PC-Compound ::= { id { id cid 4484617 }, 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 }, element { br, br, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 20, 24, 17, 19, 11, 18, 7, 11, 33, 18, 35, 9, 10, 25, 26, 11, 27, 28, 12, 13, 14, 29, 15, 30, 16, 31, 16, 32, 34, 18, 36, 37, 20, 21, 22, 23, 38, 24, 39, 24, 40 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 43731, 10, -4 }, { 87654, 10, -4 }, { 35227, 10, -4 }, { -19835, 10, -4 }, { 10165, 10, -4 }, { -12008, 10, -4 }, { 866, 10, -4 }, { -45906, 10, -4 }, { -35428, 10, -4 }, { -59689, 10, -4 }, { -21678, 10, -4 }, { -68355, 10, -4 }, { -63443, 10, -4 }, { -81094, 10, -4 }, { -76182, 10, -4 }, { -85008, 10, -4 }, { 24716, 10, -4 }, { 11303, 10, -4 }, { 4714, 10, -3 }, { 52493, 10, -4 }, { 53688, 10, -4 }, { 64599, 10, -4 }, { 65792, 10, -4 }, { 71249, 10, -4 }, { -42849, 10, -4 }, { -46365, 10, -4 }, { -34841, 10, -4 }, { -38133, 10, -4 }, { -65389, 10, -4 }, { -56632, 10, -4 }, { -87964, 10, -4 }, { -79228, 10, -4 }, { -1391, 10, -3 }, { -94925, 10, -4 }, { 2137, 10, -4 }, { 25134, 10, -4 }, { 25415, 10, -4 }, { 49603, 10, -4 }, { 6887, 10, -3 }, { 70857, 10, -4 } }, y { { 28362, 10, -4 }, { -1677, 10, -4 }, { 138, 10, -4 }, { -14168, 10, -4 }, { 8842, 10, -4 }, { -4831, 10, -4 }, { -9068, 10, -4 }, { -6294, 10, -4 }, { -2797, 10, -4 }, { -1124, 10, -4 }, { -7856, 10, -4 }, { -9082, 10, -4 }, { 11496, 10, -4 }, { -43, 10, -2 }, { 16277, 10, -4 }, { 838, 10, -3 }, { -7743, 10, -4 }, { -1565, 10, -4 }, { -6, 10, -4 }, { 11665, 10, -4 }, { -12166, 10, -4 }, { 1117, 10, -3 }, { -12661, 10, -4 }, { -993, 10, -4 }, { -2328, 10, -4 }, { -17184, 10, -4 }, { 8072, 10, -4 }, { -7209, 10, -4 }, { -18959, 10, -4 }, { 17728, 10, -4 }, { -10446, 10, -4 }, { 26152, 10, -4 }, { 203, 10, -4 }, { 12105, 10, -4 }, { -17736, 10, -4 }, { -17728, 10, -4 }, { -8664, 10, -4 }, { -21316, 10, -4 }, { 2026, 10, -3 }, { -22215, 10, -4 } }, z { { -2011, 10, -4 }, { 17739, 10, -4 }, { -12251, 10, -4 }, { 12358, 10, -4 }, { -16798, 10, -4 }, { -7412, 10, -4 }, { -5296, 10, -4 }, { 8624, 10, -4 }, { -1947, 10, -4 }, { 5307, 10, -4 }, { 1969, 10, -4 }, { -2024, 10, -4 }, { 9645, 10, -4 }, { -5092, 10, -4 }, { 6578, 10, -4 }, { -791, 10, -4 }, { -7083, 10, -4 }, { -10377, 10, -4 }, { -5386, 10, -4 }, { -89, 10, -4 }, { -3887, 10, -4 }, { 6822, 10, -4 }, { 3024, 10, -4 }, { 8379, 10, -4 }, { 18402, 10, -4 }, { 9988, 10, -4 }, { -3299, 10, -4 }, { -11615, 10, -4 }, { -5434, 10, -4 }, { 15369, 10, -4 }, { -10835, 10, -4 }, { 992, 10, -3 }, { -16016, 10, -4 }, { -3183, 10, -4 }, { -171, 10, -4 }, { -11582, 10, -4 }, { 3835, 10, -4 }, { -8082, 10, -4 }, { 11004, 10, -4 }, { 4131, 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 "00446E0900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 599949, 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 { 47223, 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 { "10162869 55 18059284452536101167", "10429389 143 17346317073045552993", "11315181 36 10447927262264542071", "11524674 6 15430043175667846825", "125118 31 18413395332226298817", "12592606 108 15140965084335254659", "13533116 47 18187366476410134538", "13668630 136 13045940197063976810", "13673619 4 14418131828977209214", "13885169 127 12251897088808883431", "13914758 101 18408326566695219873", "14123256 10 14261352449093205831", "14251764 18 18410576192796380965", "14251764 46 18333168366603759962", "14344974 52 11959434731378353258", "14347424 109 18187927318009353988", "14729087 3 18201721735029924297", "15183329 4 17846509144483928001", "15348495 7 18115031934353738314", "15352257 5 7853574595838642625", "15419008 145 18336259042672473776", "15840311 113 17561360713264420104", "17134984 74 8935002564720995180", "1754911 235 12751238099502463995", "1818759 1 14418132890387635778", "18365409 1 12750940174680638796", "20105231 36 11530485519360652041", "20157964 124 17561090185331139366", "20554085 129 17203600476513929750", "21049683 271 13758350081606183627", "21130935 74 18041002889886772226", "21150785 3 11527948958587367306", "21267235 1 13912322374112780046", "21344244 181 10665221545295119832", "21360443 126 12319447814543938164", "21403212 168 18186517691887639499", "21792934 111 18333444339864833068", "21792961 116 14924212811879831719", "22224240 67 18342737416263728751", "23424782 7 11024104352418751093", "23516275 137 11675430769959812689", "246663 6 13190340158150318618", "28498 318 15647048261549518479", "3146122 72 13407664168833839686", "34797466 226 11743841369858245738", "4107672 100 8502387615971188799", "4325135 7 10087639303793707504", "439807 62 15647048245303073226", "445580 167 13110963128144149939", "5207 217 15267345119790344863", "5470011 282 11458427921402049890", "5719381 82 14345782835363924352", "636775 72 17845940624680981145", "6394761 36 16732702748944578187", "99344 41 18342457041131215079", "9937071 3 14707201099064270344", "9995097 26 11743831487481479997" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47822, 10, -2 }, { 314, 10, -1 }, { 174, 10, -2 }, { 125, 10, -2 }, { 2093, 10, -2 }, { 12, 10, -1 }, { -12, 10, -2 }, { 454, 10, -2 }, { -1042, 10, -2 }, { -127, 10, -2 }, { 1, 10, -2 }, { -134, 10, -2 }, { 0, 10, 0 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 97253, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 283, 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 { 2, 266, 178, 274, 251, 14, 8, 300, 145, 208, 303, 218, 5, 237, 153, 66, 164, 196, 255, 1, 284, 179, 296, 53, 193, 263, 283, 159, 242, 39, 246, 272, 213, 18, 261, 304, 216, 271, 108, 88, 235, 181, 107, 201, 205, 133, 17, 227, 19, 61, 127, 185, 126, 70, 170, 250, 207, 210, 162, 54, 131, 280, 290, 268, 221, 32, 25, 149, 190, 96, 307, 269, 9, 262, 301, 294, 273, 212, 209, 44, 233, 231, 46, 74, 48, 167, 211, 144, 91, 30, 278, 240, 75, 258, 13, 217, 222, 20, 94, 249, 114, 102, 279, 97, 257, 306, 152, 36, 26, 197, 47, 104, 180, 79, 40, 86, 243, 172, 105, 161, 121, 186, 239, 226, 302, 238, 65, 225, 128, 264, 60, 230, 120, 115, 90, 173, 77, 83, 282, 147, 16, 49, 259, 247, 43, 29, 23, 138, 252, 81, 248, 253, 129, 85, 157, 101, 42, 260, 184, 67, 139, 146, 281, 21, 140, 215, 84, 275, 95, 203, 7, 194, 73, 177, 174, 292, 109, 116, 141, 305, 35, 12, 137, 188, 245, 191, 111, 55, 224, 80, 150, 22, 228, 58, 38, 163, 24, 92, 199, 100, 118, 134, 112, 11, 51, 130, 297, 117, 223, 89, 291, 37, 256, 3, 148, 265, 78, 33, 288, 166, 295, 189, 158, 123, 10, 154, 52, 124, 106, 234, 125, 192, 15, 298, 299, 160, 56, 204, 244, 63, 220, 241, 286, 41, 59, 62, 151, 57, 99, 71, 229, 98, 214, 289, 285, 202, 64, 113, 45, 69, 28, 165, 287, 119, 4, 175, 293, 68, 50, 103, 31, 155, 219, 132, 142, 6, 254, 276, 270, 171, 267, 176, 27, 156, 143, 72, 277, 76, 236, 82, 206, 182, 122, 200, 168, 87, 187, 93, 232, 136, 169, 195, 198, 110, 135, 34, 183 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 -0.11", "10 -0.14", "11 0.57", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.34", "18 0.57", "19 0.08", "2 -0.11", "20 0.11", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.11", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.57", "6 -0.43", "7 -0.43", "8 0.14", "9 0.06" } }, { 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 { 9, 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 { "9", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 10 12 13 14 15 16 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 24, 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 4 } }