PC-Compounds ::= { { id { id cid 71460679 }, 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, 61, 62 }, element { s, o, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 19, 22, 15, 23, 7, 8, 9, 10, 15, 44, 17, 23, 54, 10, 32, 33, 11, 34, 35, 12, 36, 37, 38, 39, 13, 40, 41, 14, 42, 43, 45, 46, 47, 48, 49, 50, 16, 18, 20, 18, 19, 51, 21, 21, 52, 53, 23, 24, 25, 55, 26, 27, 29, 56, 30, 57, 29, 30, 31, 58, 59, 60, 61, 62 }, order { 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, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 22, ltop 1, lbottom 23, right 24, rtop 25, rbottom 55, parity same, 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, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 33886, 10, -4 }, { -31084, 10, -4 }, { 35789, 10, -4 }, { -68667, 10, -4 }, { -33567, 10, -4 }, { 17392, 10, -4 }, { -54127, 10, -4 }, { -74049, 10, -4 }, { -74431, 10, -4 }, { -48005, 10, -4 }, { -87897, 10, -4 }, { -72947, 10, -4 }, { -93806, 10, -4 }, { -7867, 10, -3 }, { -25938, 10, -4 }, { -11505, 10, -4 }, { 10181, 10, -4 }, { -3743, 10, -4 }, { 16381, 10, -4 }, { -5392, 10, -4 }, { 8469, 10, -4 }, { 39416, 10, -4 }, { 30863, 10, -4 }, { 5204, 10, -3 }, { 61984, 10, -4 }, { 7019, 10, -3 }, { 63209, 10, -4 }, { 80843, 10, -4 }, { 79619, 10, -4 }, { 72638, 10, -4 }, { 90929, 10, -4 }, { -50719, 10, -4 }, { -50019, 10, -4 }, { -74402, 10, -4 }, { -67747, 10, -4 }, { -69774, 10, -4 }, { -8514, 10, -3 }, { -50845, 10, -4 }, { -51182, 10, -4 }, { -94909, 10, -4 }, { -87243, 10, -4 }, { -62494, 10, -4 }, { -78184, 10, -4 }, { -29044, 10, -4 }, { -103681, 10, -4 }, { -94944, 10, -4 }, { -87432, 10, -4 }, { -77618, 10, -4 }, { -73432, 10, -4 }, { -89311, 10, -4 }, { -8482, 10, -4 }, { -10954, 10, -4 }, { 1302, 10, -3 }, { 11998, 10, -4 }, { 55842, 10, -4 }, { 69358, 10, -4 }, { 56883, 10, -4 }, { 85943, 10, -4 }, { 73485, 10, -4 }, { 86496, 10, -4 }, { 94587, 10, -4 }, { 99646, 10, -4 } }, y { { -856, 10, -4 }, { -19158, 10, -4 }, { -29543, 10, -4 }, { 6866, 10, -4 }, { 3098, 10, -4 }, { -21496, 10, -4 }, { 6681, 10, -4 }, { -6743, 10, -4 }, { 14989, 10, -4 }, { 3062, 10, -4 }, { -7202, 10, -4 }, { 2984, 10, -3 }, { -21205, 10, -4 }, { 38509, 10, -4 }, { -8157, 10, -4 }, { -6448, 10, -4 }, { -12987, 10, -4 }, { -14608, 10, -4 }, { -3248, 10, -4 }, { 3338, 10, -4 }, { 4908, 10, -4 }, { -1086, 10, -3 }, { -21275, 10, -4 }, { -9668, 10, -4 }, { -69, 10, -4 }, { -3492, 10, -4 }, { 12468, 10, -4 }, { 18156, 10, -4 }, { 562, 10, -3 }, { 21581, 10, -4 }, { 27898, 10, -4 }, { -248, 10, -4 }, { 16438, 10, -4 }, { -10489, 10, -4 }, { -13797, 10, -4 }, { 12632, 10, -4 }, { 13044, 10, -4 }, { 10425, 10, -4 }, { -6785, 10, -4 }, { -394, 10, -4 }, { -4053, 10, -4 }, { 32747, 10, -4 }, { 32148, 10, -4 }, { 1206, 10, -3 }, { -21352, 10, -4 }, { -24554, 10, -4 }, { -28384, 10, -4 }, { 49105, 10, -4 }, { 36741, 10, -4 }, { 36435, 10, -4 }, { -22253, 10, -4 }, { 9731, 10, -4 }, { 12548, 10, -4 }, { -28579, 10, -4 }, { -1592, 10, -3 }, { -13227, 10, -4 }, { 15281, 10, -4 }, { 2842, 10, -4 }, { 31323, 10, -4 }, { 34176, 10, -4 }, { 34358, 10, -4 }, { 22747, 10, -4 } }, z { { -684, 10, -3 }, { -5239, 10, -4 }, { 20106, 10, -4 }, { 62, 10, -3 }, { -11254, 10, -4 }, { 9737, 10, -4 }, { 1557, 10, -4 }, { 1117, 10, -4 }, { 11354, 10, -4 }, { -11895, 10, -4 }, { -529, 10, -3 }, { 8139, 10, -4 }, { -471, 10, -3 }, { 19247, 10, -4 }, { -7925, 10, -4 }, { -7468, 10, -4 }, { 1258, 10, -4 }, { 735, 10, -4 }, { -6519, 10, -4 }, { -15217, 10, -4 }, { -14763, 10, -4 }, { 5979, 10, -4 }, { 12375, 10, -4 }, { 1038, 10, -3 }, { 5377, 10, -4 }, { -5372, 10, -4 }, { 11369, 10, -4 }, { -4133, 10, -4 }, { -10128, 10, -4 }, { 6614, 10, -4 }, { -921, 10, -3 }, { 9376, 10, -4 }, { 4379, 10, -4 }, { 11437, 10, -4 }, { -4413, 10, -4 }, { 21018, 10, -4 }, { 12594, 10, -4 }, { -19501, 10, -4 }, { -15444, 10, -4 }, { -361, 10, -4 }, { -15779, 10, -4 }, { 6723, 10, -4 }, { -1222, 10, -4 }, { -12711, 10, -4 }, { -943, 