PC-Compounds ::= { { id { id cid 46367583 }, 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, 59, 60 }, element { o, 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, 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, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 14, 15, 15, 16, 16, 16, 16, 17, 17, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34 }, aid2 { 11, 18, 20, 8, 10, 11, 9, 13, 14, 20, 41, 18, 26, 45, 13, 15, 11, 12, 18, 35, 36, 14, 19, 17, 21, 22, 37, 20, 27, 28, 38, 23, 39, 24, 40, 25, 42, 23, 43, 44, 25, 46, 47, 29, 30, 48, 49, 50, 51, 52, 53, 31, 32, 33, 54, 34, 55, 56, 57, 58, 34, 59, 60 }, order { double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 59, 60 }, conformers { { x { { 4791, 10, -4 }, { -28004, 10, -4 }, { 6662, 10, -3 }, { -5951, 10, -4 }, { 17176, 10, -4 }, { 43522, 10, -4 }, { -41552, 10, -4 }, { -4833, 10, -4 }, { 16231, 10, -4 }, { -17888, 10, -4 }, { 4391, 10, -4 }, { 27191, 10, -4 }, { 6842, 10, -4 }, { 40287, 10, -4 }, { -14895, 10, -4 }, { 5538, 10, -3 }, { 8322, 10, -4 }, { -29552, 10, -4 }, { 2419, 10, -3 }, { 56058, 10, -4 }, { 50385, 10, -4 }, { -13317, 10, -4 }, { -1699, 10, -4 }, { 34287, 10, -4 }, { 47385, 10, -4 }, { -54602, 10, -4 }, { 57478, 10, -4 }, { 65703, 10, -4 }, { -65725, 10, -4 }, { -56259, 10, -4 }, { -78507, 10, -4 }, { -64249, 10, -4 }, { -69042, 10, -4 }, { -80165, 10, -4 }, { -16222, 10, -4 }, { -19961, 10, -4 }, { -24125, 10, -4 }, { 45447, 10, -4 }, { 17361, 10, -4 }, { 14047, 10, -4 }, { 35781, 10, -4 }, { 60761, 10, -4 }, { -21166, 10, -4 }, { -442, 10, -4 }, { -40975, 10, -4 }, { 31955, 10, -4 }, { 55237, 10, -4 }, { 56811, 10, -4 }, { 49891, 10, -4 }, { 67279, 10, -4 }, { 64392, 10, -4 }, { 64701, 10, -4 }, { 75929, 10, -4 }, { -48205, 10, -4 }, { -87285, 10, -4 }, { -59665, 10, -4 }, { -58149, 10, -4 }, { -73938, 10, -4 }, { -70348, 10, -4 }, { -90117, 10, -4 } }, y { { 18233, 10, -4 }, { 12203, 10, -4 }, { 842, 10, -4 }, { -802, 10, -4 }, { -4628, 10, -4 }, { -393, 10, -4 }, { 939, 10, -4 }, { -1236, 10, -3 }, { 6022, 10, -4 }, { 1142, 10, -4 }, { 8496, 10, -4 }, { 15966, 10, -4 }, { -14043, 10, -4 }, { 12563, 10, -4 }, { -22131, 10, -4 }, { -20218, 10, -4 }, { -25422, 10, -4 }, { 5533, 10, -4 }, { 28969, 10, -4 }, { -5407, 10, -4 }, { 22162, 10, -4 }, { -33418, 10, -4 }, { -35075, 10, -4 }, { 38569, 10, -4 }, { 35165, 10, -4 }, { 2922, 10, -4 }, { -28955, 10, -4 }, { -23609, 10, -4 }, { -2352, 10, -4 }, { 10259, 10, -4 }, { -29, 10, -3 }, { -10254, 10, -4 }, { 12323, 10, -4 }, { 7049, 10, -4 }, { 9111, 10, -4 }, { -7976, 10, -4 }, { -21384, 10, -4 }, { -22323, 10, -4 }, { -26792, 10, -4 }, { 31763, 10, -4 }, { -6982, 10, -4 }, { 20394, 10, -4 }, { -40913, 10, -4 }, { -43845, 10, -4 }, { -4433, 10, -4 }, { 48689, 10, -4 }, { 42651, 10, -4 }, { -3958, 10, -3 }, { -26819, 10, -4 }, { -27116, 10, -4 }, { -17204, 10, -4 }, { -34029, 10, -4 }, { -22156, 10, -4 }, { 14672, 10, -4 }, { -4326, 10, -4 }, { -4156, 10, -4 }, { -1918, 10, -3 }, { -13668, 10, -4 }, { 18034, 10, -4 }, { 8656, 10, -4 } }, z { { 12931, 10, -4 }, { -5884, 10, -4 }, { 7409, 10, -4 }, { 4805, 10, -4 }, { -1091, 10, -3 }, { 3278, 10, -4 }, { 9655, 10, -4 }, { -3398, 10, -4 }, { -3612, 10, -4 }, { 12957, 10, -4 }, { 5503, 10, -4 }, { -4228, 10, -4 }, { -10926, 10, -4 }, { -848, 10, -4 }, { -4091, 10, -4 }, { 10944, 10, -4 }, { -18985, 10, -4 }, { 4294, 10, -4 }, { -8289, 10, -4 }, { 7086, 10, -4 }, { -1529, 10, -4 }, { -12154, 10, -4 }, { -19598, 10, -4 }, { -897, 10, -3 }, { -5589, 10, -4 }, { 4553, 10, -4 }, { -141, 10, -3 }, { 21676, 10, -4 }, { 11109, 10, -4 }, { -7194, 10, -4 }, { 592, 10, -3 }, { 23706, 10, -4 }, { -12384, 10, -4 }, { -5827, 10, -4 }, { 20296, 10, -4 }, { 18659, 10, -4 }, { 1563, 10, -4 }, { 15103, 10, -4 }, { -24881, 10, -4 }, { -11023, 10, -4 }, { 3517, 10, -4 }, { 889, 10, -4 }, { -12588, 10, -4 }, { -25875, 10, -4 }, { 18262, 10, -4 }, { -12147, 10, -4 }, { -613, 10, -3 }, { 1144, 10, -4 }, { -9018, 10, -4 }, { -5948, 10, -4 }, { 30465, 10, -4 }, { 2489, 10, -3 }, { 18022, 10, -4 }, { -1288, 10, -3 }, { 10897, 10, -4 }, { 31563, 10, -4 }, { 21962, 10, -4 }, { 27516, 10, -4 }, { -21531, 10, -4 }, { -9869, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3835F00000001" }, { 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 { 1140126, 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 { 55851, 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 { "11186622 174 18334009480377792320", "11719270 70 18202001006314255631", "11991303 11 18340488997190685815", "12107183 9 18410849958871479450", "12128747 34 17168699726499522809", "12422481 6 18334011726766903919", "13383668 362 18268696385470421978", "13540713 5 18197487640126485190", "13692114 37 17274528927928623303", "13782708 43 17967821552426657555", "13911987 19 18129114466714499929", "14117953 113 18272092678230831532", "15131766 46 17535478337694622084", "15183329 4 18130514106076986501", "15475509 8 14057007066072370234", "15849732 13 18410288086675229058", "16728300 4 17971456409124873034", "19301679 30 17973150739922835914", "19319366 153 17988925557330688695", "20511986 3 18199180875311875304", "21781055 127 17274282573183626706", "21814621 53 17676211299116879521", "22149856 69 17345779429409010243", "22223350 30 17987223620209116899", "23569917 315 18060145327323891871", "249057 3 18341051900052070508", "3178227 256 18411140216834608619", "4017518 198 17632583752001685550", "4144715 1 17677062351144729569", "57527295 17 14331200012396797892", "6058803 2 17980468281520212590", "6086070 43 17345472759177746866", "6371009 1 18202001010519623801", "77296 10 17894919559270567267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66217, 10, -2 }, { 2032, 10, -2 }, { 404, 10, -2 }, { 167, 10, -2 }, { 2359, 10, -2 }, { 1, 10, -2 }, { -29, 10, -2 }, { 193, 10, -2 }, { -724, 10, -2 }, { -729, 10, -2 }, { 196, 10, -2 }, { 54, 10, -2 }, { -119, 10, -2 }, { -129, 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 { 1438016, 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 { 3587, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 151, 78, 113, 128, 158, 143, 86, 109, 83, 89, 60, 153, 36, 148, 59, 112, 98, 38, 6, 127, 106, 25, 68, 32, 110, 11, 159, 117, 63, 136, 84, 95, 49, 80, 88, 150, 142, 154, 126, 12, 116, 44, 73, 79, 9, 134, 69, 139, 118, 93, 65, 85, 111, 41, 42, 72, 108, 76, 103, 2, 149, 17, 22, 67, 122, 152, 94, 23, 87, 18, 129, 145, 107, 20, 81, 130, 30, 155, 96, 51, 34, 19, 101, 161, 100, 13, 157, 125, 77, 141, 97, 39, 90, 28, 75, 58, 132, 14, 115, 33, 135, 46, 27, 7, 52, 21, 54, 74, 105, 156, 160, 120, 140, 104, 61, 133, 24, 146, 8, 138, 82, 37, 4, 131, 3, 15, 102, 71, 70, 121, 64, 147, 114, 56, 35, 91, 5, 10, 53, 57, 137, 16, 48, 123, 119, 92, 50, 144, 47, 45, 29, 43, 124, 31, 40, 26, 99, 55, 66, 62 } } } } }, 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 { "46", "1 -0.57", "10 0.36", "11 0.63", "12 0.09", "13 0.18", "14 0.12", "15 -0.15", "16 0.06", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.57", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.12", "29 -0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.14", "33 -0.15", "34 -0.15", "37 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "5 -0.63", "54 0.15", "55 0.15", "59 0.15", "6 -0.55", "60 0.15", "7 -0.55", "8 0.12", "9 0.36" } }, { 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 { 8, 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 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 16 27 28 hydrophobe", "6 12 14 19 21 24 25 rings", "6 26 29 30 31 33 34 rings", "6 4 5 8 9 11 13 rings", "6 8 13 15 17 22 23 rings" } } }, count { heavy-atom 34, 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 10 } } }