PC-Compounds ::= { { id { id cid 222284 }, 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, 73, 74, 75, 76, 77, 78, 79, 80 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 22, 68, 3, 6, 7, 14, 4, 9, 31, 5, 12, 32, 8, 10, 33, 11, 13, 34, 10, 35, 36, 15, 16, 18, 11, 37, 38, 39, 40, 41, 42, 17, 43, 44, 20, 23, 45, 46, 47, 48, 17, 19, 21, 49, 50, 51, 52, 53, 54, 22, 55, 56, 24, 57, 58, 22, 59, 60, 61, 62, 63, 64, 25, 65, 66, 26, 27, 67, 28, 29, 69, 30, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 6, bottom 7, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 9, bottom 4, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 10, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 2, top 13, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 16, bottom 15, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 20, bottom 23, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 21, bottom 19, below 61, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 24, top 27, bottom 26, below 67, parity counterclockwise, type tetrahedral } }, 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, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 84283, 10, -4 }, { -2872, 10, -4 }, { 6661, 10, -4 }, { 20573, 10, -4 }, { 26946, 10, -4 }, { -15629, 10, -4 }, { 3166, 10, -4 }, { 41197, 10, -4 }, { -1508, 10, -4 }, { 1732, 10, -3 }, { -15947, 10, -4 }, { 29596, 10, -4 }, { -28643, 10, -4 }, { -5351, 10, -4 }, { 49489, 10, -4 }, { 48561, 10, -4 }, { 44124, 10, -4 }, { 40026, 10, -4 }, { 64322, 10, -4 }, { -40376, 10, -4 }, { 63411, 10, -4 }, { 70718, 10, -4 }, { -27406, 10, -4 }, { -54119, 10, -4 }, { -6013, 10, -3 }, { -73512, 10, -4 }, { -6139, 10, -3 }, { -71854, 10, -4 }, { -85123, 10, -4 }, { -66532, 10, -4 }, { 8136, 10, -4 }, { 19672, 10, -4 }, { 28515, 10, -4 }, { -14036, 10, -4 }, { 3699, 10, -4 }, { -2615, 10, -4 }, { 1827, 10, -4 }, { -823, 10, -4 }, { 16465, 10, -4 }, { 21451, 10, -4 }, { -22573, 10, -4 }, { -1945, 10, -3 }, { 26516, 10, -4 }, { 28391, 10, -4 }, { -30802, 10, -4 }, { -11517, 10, -4 }, { 3921, 10, -4 }, { -10434, 10, -4 }, { 47706, 10, -4 }, { 43763, 10, -4 }, { 50548, 10, -4 }, { 33961, 10, -4 }, { 35533, 10, -4 }, { 49777, 10, -4 }, { 69544, 10, -4 }, { 66032, 10, -4 }, { -41226, 10, -4 }, { -38024, 10, -4 }, { 6475, 10, -3 }, { 67975, 10, -4 }, { 70668, 10, -4 }, { -21696, 10, -4 }, { -23016, 10, -4 }, { -37088, 10, -4 }, { -53698, 10, -4 }, { -6102, 10, -3 }, { -53012, 10, -4 }, { 88822, 10, -4 }, { -76409, 10, -4 }, { -51513, 10, -4 }, { -67719, 10, -4 }, { -63166, 10, -4 }, { -70729, 10, -4 }, { -80683, 10, -4 }, { -94262, 10, -4 }, { -83075, 10, -4 }, { -87293, 10, -4 }, { -77023, 10, -4 }, { -6583, 10, -3 }, { -6062, 10, -3 } }, y { { 6445, 10, -4 }, { 123, 10, -4 }, { -1109, 10, -3 }, { -10191, 10, -4 }, { 3603, 10, -4 }, { -4188, 10, -4 }, { 13472, 10, -4 }, { 518, 10, -3 }, { -23825, 10, -4 }, { 15493, 10, -4 }, { -1955, 10, -3 }, { -21558, 10, -4 }, { 2524, 10, -4 }, { 425, 10, -4 }, { -7622, 10, -4 }, { 17012, 10, -4 }, { -19334, 10, -4 }, { 8086, 10, -4 }, { -6661, 10, -4 }, { -3133, 10, -4 }, { 18086, 10, -4 }, { 503, 10, -3 }, { 17731, 10, -4 }, { 3345, 10, -4 }, { 1702, 10, -4 }, { 9571, 10, -4 }, { -13295, 10, -4 }, { 24548, 10, -4 }, { 4009, 10, -4 }, { -15939, 10, -4 }, { -10087, 10, -4 }, { -11253, 10, -4 }, { 3581, 10, -4 }, { -2228, 10, -4 }, { 13832, 10, -4 }, { 22158, 10, -4 }, { -31891, 10, -4 }, { -27486, 10, -4 }, { 1737, 10, -3 }, { 24647, 10, -4 }, { -2267, 10, -3 }, { -24429, 10, -4 }, { -30945, 10, -4 }, { -22953, 10, -4 }, { 298, 10, -4 }, { 8977, 10, -4 }, { 1241, 10, -4 }, { -8588, 10, -4 }, { 1596, 10, -3 }, { 26533, 10, -4 }, { -28015, 10, -4 }, { 55, 10, -3 }, { 17885, 10, -4 }, { 8208, 10, -4 }, { -15905, 10, -4 }, { -5614, 10, -4 }, { -13958, 10, -4 }, { -1748, 10, -4 }, { 20909, 10, -4 }, { 26215, 10, -4 }, { 3133, 10, -4 }, { 22064, 10, -4 }, { 20625, 10, -4 }, { 22738, 10, -4 }, { 13861, 10, -4 }, { -1285, 10, -4 }, { 6155, 10, -4 }, { -1928, 10, -4 }, { 8845, 10, -4 }, { -17996, 10, -4 }, { -18528, 10, -4 }, { 2862, 10, -3 }, { 26604, 10, -4 }, { 30059, 10, -4 }, { 975, 10, -3 }, { 4563, 10, -4 }, { -6401, 10, -4 }, { -13048, 10, -4 }, { -26622, 10, -4 }, { -10488, 10, -4 } }, z { { -1446, 10, -4 }, { 1257, 10, -4 }, { 5847, 10, -4 }, { -507, 10, -4 }, { 2868, 10, -4 }, { 8897, 10, -4 }, { 5839, 10, -4 }, { -3802, 10, -4 }, { 3886, 10, -4 }, { 157, 10, -4 }, { 7117, 10, -4 }, { 4526, 10, -4 }, { 4751, 10, -4 }, { -1403, 10, -3 }, { -2058, 10, -4 }, { 3164, 10, -4 }, { 1786, 10, -4 }, { -18959, 10, -4 }, { -4787, 10, -4 }, { 13029, 10, -4 }, { -274, 10, -4 }, { 265, 10, -3 }, { 6174, 10, -4 }, { 10658, 10, -4 }, { -3544, 10, -4 }, { -5286, 10, -4 }, { -7206, 10, -4 }, { -2412, 10, -4 }, { 3, 10, -1 }, { -21295, 10, -4 }, { 16735, 10, -4 }, { -11375, 10, -4 }, { 1378, 10, -3 }, { 19617, 10, -4 }, { 16796, 10, -4 }, { 2718, 10, -4 }, { 10494, 10, -4 }, { -6419, 10, -4 }, { -10586, 10, -4 }, { 4545, 10, -4 }, { -1037, 10, -4 }, { 16282, 10, -4 }, { -237, 10, -4 }, { 15342, 10, -4 }, { -5765, 10, -4 }, { -16956, 10, -4 }, { -19767, 10, -4 }, { -17605, 10, -4 }, { 14065, 10, -4 }, { 602, 10, -4 }, { 3055, 10, -4 }, { -24087, 10, -4 }, { -20865, 10, -4 }, { -23943, 10, -4 }, { -1999, 10, -4 }, { -15576, 10, -4 }, { 11687, 10, -4 }, { 23677, 10, -4 }, { -1079, 10, -3 }, { 5509, 10, -4 }, { 13455, 10, -4 }, { -2044, 10, -4 }, { 15773, 10, -4 }, { 5416, 10, -4 }, { 13574, 10, -4 }, { 17837, 10, -4 }, { -10628, 10, -4 }, { 515, 10, -4 }, { -15847, 10, -4 }, { -6633, 10, -4 }, { 49, 10, -4 }, { -7684, 10, -4 }, { 8277, 10, -4 }, { -5842, 10, -4 }, { 1096, 10, -4 }, { 13735, 10, -4 }, { 453, 10, -4 }, { -22378, 10, -4 }, { -23593, 10, -4 }, { -28719, 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 "0003644C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 909091, 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 { 50849, 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 17894912962691494840", "10076449 9 11383835982963215482", "10411042 1 17832142720078186058", "11135609 187 18410853248584332891", "11135926 11 18259699000522354623", "11315181 36 17632860837383960579", "12082328 90 18409166619981770583", "12236239 1 17989208144091680235", "12838862 33 18337379509782536968", "13533116 47 18342458102240903018", "13690498 29 17987786524120535047", "13782708 43 13542465341568485693", "14117953 113 18261119573829353044", "14251764 18 18343302578599469754", "14251764 46 18259704502385562184", "14856354 85 16343703249310428493", "15131766 46 15794290607525213190", "15142383 8 17240198846641461188", "15183329 4 18060137631200354107", "15352257 5 12103842359007724805", "15439362 3 17982163732782906712", "15461852 350 18202004364841154580", "1577012 14 18411976954032003219", "15849732 13 18260832609109029677", "18681886 176 17917702539820496131", "20105231 36 10159704616242060456", "20157964 124 18410014308169195138", "21150785 3 17490151919498884705", "21298829 104 18334577940605644357", "21792934 111 18335973174265083016", "23559900 14 18339078314701993961", "255183 451 17912371927388375470", "2838139 119 18261111898427590197", "335352 9 18410580587724291966", "350125 39 18335420144953151713", "3633792 109 18340491071152922336", "4073 2 18113343033286644251", "4325135 7 18272370863067426989", "4760202 170 18340195333234445469", "5104073 3 18189347787725460544", "54039377 194 17917145131061195975", "59755656 215 18334859398264945875", "6009941 240 17385730222093131690", "6086070 43 17632293527242487011", "6328613 192 18411699885675543795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61152, 10, -2 }, { 2314, 10, -2 }, { 224, 10, -2 }, { 121, 10, -2 }, { 1441, 10, -2 }, { 26, 10, -2 }, { -49, 10, -2 }, { -68, 10, -1 }, { -435, 10, -2 }, { 18, 10, -2 }, { 8, 10, -2 }, { 118, 10, -2 }, { 2, 10, -1 }, { -94, 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 { 1259421, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3516, 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, 7, 8, 4, 9, 6, 2, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.68", "12 0.14", "15 -0.28", "17 -0.29", "19 0.14", "22 0.28", "51 0.15", "68 0.4", "8 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 { 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 1 acceptor", "1 1 donor", "1 23 hydrophobe", "1 30 hydrophobe", "3 26 28 29 hydrophobe", "5 2 3 6 9 11 rings", "6 13 20 24 25 26 27 hydrophobe", "6 2 3 4 5 7 10 rings", "6 4 5 8 12 15 17 rings", "6 8 15 16 19 21 22 rings" } } }, count { heavy-atom 30, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }