PC-Compound ::= { id { id cid 3559948 }, 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, 67, 68, 69, 70, 71, 72 }, element { cl, o, o, n, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 21, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 23, 20, 22, 5, 15, 19, 10, 16, 17, 22, 15, 20, 51, 22, 26, 60, 10, 11, 12, 13, 14, 37, 38, 39, 40, 41, 42, 43, 44, 45, 15, 46, 18, 47, 48, 20, 49, 50, 21, 52, 53, 23, 24, 25, 54, 55, 28, 29, 56, 57, 58, 59, 27, 32, 30, 33, 31, 61, 31, 62, 36, 63, 64, 65, 34, 66, 35, 67, 35, 68, 69, 70, 71, 72 }, order { single, double, double, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 36371, 10, -4 }, { -3343, 10, -4 }, { -43636, 10, -4 }, { 29958, 10, -4 }, { 41757, 10, -4 }, { -28056, 10, -4 }, { 6896, 10, -4 }, { -26745, 10, -4 }, { 49701, 10, -4 }, { 39058, 10, -4 }, { 52424, 10, -4 }, { 63832, 10, -4 }, { 46325, 10, -4 }, { 25642, 10, -4 }, { 19977, 10, -4 }, { -33639, 10, -4 }, { -16236, 10, -4 }, { -44252, 10, -4 }, { 28903, 10, -4 }, { -3618, 10, -4 }, { -5042, 10, -3 }, { -33719, 10, -4 }, { 31578, 10, -4 }, { 2506, 10, -3 }, { -61375, 10, -4 }, { -31941, 10, -4 }, { -23635, 10, -4 }, { 30412, 10, -4 }, { 23894, 10, -4 }, { -902, 10, -3 }, { 26569, 10, -4 }, { -45551, 10, -4 }, { -28942, 10, -4 }, { -50857, 10, -4 }, { -42553, 10, -4 }, { -821, 10, -4 }, { 60376, 10, -4 }, { 43418, 10, -4 }, { 55391, 10, -4 }, { 71228, 10, -4 }, { 67568, 10, -4 }, { 63276, 10, -4 }, { 54337, 10, -4 }, { 37108, 10, -4 }, { 44824, 10, -4 }, { 20891, 10, -4 }, { -25625, 10, -4 }, { -38208, 10, -4 }, { -16291, 10, -4 }, { -16539, 10, -4 }, { 5001, 10, -4 }, { -52165, 10, -4 }, { -39862, 10, -4 }, { -42647, 10, -4 }, { -54635, 10, -4 }, { 23044, 10, -4 }, { -57431, 10, -4 }, { -65634, 10, -4 }, { -69458, 10, -4 }, { -16811, 10, -4 }, { 32458, 10, -4 }, { 20928, 10, -4 }, { -5514, 10, -4 }, { -6847, 10, -4 }, { 25665, 10, -4 }, { -5257, 10, -3 }, { -22597, 10, -4 }, { -61464, 10, -4 }, { -46687, 10, -4 }, { -2151, 10, -4 }, { 9805, 10, -4 }, { -3739, 10, -4 } }, y { { -27132, 10, -4 }, { 26244, 10, -4 }, { 863, 10, -3 }, { 1689, 10, -4 }, { 3521, 10, -4 }, { 16889, 10, -4 }, { 955, 10, -3 }, { -5384, 10, -4 }, { 1796, 10, -3 }, { 13081, 10, -4 }, { 3333, 10, -3 }, { 11274, 10, -4 }, { 15703, 10, -4 }, { 17322, 10, -4 }, { 971, 10, -3 }, { 30115, 10, -4 }, { 14369, 10, -4 }, { 31485, 10, -4 }, { -7779, 10, -4 }, { 17517, 10, -4 }, { 45483, 10, -4 }, { 6705, 10, -4 }, { -21281, 10, -4 }, { -3461, 10, -4 }, { 46378, 10, -4 }, { -18465, 10, -4 }, { -29634, 10, -4 }, { -30464, 10, -4 }, { -12645, 10, -4 }, { -28192, 10, -4 }, { -26146, 10, -4 }, { -20093, 10, -4 }, { -42428, 10, -4 }, { -32888, 10, -4 }, { -44055, 10, -4 }, { -26908, 10, -4 }, { 3681, 10, -3 }, { 39175, 10, -4 }, { 3559, 10, -3 }, { 15389, 10, -4 }, { 12859, 10, -4 }, { 458, 10, -4 }, { 19361, 10, -4 }, { 20941, 10, -4 }, { 5044, 10, -4 }, { 24861, 10, -4 }, { 37436, 10, -4 }, { 32374, 10, -4 }, { 4123, 10, -4 }, { 20971, 10, -4 }, { 2817, 10, -4 }, { 24071, 10, -4 }, { 29117, 10, -4 }, { 52888, 10, -4 }, { 4801, 10, -3 }, { 703, 10, -3 }, { 44173, 10, -4 }, { 56459, 10, -4 }, { 39313, 10, -4 }, { -4763, 10, -4 }, { -41021, 10, -4 }, { -928, 10, -3 }, { -37085, 10, -4 }, { -19944, 10, -4 }, { -33294, 10, -4 }, { -11869, 10, -4 }, { -51226, 10, -4 }, { -3417, 10, -3 }, { -54017, 10, -4 }, { -35644, 10, -4 }, { -26034, 10, -4 }, { -18023, 10, -4 } }, z { { -218, 10, -3 }, { -7423, 10, -4 }, { -14642, 10, -4 }, { 5427, 10, -4 }, { -742, 10, -4 }, { 688, 10, -4 }, { 5633, 10, -4 }, { -6926, 10, -4 }, { -18603, 10, -4 }, { -9672, 10, -4 }, { -16876, 10, -4 }, { -16729, 10, -4 }, { -33773, 10, -4 }, { -9207, 10, -4 }, { 725, 10, -4 }, { 1261, 10, -4 }, { 9026, 10, -4 }, { 12128, 10, -4 }, { 15627, 10, -4 }, { 1194, 10, -4 }, { 12589, 10, -4 }, { -7575, 10, -4 }, { 13367, 10, -4 }, { 28323, 10, -4 }, { 231, 10, -2 }, { -8566, 10, -4 }, { -7626, 10, -4 }, { 23803, 10, -4 }, { 38757, 10, -4 }, { -4863, 10, -4 }, { 36498, 10, -4 }, { -11153, 10, -4 }, { -9272, 10, -4 }, { -12797, 10, -4 }, { -11857, 10, -4 }, { -17662, 10, -4 }, { -23565, 10, -4 }, { -19081, 10, -4 }, { -6569, 10, -4 }, { -23692, 10, -4 }, { -6544, 10, -4 }, { -18429, 10, -4 }, { -40294, 10, -4 }, { -36555, 10, -4 }, { -35847, 10, -4 }, { -15309, 10, -4 }, { 2764, 10, -4 }, { -8448, 10, -4 }, { 12856, 10, -4 }, { 17773, 10, -4 }, { 12999, 10, -4 }, { 10429, 10, -4 }, { 219, 10, -2 }, { 14798, 10, -4 }, { 2791, 10, -4 }, { 30358, 10, -4 }, { 3307, 10, -3 }, { 23283, 10, -4 }, { 20957, 10, -4 }, { -51, 10, -2 }, { 22212, 10, -4 }, { 48648, 10, -4 }, { 554, 10, -4 }, { 2, 10, -1 }, { 44624, 10, -4 }, { -11723, 10, -4 }, { -8588, 10, -4 }, { -14748, 10, -4 }, { -13128, 10, -4 }, { -24132, 10, -4 }, { -15295, 10, -4 }, { -23362, 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 "0036520C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1089392, 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 { 55821, 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 { "10190206 1 18264498463008181468", "10319688 77 16520982877523546954", "10940486 97 18047742707887577802", "11049842 53 18055633919402979326", "11421498 54 18117553140312854238", "12218070 45 17976219557947763234", "12422481 6 17831575380361525201", "12788726 201 18338510967034578363", "13540713 5 18334569122921344977", "13692114 37 17772447046934081839", "13726171 33 18271822232235024448", "15392192 104 18124618405319633497", "17138139 8 17973717279788076782", "17909252 39 17985277519620369420", "19319366 153 17679847478549119730", "20505436 4 18189356605135627880", "27425 322 17752235917927703956", "474144 1 17897700254042075442", "5912855 24 18334300881372175041", "6679774 75 17904210235258141171", "6697151 62 17624387060499759015", "6823239 73 17916862568544538178", "86090 222 16598702243427787259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70609, 10, -2 }, { 1356, 10, -2 }, { 671, 10, -2 }, { 325, 10, -2 }, { 163, 10, -2 }, { 32, 10, -2 }, { -276, 10, -2 }, { 867, 10, -2 }, { 398, 10, -2 }, { 1108, 10, -2 }, { -5, 10, -1 }, { -423, 10, -2 }, { -89, 10, -2 }, { -1003, 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 { 1468867, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4041, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 128, 119, 53, 52, 166, 15, 167, 38, 88, 3, 27, 91, 58, 168, 33, 75, 78, 16, 42, 70, 171, 151, 56, 133, 113, 161, 105, 152, 157, 17, 132, 29, 48, 57, 109, 123, 46, 147, 39, 37, 155, 104, 164, 122, 80, 142, 108, 47, 97, 7, 83, 11, 60, 98, 131, 6, 153, 141, 49, 82, 14, 36, 51, 81, 110, 95, 121, 28, 93, 148, 22, 129, 138, 84, 163, 25, 31, 61, 40, 55, 54, 101, 41, 76, 66, 136, 99, 89, 160, 12, 32, 137, 19, 158, 30, 118, 65, 140, 165, 5, 92, 74, 71, 154, 79, 50, 170, 127, 135, 87, 100, 43, 111, 102, 4, 62, 115, 169, 134, 130, 59, 126, 96, 124, 18, 149, 64, 44, 143, 139, 103, 125, 106, 120, 116, 85, 21, 114, 2, 13, 150, 94, 67, 34, 112, 159, 8, 86, 24, 69, 35, 156, 77, 145, 146, 90, 72, 107, 45, 162, 23, 10, 68, 9, 63, 73, 117, 20, 144 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "40", "1 -0.18", "10 0.11", "14 -0.15", "15 -0.09", "16 0.3", "17 0.36", "19 -0.02", "2 -0.57", "20 0.57", "22 0.69", "23 0.18", "24 -0.15", "26 0.12", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 0.59", "46 0.15", "5 -0.71", "51 0.37", "56 0.15", "6 -0.66", "60 0.37", "61 0.15", "62 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.49", "8 -0.55", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 13, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 36 hydrophobe", "1 5 acceptor", "1 7 donor", "1 8 donor", "4 9 11 12 13 hydrophobe", "5 4 5 10 14 15 rings", "6 19 23 24 28 29 31 rings", "6 26 27 32 33 34 35 rings" } } }, count { heavy-atom 36, 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 8 } }