PC-Compounds ::= { { id { id cid 20923741 }, 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 }, element { cl, cl, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 30 }, aid2 { 23, 28, 22, 30, 15, 17, 9, 12, 13, 15, 16, 33, 17, 18, 34, 10, 14, 13, 38, 39, 15, 31, 32, 14, 17, 20, 21, 22, 25, 23, 24, 27, 23, 35, 24, 36, 26, 37, 28, 40, 29, 41, 42, 43, 44, 29, 45, 46, 47, 48 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 93062, 10, -4 }, { -74265, 10, -4 }, { -55699, 10, -4 }, { 24617, 10, -4 }, { -29268, 10, -4 }, { 5428, 10, -4 }, { 42194, 10, -4 }, { -37935, 10, -4 }, { -25, 10, -4 }, { -12732, 10, -4 }, { -18, 10, -4 }, { 19498, 10, -4 }, { -3331, 10, -4 }, { -14917, 10, -4 }, { 28781, 10, -4 }, { 53605, 10, -4 }, { -27603, 10, -4 }, { -51339, 10, -4 }, { 76413, 10, -4 }, { 66218, 10, -4 }, { 52396, 10, -4 }, { -59856, 10, -4 }, { 77621, 10, -4 }, { 63801, 10, -4 }, { -55595, 10, -4 }, { -7302, 10, -3 }, { 8838, 10, -3 }, { -6876, 10, -3 }, { -77472, 10, -4 }, { -50181, 10, -4 }, { 20782, 10, -4 }, { 21927, 10, -4 }, { 43915, 10, -4 }, { -35522, 10, -4 }, { 67139, 10, -4 }, { 42996, 10, -4 }, { 62678, 10, -4 }, { -68, 10, -2 }, { 933, 10, -3 }, { -49465, 10, -4 }, { -79866, 10, -4 }, { 95038, 10, -4 }, { 93855, 10, -4 }, { 85595, 10, -4 }, { -87757, 10, -4 }, { -57734, 10, -4 }, { -41492, 10, -4 }, { -46967, 10, -4 } }, y { { -3792, 10, -4 }, { -29014, 10, -4 }, { 2465, 10, -3 }, { 3171, 10, -4 }, { -186, 10, -2 }, { 654, 10, -4 }, { -999, 10, -4 }, { 296, 10, -3 }, { 12802, 10, -4 }, { 11523, 10, -4 }, { -21724, 10, -4 }, { -111, 10, -3 }, { -8756, 10, -4 }, { -1619, 10, -4 }, { 655, 10, -4 }, { -156, 10, -4 }, { -6597, 10, -4 }, { 1233, 10, -4 }, { 1534, 10, -4 }, { -2132, 10, -4 }, { 2665, 10, -4 }, { 12133, 10, -4 }, { -1288, 10, -4 }, { 351, 10, -3 }, { -11466, 10, -4 }, { 10282, 10, -4 }, { 2519, 10, -4 }, { -13317, 10, -4 }, { -2442, 10, -4 }, { 32724, 10, -4 }, { -11053, 10, -4 }, { 634, 10, -3 }, { -3083, 10, -4 }, { 12509, 10, -4 }, { -4333, 10, -4 }, { 432, 10, -3 }, { 5716, 10, -4 }, { -28619, 10, -4 }, { -25306, 10, -4 }, { -20336, 10, -4 }, { 18706, 10, -4 }, { 10529, 10, -4 }, { -6963, 10, -4 }, { 4795, 10, -4 }, { -3735, 10, -4 }, { 34791, 10, -4 }, { 27852, 10, -4 }, { 4221, 10, -3 } }, z { { 6744, 10, -4 }, { -1328, 10, -3 }, { 1748, 10, -4 }, { -528, 10, -3 }, { 1094, 10, -4 }, { 14372, 10, -4 }, { 9798, 10, -4 }, { 3157, 10, -4 }, { 15204, 10, -4 }, { 11545, 10, -4 }, { 8695, 10, -4 }, { 17853, 10, -4 }, { 10243, 10, -4 }, { 8473, 10, -4 }, { 598, 10, -3 }, { 1814, 10, -4 }, { 4136, 10, -4 }, { -1122, 10, -4 }, { -1416, 10, -3 }, { 7434, 10, -4 }, { -11793, 10, -4 }, { -17, 10, -2 }, { -553, 10, -4 }, { -19778, 10, -4 }, { -4643, 10, -4 }, { -5924, 10, -4 }, { -23059, 10, -4 }, { -8864, 10, -4 }, { -9506, 10, -4 }, { -8628, 10, -4 }, { 22238, 10, -4 }, { 25519, 10, -4 }, { 19612, 10, -4 }, { 574, 10, -3 }, { 1805, 10, -3 }, { -16868, 10, -4 }, { -30362, 10, -4 }, { 5603, 10, -4 }, { 10352, 10, -4 }, { -4316, 10, -4 }, { -6442, 10, -4 }, { -1968, 10, -3 }, { -23209, 10, -4 }, { -33409, 10, -4 }, { -12776, 10, -4 }, { -16277, 10, -4 }, { -13164, 10, -4 }, { -4242, 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 "013F455D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 869485, 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 { 50747, 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 { "10 15 12757146883216108504", "10391435 84 16271916147854695126", "106641 1 10879988069432254874", "10670039 82 18334288761069521269", "11135609 127 18187648077022214484", "11135926 11 15841555163201549533", "11607047 141 13046209612812510484", "11973863 73 13686029674060454047", "12082328 90 18412822473851436647", "13540713 4 18053377987719895618", "13540713 5 18052821342789033818", "13668630 136 17346599685597707311", "13673619 4 15626225706363896896", "13685833 64 15913330203951804530", "13914758 101 18261396620499452576", "14068700 675 18410012139269421588", "14294032 229 18190461558550667656", "14856354 85 18335701681003903703", "150020 25 17775566433856381212", "15064981 194 16807320079340829750", "15183329 4 