10, -3 }, { 565, 10, -3 }, { -997, 10, -3 }, { 16712, 10, -4 }, { 28696, 10, -4 }, { 20768, 10, -4 }, { 6867, 10, -4 }, { -22008, 10, -4 }, { -21039, 10, -4 }, { 14656, 10, -4 }, { 18429, 10, -4 }, { -10144, 10, -4 }, { 19754, 10, -4 }, { -18518, 10, -4 }, { 11355, 10, -4 }, { -17003, 10, -4 }, { -1156, 10, -4 }, { -13389, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0442674700000002" }, { 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 { 759149, 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 { 50762, 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 17385437735258019230", "10162869 55 17530961436516189799", "10391435 84 16805324409991811715", "106641 1 17748825245568657623", "10939801 23 18411420566435520289", "11146346 171 17346325907334761087", "11181472 205 17845663534205729176", "11315181 36 18409445874718501159", "11386260 185 13398333682193057690", "12013929 94 18339924930931070807", "12120059 9 14418129622091623275", "12539747 91 15068613903550102991", "12539765 74 18130792204835006247", "12838862 33 15574704825202006195", "14216079 64 11240009962435197540", "14251764 18 18333166176566117039", "14394314 77 18339364068094560689", "14849402 71 18408040736400611981", "15183329 4 13398637169161723246", "15188451 53 8142091974848139022", "15461852 350 17561079250771697759", "1577012 14 18341329986378491539", "15840311 113 18333452054269116484", "16990366 60 12324826616905440853", "1754908 1 15068343406003573092", "17686467 74 18410289251487014265", "18603816 31 12973893650004104041", "2026 5 9511473216528793156", "21033648 29 18116985780282335208", "21095123 145 17418093265606621463", "21095123 293 18343025462693668873", "21130935 74 18336546006965548299", "21781055 127 18411973669236103880", "22149856 69 17314236561630261316", "22224240 67 17822007618532615498", "23576562 1 15050866720430560945", "24771293 8 18334298660668354637", "3092352 35 18273212010843184142", "3103668 31 13686036271194161834", "3663271 9 18337106770864369027", "3711267 37 18131074848449308680", "4093350 32 18272370841804087710", "5109719 28 17676210173993657644", "5283156 175 8790891791058785622", "5718773 13 7925907084451219489", "5758199 1 18260546736302234810", "59682541 35 17530685432852579433", "6081469 158 14405193871996452536", "6126387 218 11169903992603889127", "9689198 14 18201721742981678860", "9962374 69 16588310548685013327" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61513, 10, -2 }, { 3325, 10, -2 }, { 31, 10, -1 }, { 148, 10, -2 }, { 2336, 10, -2 }, { 219, 10, -2 }, { -25, 10, -2 }, { 2076, 10, -2 }, { -204, 10, -2 }, { 3, 10, 0 }, { -174, 10, -2 }, { -32, 10, -2 }, { 11, 10, -2 }, { -483, 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 { 1276818, 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 { 352, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 10, 92, 62, 107, 41, 39, 75, 42, 122, 95, 68, 19, 103, 114, 82, 108, 89, 18, 58, 47, 57, 85, 28, 99, 13, 110, 56, 61, 65, 117, 52, 46, 21, 5, 69, 38, 11, 76, 120, 74, 7, 6, 112, 50, 86, 60, 93, 119, 51, 43, 53, 88, 102, 113, 27, 23, 101, 66, 79, 71, 54, 33, 44, 20, 40, 116, 115, 14, 106, 98, 90, 87, 118, 123, 104, 12, 109, 36, 17, 91, 94, 97, 8, 25, 31, 49, 45, 84, 96, 22, 48, 80, 83, 26, 24, 37, 9, 67, 32, 105, 78, 100, 35, 63, 81, 29, 73, 70, 72, 30, 15, 121, 16, 1, 111, 77, 64, 3, 59, 34, 4, 55 } } } } }, 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 { "37", "1 -0.2", "10 0.3", "15 0.54", "16 0.09", "17 0.12", "18 -0.15", "19 0.1", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.12", "23 0.62", "24 -0.18", "25 0.03", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.14", "4 -0.81", "44 0.37", "5 -0.73", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 104, 10, -1 } }, { 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 13 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 1 6 17 19 22 23 rings", "6 16 17 18 19 20 21 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }