PC-Compounds ::= { { id { id cid 65130 }, 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 }, 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, 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, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 24 }, aid2 { 11, 13, 12, 14, 25, 47, 48, 26, 49, 50, 25, 51, 26, 52, 8, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 15, 17, 16, 18, 21, 39, 22, 40, 23, 41, 24, 42, 21, 23, 25, 22, 24, 26, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, 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 }, conformers { { x { { 42074, 10, -4 }, { -42073, 10, -4 }, { 94632, 10, -4 }, { -94631, 10, -4 }, { 97549, 10, -4 }, { -97553, 10, -4 }, { 6774, 10, -4 }, { -6772, 10, -4 }, { 18301, 10, -4 }, { -183, 10, -2 }, { 31819, 10, -4 }, { -31817, 10, -4 }, { 5381, 10, -3 }, { -5381, 10, -3 }, { 61582, 10, -4 }, { -61584, 10, -4 }, { 57994, 10, -4 }, { -57991, 10, -4 }, { 77718, 10, -4 }, { -77719, 10, -4 }, { 73535, 10, -4 }, { -73539, 10, -4 }, { 69946, 10, -4 }, { -69944, 10, -4 }, { 90184, 10, -4 }, { -90186, 10, -4 }, { 7552, 10, -4 }, { 7496, 10, -4 }, { -7498, 10, -4 }, { -7544, 10, -4 }, { 17732, 10, -4 }, { 17498, 10, -4 }, { -17733, 10, -4 }, { -17497, 10, -4 }, { 32131, 10, -4 }, { 32999, 10, -4 }, { -32128, 10, -4 }, { -32995, 10, -4 }, { 5837, 10, -3 }, { -58374, 10, -4 }, { 52381, 10, -4 }, { -52376, 10, -4 }, { 79346, 10, -4 }, { -79351, 10, -4 }, { 72765, 10, -4 }, { -72761, 10, -4 }, { 89617, 10, -4 }, { 10337, 10, -3 }, { -89615, 10, -4 }, { -103369, 10, -4 }, { 105864, 10, -4 }, { -105868, 10, -4 } }, y { { -12174, 10, -4 }, { -12178, 10, -4 }, { 14061, 10, -4 }, { 14075, 10, -4 }, { 19017, 10, -4 }, { 19006, 10, -4 }, { -12409, 10, -4 }, { -12399, 10, -4 }, { -12574, 10, -4 }, { -12574, 10, -4 }, { -12154, 10, -4 }, { -12145, 10, -4 }, { -5901, 10, -4 }, { -5905, 10, -4 }, { 15, 10, -4 }, { 0, 10, 0 }, { -5455, 10, -4 }, { -5445, 10, -4 }, { 6827, 10, -4 }, { 6827, 10, -4 }, { 6379, 10, -4 }, { 6365, 10, -4 }, { 909, 10, -4 }, { 92, 10, -3 }, { 13455, 10, -4 }, { 13456, 10, -4 }, { -3525, 10, -4 }, { -21173, 10, -4 }, { -21151, 10, -4 }, { -3503, 10, -4 }, { -21532, 10, -4 }, { -4033, 10, -4 }, { -2154, 10, -3 }, { -4041, 10, -4 }, { -3066, 10, -4 }, { -20947, 10, -4 }, { -3049, 10, -4 }, { -2093, 10, -3 }, { -307, 10, -4 }, { -333, 10, -4 }, { -10179, 10, -4 }, { -10159, 10, -4 }, { 10884, 10, -4 }, { 10861, 10, -4 }, { 911, 10, -4 }, { 933, 10, -4 }, { 10075, 10, -4 }, { 18716, 10, -4 }, { 10098, 10, -4 }, { 18731, 10, -4 }, { 23123, 10, -4 }, { 23115, 10, -4 } }, z { { 9316, 10, -4 }, { -9306, 10, -4 }, { -17334, 10, -4 }, { 17325, 10, -4 }, { 5317, 10, -4 }, { -5331, 10, -4 }, { -3549, 10, -4 }, { 3555, 10, -4 }, { 6466, 10, -4 }, { -646, 10, -3 }, { -519, 10, -4 }, { 528, 10, -4 }, { 6029, 10, -4 }, { -6023, 10, -4 }, { 15988, 10, -4 }, { -15987, 10, -4 }, { -7271, 10, -4 }, { 7276, 10, -4 }, { -654, 10, -4 }, { 649, 10, -4 }, { 12645, 10, -4 }, { -1265, 10, -3 }, { -10611, 10, -4 }, { 10612, 10, -4 }, { -414, 10, -3 }, { 413, 10, -3 }, { -9933, 10, -4 }, { -10104, 10, -4 }, { 10125, 10, -4 }, { 9924, 10, -4 }, { 12775, 10, -4 }, { 13309, 10, -4 }, { -12757, 10, -4 }, { -13312, 10, -4 }, { -6671, 10, -4 }, { -6957, 10, -4 }, { 6667, 10, -4 }, { 6977, 10, -4 }, { 26362, 10, -4 }, { -26363, 10, -4 }, { -15278, 10, -4 }, { 15288, 10, -4 }, { 20645, 10, -4 }, { -20654, 10, -4 }, { -21083, 10, -4 }, { 21084, 10, -4 }, { -25173, 10, -4 }, { -19564, 10, -4 }, { 25167, 10, -4 }, { 19551, 10, -4 }, { 925, 10, -4 }, { -943, 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 "0000FE6A00000001" }, { 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 { 83017, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55906, 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 17385722495489481699", "10029044 110 18342735274093192440", "10533779 47 16515671214649302386", "10625338 86 18260261928309733061", "106641 1 15791733009549178011", "11181472 205 17631741460572786371", "11315181 36 17060336328413803219", "11386260 185 15410607130056490514", "11534866 41 12179837304680941864", "11607047 141 18041835118528854506", "11607047 74 10303517448217872914", "11638347 137 12829481546559620016", "12089408 11 18410569591426930734", "12498461 61 11818993002396688136", "12592606 108 11672066346156074574", "13530399 1 18261959652132067604", "13553643 46 18113892780442532692", "14026016 60 15482404058577018428", "14428016 248 18412265034483642945", "14617042 71 18040439932160931588", "150020 25 15769772472344814602", "15183329 4 15841554067452846170", "15198563 99 16128667322863538320", "15461852 350 16415189097428461887", "155225 1 18411136939442239169", "15690457 1 9367349232564734030", "15706992 2 18261120676728683523", "1577012 14 18412536617834731519", "1754908 1 14923943444410439129", "1754911 235 17060620005526932392", "1768 4 18187085049099511251", "19315958 150 17967532337471110410", "195137 175 17704073984668922787", "2026 5 9079126556662214761", "21095123 145 18272933865188904927", "21095123 293 18409449180488279557", "21895431 317 8935010256401163508", "23523766 6 17912371919257617342", "23576562 1 16629380615001587649", "24771293 8 18040713688422171087", "3178227 256 16370728127501452062", "3711267 37 18410866459550820425", "4339292 15 9367348115715287003", "44389302 135 12685085973680388537", "5758199 1 18334574629529036403", "59682541 35 15647053767670938875", "59848396 5 10809348871217476313", "636775 8 16558739162682762055", "68570916 9 15647632166627628715", "9953998 17 16732704948569435131", "9962374 69 10809635826144759658" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50341, 10, -2 }, { 4245, 10, -2 }, { 168, 10, -2 }, { 141, 10, -2 }, { 1, 10, -2 }, { 32, 10, -2 }, { 0, 10, 0 }, { 305, 10, -1 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 27, 10, -2 }, { -125, 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 { 1044959, 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 { 2878, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 85, 15, 14, 83, 5, 58, 98, 74, 22, 120, 77, 71, 67, 128, 52, 23, 68, 2, 123, 60, 107, 4, 29, 3, 8, 87, 127, 27, 47, 57, 28, 39, 34, 30, 95, 19, 56, 61, 24, 109, 129, 40, 16, 90, 103, 100, 12, 104, 10, 11, 80, 126, 82, 21, 99, 13, 51, 35, 78, 117, 73, 41, 7, 63, 110, 26, 38, 88, 18, 118, 124, 111, 76, 72, 125, 79, 31, 114, 20, 113, 37, 116, 46, 69, 53, 94, 48, 62, 96, 89, 32, 54, 119, 84, 42, 93, 6, 64, 49, 36, 81, 106, 115, 45, 92, 33, 44, 91, 112, 65, 50, 9, 86, 70, 102, 97, 66, 75, 108, 122, 17, 25, 59, 105, 101, 43, 121 } } } } }, 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 { "36", "1 -0.36", "11 0.28", "12 0.28", "13 0.08", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.36", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.41", "26 0.41", "3 -0.85", "39 0.15", "4 -0.85", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.4", "48 0.4", "49 0.4", "5 -0.85", "50 0.4", "51 0.4", "52 0.4", "6 -0.85" } }, { 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 { 11, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "3 3 5 25 cation", "3 4 6 26 cation", "4 7 8 9 10 hydrophobe", "6 13 15 17 19 21 23 rings", "6 14 16 18 20 22 24 rings" } } }, count { heavy-atom 26, 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 } } }