, { -29431, 10, -4 } }, z { { -8617, 10, -4 }, { -18087, 10, -4 }, { 12552, 10, -4 }, { 1845, 10, -4 }, { -14047, 10, -4 }, { -4655, 10, -4 }, { 6664, 10, -4 }, { -7803, 10, -4 }, { -2994, 10, -4 }, { -4844, 10, -4 }, { -691, 10, -3 }, { -23597, 10, -4 }, { 565, 10, -4 }, { -5137, 10, -4 }, { -1155, 10, -3 }, { 5274, 10, -4 }, { 129, 10, -4 }, { 2073, 10, -4 }, { 3327, 10, -4 }, { 83, 10, -3 }, { 3575, 10, -4 }, { -745, 10, -4 }, { -37752, 10, -4 }, { 888, 10, -3 }, { -357, 10, -3 }, { 17574, 10, -4 }, { 12851, 10, -4 }, { 19625, 10, -4 }, { 21597, 10, -4 }, { -158, 10, -4 }, { 20985, 10, -4 }, { 12119, 10, -4 }, { 7463, 10, -4 }, { 16755, 10, -4 }, { -12929, 10, -4 }, { 58, 10, -3 }, { -16844, 10, -4 }, { -8674, 10, -4 }, { -21352, 10, -4 }, { -2327, 10, -3 }, { -6482, 10, -4 }, { -12418, 10, -4 }, { 3109, 10, -4 }, { 7938, 10, -4 }, { -7, 10, -1 }, { 268, 10, -4 }, { 9206, 10, -4 }, { -44783, 10, -4 }, { -38697, 10, -4 }, { -40765, 10, -4 }, { 7425, 10, -4 }, { -13311, 10, -4 }, { 24977, 10, -4 }, { 14614, 10, -4 }, { 26409, 10, -4 }, { 29949, 10, -4 }, { -7078, 10, -4 }, { 30564, 10, -4 }, { 14764, 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 "0047222B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1209518, 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 { 40614, 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 { "10674148 151 17630070324202623964", "11445158 3 17173481764473017085", "11578080 2 17096915867949618701", "12128747 34 18114177485629567005", "12156800 1 17480908204911202053", "12166972 35 17386017139600813158", "12422481 6 17917722270314509532", "12467345 10 18201168714529156603", "12553582 1 18339062814038083808", "12788726 201 18122611765647271705", "13402501 40 18187653538911989546", "13583140 156 18335977653779400565", "14040221 299 18113898217570462178", "14279260 333 18119526540943012114", "14840074 17 18201442488613797621", "14955137 171 18342745087491589368", "15064986 96 17987822747426452587", "15537594 2 18270967950528735732", "15721738 202 17241631526886786093", "17349148 13 11891328716772102114", "18608769 82 18262244425589945688", "20764821 26 17615962644692396380", "23559900 14 18187080659337596941", "2818148 4 18200024191501875358", "354706 132 17169284653879972382", "3737641 26 18408888455506785096", "392239 28 18260271862447626627", "463206 1 18337111284104720745", "86090 222 17387413656464028331", "9896288 288 17910679757174577704" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63571, 10, -2 }, { 1165, 10, -2 }, { 378, 10, -2 }, { 222, 10, -2 }, { 365, 10, -2 }, { 18, 10, -1 }, { -151, 10, -2 }, { -473, 10, -2 }, { 371, 10, -2 }, { 124, 10, -2 }, { 86, 10, -2 }, { -183, 10, -2 }, { -107, 10, -2 }, { 82, 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 { 1357643, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3527, 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, 108, 141, 55, 172, 146, 150, 161, 131, 117, 143, 160, 46, 49, 174, 153, 51, 92, 28, 43, 26, 68, 60, 162, 140, 13, 182, 33, 115, 122, 18, 152, 135, 138, 53, 110, 165, 89, 5, 176, 125, 83, 39, 101, 38, 144, 36, 88, 62, 47, 111, 6, 10, 70, 112, 170, 61, 179, 90, 87, 168, 180, 155, 63, 58, 76, 93, 95, 19, 57, 158, 105, 145, 175, 123, 44, 133, 107, 40, 129, 34, 59, 103, 16, 106, 20, 159, 22, 130, 29, 169, 50, 11, 124, 91, 116, 41, 35, 2, 69, 113, 104, 31, 54, 7, 102, 64, 114, 45, 173, 136, 30, 3, 72, 154, 118, 147, 42, 48, 157, 181, 134, 74, 120, 121, 109, 32, 100, 126, 15, 163, 82, 99, 178, 27, 71, 65, 119, 14, 128, 84, 81, 21, 167, 86, 37, 96, 149, 4, 9, 166, 25, 66, 85, 23, 94, 137, 171, 183, 17, 75, 177, 8, 67, 77, 164, 98, 73, 151, 79, 148, 156, 132, 12, 80, 52, 97, 78, 142, 24, 56, 127, 139 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.2", "10 0.1", "11 0.37", "12 0.3", "13 0.09", "14 -0.15", "15 0.54", "16 0.1", "17 0.09", "18 0.1", "19 0.54", "2 -0.57", "20 -0.15", "21 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.84", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "5 -0.48", "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 -0.73", "7 0.37", "8 0.12", "9 0.3" } }, { 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 { 84, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "6 16 25 26 30 31 32 rings", "6 17 18 24 27 28 29 rings", "6 8 10 13 14 20 21 rings", "7 1 5 8 10 15 17 18 rings" } } }, count { heavy-atom 32, 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 2 } } }