PC-Compounds ::= { { id { id cid 69799129 }, 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, 63, 64, 65, 66 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 14, 14, 20, 48, 24, 27, 60, 29, 32, 6, 7, 34, 35, 8, 36, 37, 9, 38, 39, 10, 40, 41, 11, 42, 43, 12, 44, 45, 12, 13, 14, 15, 16, 17, 46, 18, 47, 19, 49, 19, 50, 21, 22, 23, 51, 52, 53, 25, 54, 26, 55, 25, 26, 56, 57, 28, 58, 59, 29, 61, 62, 30, 31, 63, 33, 64, 33, 65, 66 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 13, right 12, rtop 10, rbottom 14, parity any, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -21396, 10, -4 }, { -15354, 10, -4 }, { 40771, 10, -4 }, { 68534, 10, -4 }, { -6066, 10, -3 }, { -46485, 10, -4 }, { -61514, 10, -4 }, { -42571, 10, -4 }, { -5915, 10, -3 }, { -44483, 10, -4 }, { -44622, 10, -4 }, { -38156, 10, -4 }, { -38119, 10, -4 }, { -24039, 10, -4 }, { -316, 10, -2 }, { -38508, 10, -4 }, { -25468, 10, -4 }, { -32377, 10, -4 }, { -25856, 10, -4 }, { -1201, 10, -4 }, { -19293, 10, -4 }, { 5444, 10, -4 }, { 6093, 10, -4 }, { 26676, 10, -4 }, { 19383, 10, -4 }, { 20032, 10, -4 }, { 48218, 10, -4 }, { 63206, 10, -4 }, { 6867, 10, -3 }, { 73464, 10, -4 }, { 78441, 10, -4 }, { 73451, 10, -4 }, { 78471, 10, -4 }, { -64798, 10, -4 }, { -67215, 10, -4 }, { -45783, 10, -4 }, { -39128, 10, -4 }, { -71678, 10, -4 }, { -54795, 10, -4 }, { -48436, 10, -4 }, { -32104, 10, -4 }, { -63148, 10, -4 }, { -65299, 10, -4 }, { -5514, 10, -3 }, { -40137, 10, -4 }, { -31186, 10, -4 }, { -43557, 10, -4 }, { -19372, 10, -4 }, { -20427, 10, -4 }, { -32762, 10, -4 }, { -26377, 10, -4 }, { -10597, 10, -4 }, { -15705, 10, -4 }, { 474, 10, -4 }, { 1035, 10, -4 }, { 24159, 10, -4 }, { 25601, 10, -4 }, { 46273, 10, -4 }, { 45317, 10, -4 }, { 45619, 10, -4 }, { 65265, 10, -4 }, { 68639, 10, -4 }, { 73381, 10, -4 }, { 82286, 10, -4 }, { 73246, 10, -4 }, { 823, 10, -2 } }, y { { 692, 10, -3 }, { 11884, 10, -4 }, { 12948, 10, -4 }, { 6391, 10, -4 }, { 19171, 10, -4 }, { 24947, 10, -4 }, { 3988, 10, -4 }, { 31843, 10, -4 }, { -964, 10, -4 }, { 23588, 10, -4 }, { -1028, 10, -4 }, { 9951, 10, -4 }, { -1425, 10, -3 }, { 9387, 10, -4 }, { -17925, 10, -4 }, { -23068, 10, -4 }, { -30415, 10, -4 }, { -3556, 10, -3 }, { -39232, 10, -4 }, { 12152, 10, -4 }, { -52583, 10, -4 }, { 9724, 10, -4 }, { 14848, 10, -4 }, { 12683, 10, -4 }, { 9989, 10, -4 }, { 15113, 10, -4 }, { 10549, 10, -4 }, { 12216, 10, -4 }, { 2442, 10, -4 }, { -9822, 10, -4 }, { -18595, 10, -4 }, { -2401, 10, -4 }, { -1489, 10, -3 }, { 21184, 10, -4 }, { 24393, 10, -4 }, { 32565, 10, -4 }, { 17289, 10, -4 }, { 939, 10, -4 }, { -1113, 10, -4 }, { 41065, 10, -4 }, { 35043, 10, -4 }, { -11179, 10, -4 }, { 478, 10, -3 }, { 22898, 10, -4 }, { 29091, 10, -4 }, { -11158, 10, -4 }, { -20347, 10, -4 }, { 13707, 10, -4 }, { -33165, 10, -4 }, { -42349, 10, -4 }, { -59957, 10, -4 }, { -52203, 10, -4 }, { -55995, 10, -4 }, { 7563, 10, -4 }, { 16756, 10, -4 }, { 8023, 10, -4 }, { 17222, 10, -4 }, { 424, 10, -4 }, { 17695, 10, -4 }, { 15158, 10, -4 }, { 22404, 10, -4 }, { 11132, 10, -4 }, { -12627, 10, -4 }, { -28303, 10, -4 }, { 965, 10, -4 }, { -21568, 10, -4 } }, z { { 23258, 10, -4 }, { 1044, 10, -4 }, { 2812, 10, -4 }, { -10721, 10, -4 }, { -17955, 10, -4 }, { -17701, 10, -4 }, { -15895, 10, -4 }, { -4574, 10, -4 }, { -1583, 10, -4 }, { 8155, 10, -4 }, { 2765, 10, -4 }, { 7253, 10, -4 }, { 1741, 10, -4 }, { 11541, 10, -4 }, { -1003, 10, -3 }, { 12542, 10, -4 }, { -11, 10, -1 }, { 11573, 10, -4 }, { -199, 10, -4 }, { 1493, 10, -4 }, { -1238, 10, -4 }, { 13515, 10, -4 }, { -10086, 10, -4 }, { 2375, 10, -4 }, { 13956, 10, -4 }, { -9646, 10, -4 }, { 14785, 10, -4 }, { 12326, 10, -4 }, { 2207, 10, -4 }, { 6523, 10, -4 }, { -3048, 10, -4 }, { -19738, 10, -4 }, { -1645, 10, -3 }, { -27928, 10, -4 }, { -10891, 10, -4 }, { -25579, 10, -4 }, { -20403, 10, -4 }, { -18724, 10, -4 }, { -22902, 10, -4 }, { -3555, 10, -4 }, { -5343, 10, -4 }, { -885, 10, -4 }, { 5442, 10, -4 }, { 10561, 10, -4 }, { 16605, 10, -4 }, { -1853, 10, -3 }, { 2178, 10, -3 }, { -8126, 10, -4 }, { -20227, 10, -4 }, { 20051, 10, -4 }, { -5142, 10, -4 }, { -7886, 10, -4 }, { 8533, 10, -4 }, { 22869, 10, -4 }, { -19517, 10, -4 }, { 23508, 10, -4 }, { -18741, 10, -4 }, { 18533, 10, -4 }, { 22584, 10, -4 }, { -5817, 10, -4 }, { 8789, 10, -4 }, { 21796, 10, -4 }, { 17, 10, -1 }, { -69, 10, -4 }, { -30051, 10, -4 }, { -24081, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04290CD900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1050352, 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 { 40596, 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 { "10119406 146 18342458140869312831", "10369192 42 14417852523148542571", "10391435 84 18271237322819849674", "10816530 145 8142079910158404581", "10940486 97 18188208813827470109", "11524674 6 17632294575130046079", "117089 54 17684380833140790195", "12422481 6 17703513289869017246", "13782708 43 18060138760829727780", "14444916 359 18412270523684190019", "14856354 85 16443073793912807729", "15064981 113 18189041032861740373", "15183329 4 15285361713281484932", "15230672 131 18336261237479649346", "15276724 80 16298940944899938700", "15347590 135 11312048868226935229", "15352257 5 18342179956222367318", "15361156 5 17531256058366577236", "15439362 3 17904476304345227653", "15484559 13 14141933146590809508", "15530120 55 17970359332880236620", "19958102 18 18413105043759944973", "21781055 127 18268166283612229889", "22019808 48 18263070034121817538", "23559900 14 18128808819139602185", "249057 3 18334289890403528429", "3383291 50 18341897446048379243", "3418910 222 10231459879073938298", "397830 11 18057593477442960352", "4015057 19 17202469182518145073", "4017518 198 18338228280671563639", "4073 2 18341890853341352936", "4144715 1 18270962453092286912", "44317340 157 12324237249077719336", "44802255 64 18040990722956091791", "4874694 18 18270384080158439064", "497634 4 15430318092150433241", "5085150 59 18273215287665782814", "5104073 3 11383568762935851236", "531348 171 18187369830573578293" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65831, 10, -2 }, { 2206, 10, -2 }, { 451, 10, -2 }, { 181, 10, -2 }, { 4889, 10, -2 }, { 667, 10, -2 }, { 18, 10, -2 }, { 43, 10, -2 }, { 756, 10, -2 }, { -725, 10, -2 }, { 33, 10, -2 }, { 25, 10, -2 }, { -43, 10, -2 }, { 253, 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 { 1404555, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3617, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 156, 33, 116, 112, 111, 115, 104, 168, 68, 95, 151, 80, 100, 162, 110, 186, 121, 142, 155, 60, 90, 138, 194, 188, 67, 167, 179, 164, 158, 69, 82, 45, 57, 174, 152, 58, 182, 91, 146, 64, 59, 55, 41, 131, 169, 78, 94, 175, 89, 178, 133, 132, 150, 7, 72, 153, 139, 15, 92, 122, 165, 105, 126, 128, 190, 74, 24, 124, 192, 176, 38, 99, 163, 118, 114, 97, 154, 147, 63, 32, 187, 119, 88, 161, 75, 87, 101, 157, 134, 71, 117, 56, 102, 42, 21, 171, 44, 183, 46, 86, 84, 47, 25, 177, 195, 135, 148, 52, 144, 109, 127, 36, 61, 77, 39, 141, 113, 173, 108, 125, 79, 180, 160, 31, 70, 28, 129, 3, 107, 23, 35, 85, 172, 54, 8, 184, 130, 43, 49, 136, 96, 159, 26, 50, 51, 14, 53, 106, 181, 149, 22, 81, 62, 2, 66, 11, 65, 120, 143, 98, 145, 16, 19, 83, 103, 73, 170, 185, 40, 17, 191, 76, 193, 140, 34, 137, 5, 37, 12, 13, 123, 166, 48, 93, 18, 27, 29, 20, 10, 9, 30, 189, 4, 6 } } } } }, 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 -0.57", "10 0.14", "11 -0.17", "12 -0.12", "13 0.03", "14 0.62", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.55", "20 0.12", "21 0.14", "22 -0.15", "23 -0.15", "24 0.1", "25 -0.15", "26 -0.15", "27 0.37", "28 0.14", "29 0.17", "3 -0.87", "30 -0.15", "31 -0.15", "32 0.16", "33 -0.15", "4 -0.62", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "60 0.4", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "9 0.14" } }, { 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 { 92, 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 1 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 13 15 16 17 18 19 rings", "6 20 22 23 24 25 26 rings", "6 4 29 30 31 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }