PC-Compounds ::= { { id { id cid 5283128 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 51, 17, 54, 20, 56, 20, 6, 7, 25, 26, 9, 27, 28, 12, 29, 30, 10, 11, 31, 32, 15, 33, 34, 13, 35, 36, 18, 37, 16, 38, 20, 39, 40, 16, 17, 41, 42, 44, 45, 46, 43, 19, 47, 21, 48, 22, 49, 23, 50, 24, 52, 24, 53, 55 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 1, top 8, bottom 18, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 19, bottom 14, below 47, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 7, lbottom 38, right 16, rtop 14, rbottom 43, parity same, type planar }, planar { left 18, ltop 11, lbottom 48, right 21, rtop 50, rbottom 23, parity opposite, type planar }, planar { left 19, ltop 17, lbottom 49, right 22, rtop 52, rbottom 24, parity opposite, type planar }, planar { left 23, ltop 21, lbottom 53, right 24, rtop 55, rbottom 22, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 53952, 10, -4 }, { -37076, 10, -4 }, { 92115, 10, -4 }, { 93778, 10, -4 }, { -59688, 10, -4 }, { -73992, 10, -4 }, { -57305, 10, -4 }, { 52446, 10, -4 }, { -75852, 10, -4 }, { 67078, 10, -4 }, { 46136, 10, -4 }, { -64739, 10, -4 }, { 73215, 10, -4 }, { -45273, 10, -4 }, { -89647, 10, -4 }, { -59367, 10, -4 }, { -35425, 10, -4 }, { 31821, 10, -4 }, { -21094, 10, -4 }, { 8733, 10, -3 }, { 23298, 10, -4 }, { -12528, 10, -4 }, { 966, 10, -3 }, { 1156, 10, -4 }, { -56553, 10, -4 }, { -5303, 10, -3 }, { -77283, 10, -4 }, { -80714, 10, -4 }, { -46538, 10, -4 }, { -60522, 10, -4 }, { 46623, 10, -4 }, { 52074, 10, -4 }, { -68478, 10, -4 }, { -73638, 10, -4 }, { 73074, 10, -4 }, { 67675, 10, -4 }, { 46966, 10, -4 }, { -75056, 10, -4 }, { 73415, 10, -4 }, { 67101, 10, -4 }, { -45356, 10, -4 }, { -41964, 10, -4 }, { -65443, 10, -4 }, { -91973, 10, -4 }, { -9018, 10, -3 }, { -97327, 10, -4 }, { -37578, 10, -4 }, { 28195, 10, -4 }, { -17777, 10, -4 }, { 26554, 10, -4 }, { 51005, 10, -4 }, { -15907, 10, -4 }, { 6363, 10, -4 }, { -46077, 10, -4 }, { 4438, 10, -4 }, { 101231, 10, -4 } }, y { { 7737, 10, -4 }, { 37424, 10, -4 }, { -13722, 10, -4 }, { -15929, 10, -4 }, { -16467, 10, -4 }, { -21964, 10, -4 }, { -279, 10, -3 }, { -2066, 10, -4 }, { -36264, 10, -4 }, { -6664, 10, -4 }, { -1317, 10, -4 }, { 8396, 10, -4 }, { -7205, 10, -4 }, { 14912, 10, -4 }, { -42145, 10, -4 }, { 16286, 10, -4 }, { 24075, 10, -4 }, { 3207, 10, -4 }, { 2018, 10, -3 }, { -1264, 10, -3 }, { 6094, 10, -4 }, { 17283, 10, -4 }, { 10347, 10, -4 }, { 13228, 10, -4 }, { -16136, 10, -4 }, { -23666, 10, -4 }, { -21591, 10, -4 }, { -1534, 10, -3 }, { -805, 10, -4 }, { -3179, 10, -4 }, { -8897, 10, -4 }, { 7856, 10, -4 }, { -42775, 10, -4 }, { -36505, 10, -4 }, { 68, 10, -4 }, { -16584, 10, -4 }, { -11197, 10, -4 }, { 10059, 10, -4 }, { 2858, 10, -4 }, { -13677, 10, -4 }, { 17407, 10, -4 }, { 4477, 10, -4 }, { 24219, 10, -4 }, { -42511, 10, -4 }, { -52333, 10, -4 }, { -36139, 10, -4 }, { 24151, 10, -4 }, { 3982, 10, -4 }, { 19702, 10, -4 }, { 5332, 10, -4 }, { 7007, 10, -4 }, { 17802, 10, -4 }, { 11084, 10, -4 }, { 40299, 10, -4 }, { 12487, 10, -4 }, { -17343, 10, -4 } }, z { { -24109, 10, -4 }, { 10201, 10, -4 }, { 24318, 10, -4 }, { 1787, 10, -4 }, { -1796, 10, -4 }, { -2511, 10, -4 }, { -8311, 10, -4 }, { -2263, 10, -4 }, { 2621, 10, -4 }, { -2483, 10, -4 }, { -16265, 10, -4 }, { -1598, 10, -4 }, { 11517, 10, -4 }, { 12825, 10, -4 }, { 283, 10, -4 }, { 7827, 10, -4 }, { 5416, 10, -4 }, { -17502, 10, -4 }, { 7767, 10, -4 }, { 11645, 10, -4 }, { -7548, 10, -4 }, { -2142, 10, -4 }, { -9822, 10, -4 }, { 144, 10, -4 }, { 8715, 10, -4 }, { -6729, 10, -4 }, { -12975, 10, -4 }, { 3079, 10, -4 }, { -8723, 10, -4 }, { -18796, 10, -4 }, { 4039, 10, -4 }, { 2421, 10, -4 }, { -2231, 10, -4 }, { 13359, 10, -4 }, { -8729, 10, -4 }, { -7134, 10, -4 }, { -20957, 10, -4 }, { -4574, 10, -4 }, { 15845, 10, -4 }, { 1791, 10, -3 }, { 23522, 10, -4 }, { 12275, 10, -4 }, { 121, 10, -2 }, { -10406, 10, -4 }, { 4243, 10, -4 }, { 5258, 10, -4 }, { -5342, 10, -4 }, { -27754, 10, -4 }, { 1812, 10, -3 }, { 2786, 10, -4 }, { -33351, 10, -4 }, { -12462, 10, -4 }, { -20162, 10, -4 }, { 7909, 10, -4 }, { 10488, 10, -4 }, { 24483, 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 "00509D3800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 177891, 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 { 4573, 10, -2 } }, { 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 16845285004598761372", "11146346 171 17704083881085911286", "11408170 132 8574717906267080104", "12643181 29 18413107248249383677", "13008946 113 9439142943316922624", "13974486 7 18126840728604240095", "14359421 15 18115583885783275043", "14461889 52 17775284937668429206", "14647877 103 10303816492892174339", "14918687 75 18186236213924061210", "14919807 6 11386358223924534370", "15519825 34 18410851058361800530", "1768 4 15338824375291821176", "19303781 99 18270110344802538455", "20609170 45 10810432925584794104", "21987483 16 18265332991932710544", "22002106 203 17844520201718463383", "270888 7 8141544362649913813", "5719381 82 18408888464867242651", "5874358 3 18187358856847773410", "59682541 35 17417806232625529904", "636783 213 17894902980998512050", "9953998 17 17560800992451399233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 343, 10, -1 }, { 394, 10, -2 }, { 162, 10, -2 }, { 3582, 10, -2 }, { 212, 10, -2 }, { 13, 10, -2 }, { 3791, 10, -2 }, { -1047, 10, -2 }, { -1379, 10, -2 }, { -129, 10, -2 }, { 409, 10, -2 }, { -9, 10, -2 }, { -371, 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 { 893162, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2877, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 29, 59, 46, 95, 143, 14, 114, 6, 25, 88, 98, 120, 142, 37, 111, 107, 136, 55, 67, 57, 75, 99, 45, 56, 65, 106, 127, 125, 84, 104, 90, 109, 86, 144, 61, 115, 51, 34, 132, 145, 112, 113, 131, 17, 42, 122, 147, 82, 31, 97, 118, 146, 24, 64, 133, 116, 130, 49, 83, 69, 78, 128, 77, 87, 110, 16, 54, 36, 13, 35, 124, 91, 135, 92, 60, 39, 137, 72, 119, 3, 103, 48, 121, 94, 134, 26, 32, 85, 74, 62, 81, 89, 105, 79, 2, 140, 100, 50, 102, 27, 101, 73, 58, 41, 5, 10, 21, 126, 66, 117, 93, 70, 19, 47, 52, 53, 108, 141, 8, 139, 4, 44, 68, 76, 129, 96, 40, 20, 11, 15, 43, 38, 71, 22, 12, 28, 138, 33, 123, 30, 7, 9, 23, 80, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "11 0.42", "12 -0.29", "13 0.06", "14 0.14", "16 -0.29", "17 0.42", "18 -0.29", "19 -0.29", "2 -0.68", "20 0.66", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.65", "38 0.15", "4 -0.57", "43 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.4", "52 0.15", "53 0.15", "54 0.4", "55 0.15", "56 0.5", "7 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 { 14, 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 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 20 anion", "5 5 6 7 9 12 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }