PC-Compounds ::= { { id { id cid 62528 }, 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 }, element { cl, o, o, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 7, 7, 8, 10, 11, 9, 14, 15, 10, 12, 21, 9, 28, 29, 30, 31, 13, 12, 16, 17, 18, 32, 33, 19, 34, 35, 20, 36, 37, 22, 38, 21, 39, 23, 24, 40, 41, 42, 43, 44, 45, 22, 46, 25, 47, 26, 48, 27, 49, 27, 50 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -72489, 10, -4 }, { 35007, 10, -4 }, { 13714, 10, -4 }, { 7698, 10, -4 }, { 24463, 10, -4 }, { -8644, 10, -4 }, { 22997, 10, -4 }, { 1426, 10, -3 }, { 18122, 10, -4 }, { -5742, 10, -4 }, { 13883, 10, -4 }, { 3471, 10, -4 }, { -15458, 10, -4 }, { 36227, 10, -4 }, { 28214, 10, -4 }, { 27283, 10, -4 }, { 6417, 10, -4 }, { -29931, 10, -4 }, { 42344, 10, -4 }, { 1601, 10, -3 }, { 19801, 10, -4 }, { 30033, 10, -4 }, { -37344, 10, -4 }, { -35173, 10, -4 }, { -50597, 10, -4 }, { -48427, 10, -4 }, { -5614, 10, -3 }, { 22841, 10, -4 }, { 7643, 10, -4 }, { 24707, 10, -4 }, { 8892, 10, -4 }, { -14679, 10, -4 }, { -13079, 10, -4 }, { 43739, 10, -4 }, { 3356, 10, -3 }, { 3597, 10, -3 }, { 32011, 10, -4 }, { 35262, 10, -4 }, { -1734, 10, -4 }, { 49506, 10, -4 }, { 348, 10, -2 }, { 4796, 10, -3 }, { 18344, 10, -4 }, { 7496, 10, -4 }, { 12956, 10, -4 }, { 40462, 10, -4 }, { -33095, 10, -4 }, { -29223, 10, -4 }, { -56485, 10, -4 }, { -52609, 10, -4 } }, y { { 36, 10, -2 }, { 519, 10, -2 }, { 5638, 10, -3 }, { -3876, 10, -4 }, { -36699, 10, -4 }, { 10529, 10, -4 }, { 48317, 10, -4 }, { -16376, 10, -4 }, { -24069, 10, -4 }, { -1985, 10, -4 }, { 8223, 10, -4 }, { 1705, 10, -3 }, { -13035, 10, -4 }, { -34373, 10, -4 }, { -44169, 10, -4 }, { 12085, 10, -4 }, { 30571, 10, -4 }, { -8823, 10, -4 }, { -47601, 10, -4 }, { -46562, 10, -4 }, { 34676, 10, -4 }, { 2558, 10, -3 }, { -4619, 10, -4 }, { -9334, 10, -4 }, { -751, 10, -4 }, { -5467, 10, -4 }, { -1176, 10, -4 }, { -1353, 10, -3 }, { -2229, 10, -3 }, { -17929, 10, -4 }, { -25686, 10, -4 }, { -17548, 10, -4 }, { -21056, 10, -4 }, { -28122, 10, -4 }, { -29567, 10, -4 }, { -39026, 10, -4 }, { -54103, 10, -4 }, { 5056, 10, -4 }, { 37419, 10, -4 }, { -45908, 10, -4 }, { -54604, 10, -4 }, { -52391, 10, -4 }, { -54174, 10, -4 }, { -50287, 10, -4 }, { -37626, 10, -4 }, { 28665, 10, -4 }, { -424, 10, -3 }, { -12643, 10, -4 }, { 2578, 10, -4 }, { -5843, 10, -4 } }, z { { 3556, 10, -4 }, { 3234, 10, -4 }, { 6135, 10, -4 }, { -5327, 10, -4 }, { 597, 10, -4 }, { -926, 10, -4 }, { 3664, 10, -4 }, { -8432, 10, -4 }, { 4168, 10, -4 }, { -3699, 10, -4 }, { -3478, 10, -4 }, { -747, 10, -4 }, { -5019, 10, -4 }, { -7805, 10, -4 }, { 12617, 10, -4 }, { -3948, 10, -4 }, { 1687, 10, -4 }, { -2846, 10, -4 }, { -12003, 10, -4 }, { 21299, 10, -4 }, { 1267, 10, -4 }, { -1503, 10, -4 }, { -13691, 10, -4 }, { 9904, 10, -4 }, { -11699, 10, -4 }, { 11898, 10, -4 }, { 1096, 10, -4 }, { -14577, 10, -4 }, { -14855, 10, -4 }, { 1046, 10, -3 }, { 9821, 10, -4 }, { -14995, 10, -4 }, { 208, 10, -3 }, { -2823, 10, -4 }, { -17249, 10, -4 }, { 1843, 10, -3 }, { 10026, 10, -4 }, { -6059, 10, -4 }, { 3809, 10, -4 }, { -20127, 10, -4 }, { -15759, 10, -4 }, { -3922, 10, -4 }, { 28835, 10, -4 }, { 15496, 10, -4 }, { 26834, 10, -4 }, { -1849, 10, -4 }, { -23676, 10, -4 }, { 18363, 10, -4 }, { -20208, 10, -4 }, { 21925, 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 "0000F44000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 574822, 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 { 40785, 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 { "10074138 170 16967428415081677290", "10411042 1 18196095434534755654", "11265709 11 18195246611637292215", "12293681 160 18118997791602789382", "12516196 113 18266458702708608639", "12522641 24 18261403192380074403", "12549972 3 17967829232207705395", "12553582 1 18194394494484523831", "12788726 201 17615409160351198835", "13140716 1 18194119856931107057", "13533116 47 18408327675298020003", "13590594 115 18123764053854182505", "13757389 114 17324091806578645020", "13785724 45 18198349450778210967", "138480 1 18411699846672607142", "13955234 65 18409167736018977571", "14790565 3 17979074117349887029", "15042514 8 17618223901533411607", "15081414 286 18412540977226036662", "15775530 1 17970603234992600309", "15878777 1 16192497460343148086", "15927050 60 18267589189709153823", "16087824 20 17547575873498907181", "16992752 21 18050859810510554862", "17980427 26 18198051671989367084", "1813 80 17986120608146545671", "19784866 34 18124877017414669709", "20101258 96 18051703139806566986", "20505436 4 17772481329152003231", "21033648 29 17837206348474399393", "21049683 271 18188785967253628726", "21120745 212 17905900175870617254", "2132832 1 18058733481858391729", "21344244 78 18270386197176558691", "23559900 14 18410011023031072595", "23845131 108 17975411631406436523", "3091708 16 9215158139724431070", "376196 1 17556579073379005156", "4058900 60 18193009320175705368", "5104073 3 18046619285818585257", "513202 73 17480864125726401439", "5385378 56 18411984701968317553", "6058803 2 18131350843669214959", "633830 44 18057044833445301045", "6697151 62 18193254335971118935", "77188 2 18267869376257946254", "79837 15 17615968145949124515", "9896288 288 17255678024867249136", "9981440 41 17977943815443580977" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52585, 10, -2 }, { 11, 10, 0 }, { 806, 10, -2 }, { 124, 10, -2 }, { 2126, 10, -2 }, { 921, 10, -2 }, { -24, 10, -2 }, { -942, 10, -2 }, { 37, 10, -2 }, { -163, 10, -1 }, { -274, 10, -2 }, { -9, 10, -2 }, { -142, 10, -2 }, { 32, 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 { 111394, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2987, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 28, 29, 36, 47, 33, 52, 55, 54, 38, 44, 37, 35, 17, 22, 50, 25, 41, 42, 19, 31, 4, 51, 56, 53, 40, 39, 16, 23, 8, 32, 46, 24, 49, 5, 45, 48, 3, 21, 12, 11, 43, 27, 14, 34, 20, 7, 18, 1, 15, 9, 30, 6, 26, 10, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.01", "11 -0.15", "12 0.23", "13 0.32", "14 0.27", "15 0.27", "16 -0.15", "17 -0.15", "18 -0.14", "2 -0.52", "21 0.13", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "3 -0.52", "38 0.15", "39 0.15", "4 0.05", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "6 -0.57", "7 0.91", "8 0.26", "9 0.27" } }, { 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 { "8", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 5 cation", "3 4 6 10 cation", "5 4 6 10 11 12 rings", "6 11 12 16 17 21 22 rings", "6 18 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 1 } } }