PC-Compounds ::= { { id { id cid 70441884 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 13, 13, 14, 15, 15, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 10, 15, 7, 9, 11, 43, 17, 10, 16, 17, 21, 36, 17, 18, 29, 10, 12, 13, 11, 14, 12, 30, 14, 31, 32, 16, 19, 20, 33, 34, 35, 22, 37, 23, 38, 24, 25, 23, 39, 40, 26, 41, 27, 42, 28, 44, 28, 45, 46 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 17, bottom 18, below 29, parity any, 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 }, conformers { { x { { 36572, 10, -4 }, { -16471, 10, -4 }, { 5495, 10, -4 }, { -41167, 10, -4 }, { 46109, 10, -4 }, { -42771, 10, -4 }, { -25936, 10, -4 }, { 21712, 10, -4 }, { -391, 10, -3 }, { 3497, 10, -3 }, { 7115, 10, -4 }, { 19926, 10, -4 }, { 10689, 10, -4 }, { -2122, 10, -4 }, { 53718, 10, -4 }, { 56951, 10, -4 }, { -37459, 10, -4 }, { -308, 10, -2 }, { 63597, 10, -4 }, { 70561, 10, -4 }, { -53479, 10, -4 }, { 76987, 10, -4 }, { 80447, 10, -4 }, { -57592, 10, -4 }, { -59922, 10, -4 }, { -68147, 10, -4 }, { -70479, 10, -4 }, { -74592, 10, -4 }, { -21243, 10, -4 }, { 28454, 10, -4 }, { 11407, 10, -4 }, { -10596, 10, -4 }, { -35488, 10, -4 }, { -22408, 10, -4 }, { -38134, 10, -4 }, { -3866, 10, -3 }, { 6097, 10, -3 }, { 73375, 10, -4 }, { 84791, 10, -4 }, { 90915, 10, -4 }, { -52658, 10, -4 }, { -57306, 10, -4 }, { 14195, 10, -4 }, { -71351, 10, -4 }, { -75502, 10, -4 }, { -82811, 10, -4 } }, y { { -17284, 10, -4 }, { 21363, 10, -4 }, { 3779, 10, -3 }, { 13665, 10, -4 }, { 6199, 10, -4 }, { -698, 10, -4 }, { 16577, 10, -4 }, { 5146, 10, -4 }, { 16124, 10, -4 }, { -54, 10, -3 }, { 24366, 10, -4 }, { 18877, 10, -4 }, { -3097, 10, -4 }, { 2393, 10, -4 }, { -15711, 10, -4 }, { -2366, 10, -4 }, { 9768, 10, -4 }, { 28209, 10, -4 }, { -25576, 10, -4 }, { 1206, 10, -4 }, { -9252, 10, -4 }, { -21774, 10, -4 }, { -8564, 10, -4 }, { -19274, 10, -4 }, { -7657, 10, -4 }, { -27701, 10, -4 }, { -16083, 10, -4 }, { -26105, 10, -4 }, { 9329, 10, -4 }, { 25388, 10, -4 }, { -138, 10, -2 }, { -4133, 10, -4 }, { 35897, 10, -4 }, { 3298, 10, -3 }, { 24928, 10, -4 }, { -2556, 10, -4 }, { -3591, 10, -3 }, { 11497, 10, -4 }, { -29255, 10, -4 }, { -5793, 10, -4 }, { -20626, 10, -4 }, { -162, 10, -4 }, { 41884, 10, -4 }, { -35506, 10, -4 }, { -14856, 10, -4 }, { -32667, 10, -4 } }, z { { 2345, 10, -4 }, { -3096, 10, -4 }, { 1406, 10, -4 }, { -11934, 10, -4 }, { -2433, 10, -4 }, { 6566, 10, -4 }, { 6441, 10, -4 }, { -1358, 10, -4 }, { -251, 10, -3 }, { -762, 10, -4 }, { -254, 10, -4 }, { 323, 10, -4 }, { -3616, 10, -4 }, { -419, 10, -3 }, { 1434, 10, -4 }, { -1202, 10, -4 }, { -898, 10, -4 }, { 14957, 10, -4 }, { 2941, 10, -4 }, { -2364, 10, -4 }, { 3038, 10, -4 }, { 1744, 10, -4 }, { -874, 10, -4 }, { 11825, 10, -4 }, { -9232, 10, -4 }, { 8341, 10, -4 }, { -12712, 10, -4 }, { -3926, 10, -4 }, { 13237, 10, -4 }, { 2123, 10, -4 }, { -5295, 10, -4 }, { -6115, 10, -4 }, { 8713, 10, -4 }, { 20127, 10, -4 }, { 22388, 10, -4 }, { 15688, 10, -4 }, { 4986, 10, -4 }, { -4408, 10, -4 }, { 2876, 10, -4 }, { -1772, 10, -4 }, { 21415, 10, -4 }, { -16564, 10, -4 }, { 2866, 10, -4 }, { 15181, 10, -4 }, { -22265, 10, -4 }, { -6637, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0432DB9C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 863052, 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 { 45749, 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 11959735980030943399", "10066227 112 8935001460149359502", "10391435 84 18115302409550296275", "10411042 1 18411138056482395917", "11135609 99 18338799025768853758", "11200772 48 15068626019636708795", "11211813 128 18272936012556242158", "11410812 94 16443332140669763852", "11475781 23 11314311616539615298", "11497681 19 18336549309958435606", "12166972 35 18186804707445963333", "12522641 126 18042413594050540124", "12760667 363 18411702115180340851", "13248334 5 18050287273778944513", "13540713 5 18267043759296773233", "13631057 29 18410292493306088499", "13690498 29 18187356624124020101", "13862211 1 