PC-Compounds ::= { { id { id cid 51035368 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 22, 29, 23, 30, 12, 13, 14, 15, 16, 19, 11, 14, 11, 18, 8, 9, 11, 31, 10, 32, 33, 10, 34, 35, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 44, 45, 18, 20, 21, 24, 25, 22, 46, 23, 47, 23, 26, 48, 27, 49, 28, 50, 28, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, double, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 29067, 10, -4 }, { 5309, 10, -3 }, { -6721, 10, -4 }, { -32534, 10, -4 }, { 5528, 10, -4 }, { 29582, 10, -4 }, { 17955, 10, -4 }, { 7966, 10, -4 }, { 29202, 10, -4 }, { 18959, 10, -4 }, { 17645, 10, -4 }, { -13527, 10, -4 }, { -15364, 10, -4 }, { 5692, 10, -4 }, { -23664, 10, -4 }, { -25441, 10, -4 }, { 17318, 10, -4 }, { 29386, 10, -4 }, { -45195, 10, -4 }, { 17233, 10, -4 }, { 41233, 10, -4 }, { 29221, 10, -4 }, { 41232, 10, -4 }, { -47574, 10, -4 }, { -55517, 10, -4 }, { -60276, 10, -4 }, { -68219, 10, -4 }, { -70599, 10, -4 }, { 16307, 10, -4 }, { 58015, 10, -4 }, { 17456, 10, -4 }, { -1161, 10, -4 }, { 5258, 10, -4 }, { 32703, 10, -4 }, { 37868, 10, -4 }, { 18713, 10, -4 }, { 19612, 10, -4 }, { -18324, 10, -4 }, { -6256, 10, -4 }, { -9329, 10, -4 }, { -20603, 10, -4 }, { -29116, 10, -4 }, { -18307, 10, -4 }, { -20154, 10, -4 }, { -32231, 10, -4 }, { 7657, 10, -4 }, { 50737, 10, -4 }, { -39866, 10, -4 }, { -53917, 10, -4 }, { -62134, 10, -4 }, { -76266, 10, -4 }, { -80491, 10, -4 }, { 1808, 10, -3 }, { 11192, 10, -4 }, { 10151, 10, -4 }, { 67475, 10, -4 }, { 50955, 10, -4 }, { 59837, 10, -4 } }, y { { 37531, 10, -4 }, { 23868, 10, -4 }, { 1647, 10, -4 }, { 12566, 10, -4 }, { -18053, 10, -4 }, { -17412, 10, -4 }, { -38821, 10, -4 }, { -47259, 10, -4 }, { -46685, 10, -4 }, { -58052, 10, -4 }, { -23686, 10, -4 }, { 6205, 10, -4 }, { -1872, 10, -4 }, { -4675, 10, -4 }, { 17239, 10, -4 }, { 9328, 10, -4 }, { 2977, 10, -4 }, { -4054, 10, -4 }, { 759, 10, -3 }, { 16946, 10, -4 }, { 3264, 10, -4 }, { 24007, 10, -4 }, { 17156, 10, -4 }, { 1178, 10, -4 }, { 9011, 10, -4 }, { -3814, 10, -4 }, { 402, 10, -3 }, { -2391, 10, -4 }, { 43756, 10, -4 }, { 28485, 10, -4 }, { -41517, 10, -4 }, { -50251, 10, -4 }, { -43038, 10, -4 }, { -42299, 10, -4 }, { -49197, 10, -4 }, { -65274, 10, -4 }, { -63453, 10, -4 }, { -2415, 10, -4 }, { 10202, 10, -4 }, { -344, 10, -3 }, { -11257, 10, -4 }, { 20388, 10, -4 }, { 26139, 10, -4 }, { 18281, 10, -4 }, { 6335, 10, -4 }, { 21882, 10, -4 }, { -1935, 10, -4 }, { -195, 10, -4 }, { 14096, 10, -4 }, { -8813, 10, -4 }, { 5154, 10, -4 }, { -6271, 10, -4 }, { 54507, 10, -4 }, { 40449, 10, -4 }, { 42455, 10, -4 }, { 33687, 10, -4 }, { 3549, 10, -3 }, { 20052, 10, -4 } }, z { { 3573, 10, -4 }, { 679, 10, -4 }, { 1552, 10, -4 }, { 3212, 10, -4 }, { -1367, 10, -4 }, { -2655, 10, -4 }, { -4415, 10, -4 }, { 3774, 10, -4 }, { 2638, 10, -4 }, { 4624, 10, -4 }, { -2687, 10, -4 }, { -10703, 10, -4 }, { 12932, 10, -4 }, { 133, 10, -4 }, { -7477, 10, -4 }, { 15593, 10, -4 }, { 339, 10, -4 }, { -1136, 10, -4 }, { 337, 10, -4 }, { 192, 10, -3 }, { -98, 10, -3 }, { 204, 10, -3 }, { 587, 10, -4 }, { -11821, 10, -4 }, { 9608, 10, -4 }, { -14706, 10, -4 }, { 6725, 10, -4 }, { -5433, 10, -4 }, { 4998, 10, -4 }, { -11885, 10, -4 }, { -15086, 10, -4 }, { -1449, 10, -4 }, { 13528, 10, -4 }, { 12061, 10, -4 }, { -3538, 10, -4 }, { -3617, 10, -4 }, { 141, 10, -2 }, { -15459, 10, -4 }, { -1788, 10, -3 }, { 21953, 10, -4 }, { 10729, 10, -4 }, { -1645, 10, -3 }, { -3922, 10, -4 }, { 19104, 10, -4 }, { 23651, 10, -4 }, { 3086, 10, -4 }, { -2095, 10, -4 }, { -19323, 10, -4 }, { 1908, 10, -3 }, { -24168, 10, -4 }, { 1393, 10, -3 }, { -7681, 10, -4 }, { 6089, 10, -4 }, { 14102, 10, -4 }, { -3969, 10, -4 }, { -10154, 10, -4 }, { -16456, 10, -4 }, { -18621, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "030ABCE800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1399429, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50928, 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 { "10165383 225 18335707199689011900", "10411042 1 17834679297070437862", "10595046 47 18343301445197855433", "10622 236 17915429789637026319", "10693767 8 17988655034652458310", "11719270 70 18410284818331477306", "12107183 9 17695073193721996897", "12236239 1 17632581556592777497", "12597179 24 18260269693526195219", "12730499 353 18408891741045938019", "12788726 201 17060068017137003761", "13009979 54 17414715362994066850", "13140716 1 18410857647169082906", "13533116 47 18340207384880172043", "1361 2 18410854391019077673", "13692114 37 18195232549908973611", "13785724 45 17623862223147027623", "138480 1 18122344567347548410", "13911987 19 18336841886935346684", "13955234 65 18412260614767019459", "14415360 78 18123746715166946484", "14790565 3 18122905597181387855", "15250474 111 18130492069106329887", "16728300 4 17462814655435905762", "16992752 21 17547581379684131726", "16993427 108 17319282117712546330", "16993438 75 17974007550942751867", "17138139 8 17558528439170987399", "17492 89 18195243317919219179", "18681886 176 15913044360988553233", "19315958 150 18335711538333227523", "19319366 153 18271799159464215375", "19427546 62 18266459986913697376", "20028762 73 18272364278803733614", "21033648 29 18196932399560537792", "21049683 118 18123165047866375528", "21049683 271 18117572742823181518", "23559900 14 18410012130815818771", "23569914 152 17037221054786619319", "23569917 315 18343585149110385230", "23845131 108 18265050404512114122", "25223398 141 17900268807397785250", "255183 451 17985553238550431655", "3103668 31 17760656158219926926", "335352 9 18412268372448984636", "3886686 26 17837173295117655488", "4015057 19 18263369088430676251", "4073 2 18408329900085817755", "4403749 210 18047472510888611232", "5309563 4 17978792303118167682", "6058803 2 17985836930230926593", "613672 6 17473521570033114207", "6679774 75 18186791475701913914", "6700243 42 16908924539983300742", "6898599 12 17758691327231420516", "70251023 43 18191587437435347883", "7970288 3 17546444475749303367", "9777508 108 17907577283068546552" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58572, 10, -2 }, { 1385, 10, -2 }, { 636, 10, -2 }, { 108, 10, -2 }, { 2315, 10, -2 }, { 897, 10, -2 }, { -3, 10, -2 }, { -681, 10, -2 }, { -233, 10, -2 }, { -1255, 10, -2 }, { 86, 10, -2 }, { 11, 10, -1 }, { -22, 10, -2 }, { -91, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1275665, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3193, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 22, 25, 32, 5, 35, 36, 8, 29, 24, 12, 11, 34, 4, 30, 13, 31, 3, 17, 33, 18, 1, 23, 6, 14, 10, 16, 19, 28, 20, 15, 27, 9, 21, 26, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "33", "1 -0.36", "11 0.51", "12 0.37", "13 0.37", "14 0.41", "15 0.37", "16 0.37", "18 0.31", "19 0.1", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.84", "30 0.28", "4 -0.84", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "6 -0.62", "7 0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "3 3 5 14 cation", "3 5 6 11 cation", "4 7 8 9 10 rings", "6 17 18 20 21 22 23 rings", "6 19 24 25 26 27 28 rings", "6 3 4 12 13 15 16 rings", "6 5 6 11 14 17 18 rings" } } }, count { heavy-atom 30, 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 } } }