18186239532651782068", "15198563 99 17846220999196939881", "15276724 80 17022615360680616564", "15289351 153 14563074919924354260", "15419008 91 17631993300502320552", "15461852 350 18412265055868756911", "15510794 2 17131828798616967527", "15510800 12 16199886045469535902", "15690457 1 13973963199189030484", "1577012 14 18040994012484270033", "1818759 1 14836133169404891964", "18335252 114 16950278529697282118", "18603816 31 14189282795214522629", "20105231 36 18272089453075304367", "2026 5 16702304559688433231", "21033648 29 14780117519200026348", "21150785 3 18333448746400623083", "22224240 67 12685092592097819353", "23522609 53 18042971978026444673", "23576562 1 18043817695493169740", "2838139 119 17312825965463324204", "3092352 35 17530963587972954595", "3711267 37 15791743992508289134", "4169191 19 16950280689522460743", "44880568 143 17988933240938094832", "5104073 3 10809882095247904572", "5219985 9 12607403295286966618", "58902169 19 17822010951907369990", "5911458 16 17603872173903837620", "5969126 39 15769776814583275024", "6201320 82 17314508120176807333", "636775 8 17775010123563853247", "9689198 14 13695588867017904340", "9962374 69 14907882895596708392", "999808 66 16343704348436843725" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57363, 10, -2 }, { 3114, 10, -2 }, { 203, 10, -2 }, { 167, 10, -2 }, { 2746, 10, -2 }, { 48, 10, -2 }, { -4, 10, -1 }, { -167, 10, -2 }, { -1623, 10, -2 }, { -68, 10, -1 }, { -51, 10, -2 }, { 275, 10, -2 }, { -1, 10, -2 }, { -153, 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 { 1215639, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 322, 10, 0 } } } } }, 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, 65, 113, 74, 39, 308, 191, 234, 274, 66, 283, 134, 269, 319, 100, 184, 268, 106, 131, 116, 320, 138, 290, 304, 321, 122, 144, 141, 132, 327, 10, 310, 81, 229, 63, 337, 90, 267, 303, 332, 129, 293, 218, 276, 287, 155, 278, 178, 256, 216, 149, 210, 29, 120, 150, 246, 288, 76, 182, 53, 223, 270, 298, 180, 217, 316, 55, 72, 45, 277, 105, 207, 185, 42, 189, 195, 235, 88, 336, 302, 266, 69, 219, 99, 186, 286, 9, 18, 335, 79, 115, 147, 220, 329, 159, 333, 54, 264, 142, 194, 284, 188, 204, 275, 156, 289, 172, 133, 341, 202, 98, 57, 163, 230, 19, 2, 338, 128, 143, 206, 339, 49, 252, 82, 292, 301, 205, 50, 47, 187, 11, 119, 196, 171, 137, 248, 311, 317, 169, 243, 23, 281, 340, 151, 328, 86, 173, 222, 162, 93, 203, 305, 306, 224, 300, 242, 121, 87, 175, 165, 309, 200, 41, 244, 73, 28, 213, 324, 103, 160, 43, 140, 25, 249, 238, 225, 259, 272, 146, 192, 84, 263, 262, 260, 291, 179, 280, 130, 59, 322, 193, 154, 181, 295, 190, 168, 199, 221, 80, 36, 157, 97, 323, 33, 253, 108, 67, 31, 279, 247, 255, 71, 285, 16, 101, 83, 26, 102, 24, 114, 167, 250, 211, 68, 271, 136, 325, 48, 261, 334, 170, 174, 124, 257, 94, 258, 158, 166, 231, 208, 13, 273, 282, 135, 265, 56, 215, 183, 239, 152, 312, 237, 240, 12, 15, 40, 127, 27, 91, 241, 89, 198, 214, 22, 37, 107, 20, 3, 197, 299, 95, 314, 117, 313, 318, 8, 236, 60, 145, 228, 58, 35, 104, 51, 126, 17, 5, 61, 64, 14, 110, 307, 232, 331, 118, 38, 209, 201, 32, 233, 4, 30, 46, 92, 315, 112, 326, 153, 148, 109, 254, 245, 96, 161, 44, 139, 227, 34, 123, 125, 296, 226, 85, 176, 6, 75, 52, 297, 7, 294, 77, 21, 111, 70, 164, 177, 78, 62, 251, 330, 212 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.23", "11 -0.88", "12 0.32", "13 -0.07", "14 0.14", "15 0.57", "16 0.12", "17 0.72", "18 0.12", "19 -0.14", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.08", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "28 0.18", "29 -0.15", "3 -0.36", "30 0.28", "33 0.37", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.57", "40 0.15", "41 0.15", "45 0.15", "5 -0.57", "6 0.31", "7 -0.55", "8 -0.55", "9 -0.42" } }, { 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 { 8, 10, 0 } }, { 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 { "10", "1 11 cation", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "5 6 9 10 13 14 rings", "6 16 19 20 21 23 24 rings", "6 18 22 25 26 28 29 rings" } } }, count { heavy-atom 30, 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 14 } } }