18411419501335663788", "14068700 675 18272371996949609369", "14178184 131 18201434843826225879", "14211702 104 18341338790481758478", "14931854 50 17603862304169159947", "15183329 4 15936402347301040635", "15350500 55 12247417661569003323", "15351339 4 17822282453411175531", "15510800 12 18041848427756506307", "15519825 34 15410320174780748167", "16096371 109 17698715140884022705", "16991971 28 18412553111062334966", "16992779 147 16127228178681701728", "18335252 98 18411981378248738058", "19246450 95 17987537970131543107", "19302320 297 11239995684988836530", "20028762 73 18202003265509609031", "2026 5 18338232769672406567", "20691028 202 9367051255902257050", "21033650 10 16226317141698493533", "21049683 271 18411420648741752596", "21095123 293 12391508720265493274", "21130935 74 18199185093333815442", "21197605 99 18413390926323368694", "21267235 1 18413392038297073708", "21307412 95 17896313783766625835", "21585482 111 10231216826790618803", "21585483 132 17678445382418056474", "21756936 100 10952045655033482493", "22288116 15 13407083643403633531", "23389318 12 18114188562249737230", "23522609 53 18123224326510264945", "23559900 14 18115025346248809649", "23569943 247 17759241796421609154", "25025965 108 18199731592787890583", "2747138 104 18201433658688707448", "2748736 6 9079117722198979087", "2838139 119 9079108943301442707", "3004659 81 18041273366116258473", "3383291 50 18409447015909587523", "3627633 1 18337390422567637580", "4015057 19 17822589273364516688", "4046055 25 17968096361619887260", "406291 66 18341330071877560471", "439807 62 18334860537053855999", "4461854 278 17917999411659793630", "44880568 143 17095235921556767629", "465052 167 18343585144577008188", "50009960 94 17972023748688650602", "5028188 123 18270413685711148860", "54039377 194 18412545444387787271", "54583773 228 18188217615138599764", "5470011 282 17822014249888021135", "5718773 13 18410291432496950683", "58083652 198 16486958618766148961", "636775 72 8934125141399177894", "636775 8 18340495457343660598", "6376802 137 18131359604674733289", "6376802 90 18048595915614809517", "6431902 208 18410294709799830995", "6691757 9 15769766971071841197", "9896288 288 17916311532957139497", "999808 66 18333736831907339851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55251, 10, -2 }, { 2436, 10, -2 }, { 356, 10, -2 }, { 96, 10, -2 }, { 448, 10, -2 }, { 119, 10, -2 }, { 6, 10, -2 }, { -2542, 10, -2 }, { -74, 10, -2 }, { -273, 10, -2 }, { 7, 10, -1 }, { -158, 10, -2 }, { -1, 10, -2 }, { -6, 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 { 1202851, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3011, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 86, 129, 148, 113, 176, 166, 162, 7, 165, 128, 30, 46, 49, 101, 173, 24, 114, 170, 118, 54, 174, 35, 34, 175, 112, 167, 147, 17, 156, 131, 104, 12, 151, 164, 92, 52, 163, 31, 65, 126, 53, 171, 9, 63, 146, 62, 140, 108, 77, 122, 141, 152, 21, 91, 123, 133, 135, 150, 45, 172, 40, 57, 159, 36, 59, 68, 134, 20, 23, 25, 137, 105, 29, 48, 47, 130, 13, 75, 60, 127, 16, 93, 168, 6, 116, 11, 99, 14, 78, 76, 97, 56, 177, 125, 32, 70, 33, 124, 41, 50, 27, 142, 138, 103, 154, 119, 111, 143, 160, 139, 161, 37, 80, 74, 2, 83, 109, 95, 61, 67, 72, 55, 87, 38, 26, 136, 106, 79, 82, 64, 22, 98, 94, 15, 89, 110, 3, 158, 73, 157, 5, 58, 18, 69, 51, 100, 88, 90, 10, 4, 155, 120, 96, 102, 144, 8, 84, 115, 153, 132, 19, 169, 81, 42, 85, 28, 71, 117, 66, 149, 39, 44, 43, 145, 121, 107 } } } } }, 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 -0.08", "10 0.33", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.04", "16 0.23", "17 0.57", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.55", "7 0.34", "8 0.05", "9 0.08" } }, { 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 { 6, 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 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 5 10 15 16 rings", "6 15 16 19 20 22 23 rings", "6 21 24 25 26 27 28 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }