PC-Compounds ::= { { id { id cid 52896475 }, 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 }, element { s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 18, 20, 20, 21, 22, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 18, 19, 15, 22, 14, 17, 19, 23, 10, 14, 19, 11, 17, 35, 13, 23, 39, 11, 31, 32, 33, 34, 16, 17, 20, 15, 16, 18, 21, 36, 24, 21, 37, 38, 23, 40, 41, 25, 42, 26, 27, 28, 43, 29, 44, 30, 45, 30, 46, 47 }, order { single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 18, ltop 1, lbottom 14, right 24, rtop 42, rbottom 25, parity opposite, type planar } }, 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 }, conformers { { x { { 43468, 10, -4 }, { -50067, 10, -4 }, { 15426, 10, -4 }, { 16605, 10, -4 }, { 5364, 10, -3 }, { -54743, 10, -4 }, { 34351, 10, -4 }, { 11688, 10, -4 }, { -35218, 10, -4 }, { 32953, 10, -4 }, { 25121, 10, -4 }, { -5752, 10, -4 }, { -27363, 10, -4 }, { 25269, 10, -4 }, { -3274, 10, -3 }, { -13898, 10, -4 }, { 8254, 10, -4 }, { 29278, 10, -4 }, { 44753, 10, -4 }, { -11052, 10, -4 }, { -24519, 10, -4 }, { -53142, 10, -4 }, { -48036, 10, -4 }, { 22563, 10, -4 }, { 1038, 10, -3 }, { 11429, 10, -4 }, { -2187, 10, -4 }, { -92, 10, -4 }, { -13707, 10, -4 }, { -1266, 10, -3 }, { 42923, 10, -4 }, { 27906, 10, -4 }, { 24277, 10, -4 }, { 30201, 10, -4 }, { 4505, 10, -4 }, { -9955, 10, -4 }, { -4904, 10, -4 }, { -28493, 10, -4 }, { -31117, 10, -4 }, { -48364, 10, -4 }, { -63935, 10, -4 }, { 25959, 10, -4 }, { 21157, 10, -4 }, { -3164, 10, -4 }, { 723, 10, -4 }, { -23493, 10, -4 }, { -21632, 10, -4 } }, y { { -441, 10, -3 }, { 124, 10, -2 }, { -7704, 10, -4 }, { 22647, 10, -4 }, { 15867, 10, -4 }, { -3611, 10, -4 }, { 566, 10, -3 }, { 23865, 10, -4 }, { 4962, 10, -4 }, { 14105, 10, -4 }, { 26761, 10, -4 }, { 19372, 10, -4 }, { 10774, 10, -4 }, { -4601, 10, -4 }, { 14424, 10, -4 }, { 13397, 10, -4 }, { 21971, 10, -4 }, { -11457, 10, -4 }, { 7484, 10, -4 }, { 22904, 10, -4 }, { 20522, 10, -4 }, { -1852, 10, -4 }, { 113, 10, -4 }, { -21739, 10, -4 }, { -27857, 10, -4 }, { -38285, 10, -4 }, { -23213, 10, -4 }, { -44072, 10, -4 }, { -28999, 10, -4 }, { -3943, 10, -3 }, { 16839, 10, -4 }, { 8459, 10, -4 }, { 32912, 10, -4 }, { 32694, 10, -4 }, { 23814, 10, -4 }, { 10286, 10, -4 }, { 27661, 10, -4 }, { 23556, 10, -4 }, { 4499, 10, -4 }, { -10742, 10, -4 }, { -3623, 10, -4 }, { -26384, 10, -4 }, { -42009, 10, -4 }, { -15077, 10, -4 }, { -52189, 10, -4 }, { -25365, 10, -4 }, { -43926, 10, -4 } }, z { { -14007, 10, -4 }, { -13471, 10, -4 }, { 11731, 10, -4 }, { -10663, 10, -4 }, { -751, 10, -4 }, { 20735, 10, -4 }, { 7948, 10, -4 }, { 11964, 10, -4 }, { 12548, 10, -4 }, { 19507, 10, -4 }, { 16447, 10, -4 }, { -4399, 10, -4 }, { 2405, 10, -4 }, { 5165, 10, -4 }, { -9992, 10, -4 }, { 5213, 10, -4 }, { -1471, 10, -4 }, { -7358, 10, -4 }, { -1111, 10, -4 }, { -16782, 10, -4 }, { -19552, 10, -4 }, { -2962, 10, -4 }, { 11079, 10, -4 }, { -12566, 10, -4 }, { -6935, 10, -4 }, { 2269, 10, -4 }, { -10813, 10, -4 }, { 7595, 10, -4 }, { -5488, 10, -4 }, { 3716, 10, -4 }, { 23141, 10, -4 }, { 27434, 10, -4 }, { 25465, 10, -4 }, { 8763, 10, -4 }, { 19123, 10, -4 }, { 14855, 10, -4 }, { -24379, 10, -4 }, { -29211, 10, -4 }, { 21839, 10, -4 }, { -7214, 10, -4 }, { -2606, 10, -4 }, { -21803, 10, -4 }, { 5388, 10, -4 }, { -17961, 10, -4 }, { 14764, 10, -4 }, { -849, 10, -3 }, { 7868, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032722DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 684882, 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 { 45691, 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 { "10316853 100 18338523035892537035", "11014199 57 17398672788291798578", "114674 6 18339920411701737835", "11488393 25 18126008165349905694", "11578080 2 17700411662035288264", "12035758 1 18272640248069811778", "12156800 1 17905920280295908990", "12422481 6 18195534915516740202", "12596602 18 17060048294563037133", "13402501 40 18410579478441217399", "13561361 72 18192436492245870675", "1361 2 18336535067577655373", "13726171 33 18051421961679030808", "17138139 8 17269433872960572375", "20511986 3 14923943491897529725", "20764821 26 18338501032342452926", "21033648 29 18340469123881511689", "21197605 99 18055914535982823679", "23559900 14 17684359564730543871", "238 59 18123743154284831190", "3052486 1 18263084473579599166", "3298306 158 18337659820432687781", "3737641 26 18126298449261458845", "392239 28 18341334379476342839", "469060 322 18042388262217137127", "508706 21 18337952427717183967", "5282274 181 18268712877553948505", "6669772 16 18341884179010043594", "86090 222 18410583889821270475", "9795274 37 17760646962562291162" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58666, 10, -2 }, { 973, 10, -2 }, { 491, 10, -2 }, { 176, 10, -2 }, { 623, 10, -2 }, { 563, 10, -2 }, { 18, 10, -2 }, { -396, 10, -2 }, { 69, 10, -2 }, { -149, 10, -2 }, { 29, 10, -2 }, { 49, 10, -2 }, { -73, 10, -2 }, { 202, 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 { 1254799, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3247, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 101, 76, 86, 52, 129, 132, 79, 25, 134, 22, 80, 2, 27, 121, 37, 104, 97, 115, 140, 120, 77, 83, 30, 26, 60, 111, 91, 135, 71, 41, 138, 18, 119, 5, 96, 85, 82, 90, 14, 15, 87, 95, 23, 118, 110, 51, 81, 105, 74, 137, 13, 78, 44, 3, 32, 11, 16, 93, 106, 40, 84, 34, 50, 38, 127, 19, 89, 6, 47, 69, 124, 130, 67, 128, 46, 88, 24, 8, 9, 136, 92, 53, 112, 66, 126, 133, 143, 144, 49, 56, 68, 45, 31, 4, 73, 94, 72, 39, 125, 131, 59, 61, 141, 100, 29, 62, 117, 123, 57, 102, 139, 20, 63, 12, 7, 33, 28, 142, 65, 54, 64, 58, 107, 17, 98, 55, 114, 108, 122, 42, 103, 48, 70, 75, 113, 21, 116, 10, 109, 43, 99, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.24", "10 0.3", "11 0.3", "12 0.09", "13 0.12", "14 0.62", "15 0.1", "16 -0.15", "17 0.54", "18 0.12", "19 0.77", "2 -0.33", "20 -0.15", "21 -0.15", "22 0.29", "23 0.57", "24 -0.18", "25 0.03", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.57", "7 -0.42", "8 -0.73", "9 -0.55" } }, { 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 { 7, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "5 1 7 14 18 19 rings", "6 12 13 15 16 20 21 rings", "6 2 9 13 15 22 23 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }