PC-Compounds ::= { { id { id cid 5336330 }, 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 }, element { s, o, 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, c, 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, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30 }, aid2 { 9, 10, 21, 27, 12, 14, 21, 9, 13, 32, 26, 30, 9, 11, 14, 11, 12, 31, 15, 17, 18, 19, 16, 21, 20, 33, 22, 34, 23, 35, 36, 37, 38, 25, 26, 24, 39, 24, 40, 41, 28, 42, 43, 29, 44, 45, 30, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, double, double, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 12, lbottom 21, right 16, rtop 33, rbottom 20, parity opposite, 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 }, conformers { { x { { -179, 10, -2 }, { 12022, 10, -4 }, { 8699, 10, -4 }, { -31445, 10, -4 }, { 32104, 10, -4 }, { -38779, 10, -4 }, { 66054, 10, -4 }, { -16047, 10, -4 }, { -25292, 10, -4 }, { -2611, 10, -4 }, { -2719, 10, -4 }, { 9073, 10, -4 }, { -48425, 10, -4 }, { -19623, 10, -4 }, { 2222, 10, -3 }, { 33828, 10, -4 }, { -60906, 10, -4 }, { -45289, 10, -4 }, { -8863, 10, -4 }, { 47328, 10, -4 }, { 23022, 10, -4 }, { -70379, 10, -4 }, { -54763, 10, -4 }, { -67308, 10, -4 }, { 53785, 10, -4 }, { 53664, 10, -4 }, { 11275, 10, -4 }, { 66544, 10, -4 }, { -1455, 10, -4 }, { 72186, 10, -4 }, { 6107, 10, -4 }, { -43051, 10, -4 }, { 33765, 10, -4 }, { -63393, 10, -4 }, { -35791, 10, -4 }, { -2004, 10, -4 }, { -3431, 10, -4 }, { -13524, 10, -4 }, { -80148, 10, -4 }, { -52414, 10, -4 }, { -74693, 10, -4 }, { 49113, 10, -4 }, { 49009, 10, -4 }, { 19958, 10, -4 }, { 11222, 10, -4 }, { 71901, 10, -4 }, { -10217, 10, -4 }, { -1643, 10, -4 }, { -2356, 10, -4 }, { 82116, 10, -4 } }, y { { 8474, 10, -4 }, { 3428, 10, -4 }, { 19556, 10, -4 }, { -33818, 10, -4 }, { -7324, 10, -4 }, { -7481, 10, -4 }, { -8378, 10, -4 }, { -16612, 10, -4 }, { -6501, 10, -4 }, { 1218, 10, -4 }, { -12003, 10, -4 }, { 9673, 10, -4 }, { 2503, 10, -4 }, { -30206, 10, -4 }, { 6316, 10, -4 }, { 9324, 10, -4 }, { 2055, 10, -4 }, { 12627, 10, -4 }, { -40922, 10, -4 }, { 6592, 10, -4 }, { -63, 10, -4 }, { 11866, 10, -4 }, { 22436, 10, -4 }, { 22056, 10, -4 }, { 15872, 10, -4 }, { -5242, 10, -4 }, { -206, 10, -3 }, { 13007, 10, -4 }, { 2755, 10, -4 }, { 852, 10, -4 }, { -18253, 10, -4 }, { -16667, 10, -4 }, { 14057, 10, -4 }, { -5838, 10, -4 }, { 12963, 10, -4 }, { -38211, 10, -4 }, { -42021, 10, -4 }, { -50506, 10, -4 }, { 11568, 10, -4 }, { 30314, 10, -4 }, { 29681, 10, -4 }, { 25328, 10, -4 }, { -12849, 10, -4 }, { 1226, 10, -4 }, { -13001, 10, -4 }, { 20062, 10, -4 }, { -308, 10, -4 }, { 13692, 10, -4 }, { -1261, 10, -4 }, { -1863, 10, -4 } }, z { { -9787, 10, -4 }, { 14895, 10, -4 }, { -19504, 10, -4 }, { 335, 10, -4 }, { 11441, 10, -4 }, { -4732, 10, -4 }, { -5362, 10, -4 }, { -4564, 10, -4 }, { -6003, 10, -4 }, { -9431, 10, -4 }, { -6594, 10, -4 }, { -1216, 10, -3 }, { -1748, 10, -4 }, { -1372, 10, -4 }, { -5768, 10, -4 }, { -11901, 10, -4 }, { -7854, 10, -4 }, { 7248, 10, -4 }, { 83, 10, -4 }, { -6749, 10, -4 }, { 768, 10, -3 }, { -4927, 10, -4 }, { 10176, 10, -4 }, { 4088, 10, -4 }, { 1178, 10, -4 }, { -9769, 10, -4 }, { 28093, 10, -4 }, { 5904, 10, -4 }, { 34722, 10, -4 }, { 2382, 10, -4 }, { -6103, 10, -4 }, { -5718, 10, -4 }, { -21698, 10, -4 }, { -14899, 10, -4 }, { 12505, 10, -4 }, { 8153, 10, -4 }, { -934, 10, -3 }, { 2553, 10, -4 }, { -9663, 10, -4 }, { 17275, 10, -4 }, { 6387, 10, -4 }, { 3784, 10, -4 }, { -15959, 10, -4 }, { 33911, 10, -4 }, { 27492, 10, -4 }, { 12151, 10, -4 }, { 28908, 10, -4 }, { 35215, 10, -4 }, { 44853, 10, -4 }, { 5813, 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 "00516D0A00000001" }, { 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 { 953859, 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 { 45672, 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 18412826854987057993", "10670039 82 18272647910218302809", "10674148 151 18261112959653407162", "10835480 77 18129940195788973648", "11524674 6 16153431662042614865", "11578080 2 18127686243932994336", "11796584 16 18272372005808867974", "12107183 9 18333733537224111244", "12166972 35 12895065236948832011", "12236239 1 18187366557713494996", "12616971 3 17168424965057719780", "12788726 201 17203051768555329706", "12977781 61 17488205797125190039", "13540713 5 17752779196698444077", "13911987 19 15984831492467262852", "13947920 75 18409726270677524649", "14767858 380 11455886962155499589", "15021287 119 17167865300538255669", "15131766 46 16156548901850435197", "15183329 4 18202005404339381752", "15297060 5 18343024389552562811", "15439362 3 18194967340780326447", "15537594 2 17458054972066736170", "15849732 13 18187366527996773221", "15927050 60 18412261731675840135", "17349148 13 12823303411475309895", "18608769 82 18201441432864661263", "18681886 176 18408599293092775061", "19141452 34 18334857259904197334", "19309040 13 16735829867699653054", "19319366 153 17240197725122396866", "20554085 129 18131058308766854987", "20681677 155 18409164445762935078", "21033648 29 17632001053107459034", "21403212 168 18261108548305321669", "21623969 137 15502375608256801625", "23522609 53 17750255732146556972", "23559900 14 18129934701860884417", "23569917 315 18408612478738053815", "24893992 56 18059852854085013033", "249057 3 18410577292941219508", "3009799 131 16056878018152409616", "3178227 256 15647058161839727532", "3633792 109 18200880552077414279", "4073 2 18338236080933072262", "4093350 32 18113897105299766442", "4325135 7 11530485523275265412", "437795 51 16515970263698907498", "484989 97 13038318446969757021", "5104073 3 17969503899675020180", "5385378 56 18265904562428651087", "563151 248 17967534575412204818", "59755656 520 18342170064648934631", "6009941 240 18272090526299351722", "6058803 2 17609507364358921660", "6328613 192 18412826910458123180", "7226269 152 17846223237137624793" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5878, 10, -1 }, { 1755, 10, -2 }, { 284, 10, -2 }, { 189, 10, -2 }, { 412, 10, -2 }, { 347, 10, -2 }, { -193, 10, -2 }, { -1002, 10, -2 }, { 121, 10, -2 }, { -347, 10, -2 }, { -3, 10, -2 }, { 62, 10, -2 }, { -51, 10, -2 }, { -59, 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 { 1257585, 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 { 3253, 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, 127, 129, 81, 32, 237, 86, 57, 160, 253, 264, 93, 146, 243, 255, 220, 41, 122, 207, 262, 77, 181, 126, 252, 272, 47, 4, 179, 130, 151, 172, 156, 242, 222, 217, 62, 169, 238, 285, 254, 144, 94, 256, 20, 142, 71, 204, 120, 45, 85, 8, 192, 61, 111, 230, 214, 3, 165, 266, 35, 83, 17, 283, 173, 132, 39, 277, 180, 260, 164, 215, 259, 219, 31, 168, 270, 212, 155, 145, 139, 76, 65, 66, 141, 175, 218, 201, 197, 24, 182, 5, 25, 202, 133, 274, 178, 10, 170, 138, 118, 190, 84, 152, 34, 14, 236, 38, 176, 226, 42, 233, 16, 240, 171, 280, 143, 267, 147, 162, 125, 101, 247, 22, 140, 80, 36, 195, 33, 128, 232, 48, 115, 209, 163, 96, 9, 119, 109, 258, 196, 265, 112, 28, 136, 271, 263, 110, 72, 148, 50, 187, 87, 103, 114, 116, 102, 229, 82, 174, 6, 117, 177, 189, 210, 199, 244, 223, 249, 261, 44, 64, 75, 248, 234, 67, 54, 159, 191, 186, 231, 21, 225, 153, 69, 282, 276, 49, 257, 188, 281, 206, 150, 92, 135, 99, 108, 224, 278, 183, 37, 73, 40, 63, 194, 27, 245, 123, 239, 70, 250, 268, 100, 51, 273, 12, 251, 95, 131, 46, 221, 279, 13, 124, 74, 157, 228, 275, 78, 113, 89, 246, 137, 88, 19, 59, 104, 193, 203, 208, 106, 205, 149, 213, 30, 185, 79, 68, 56, 52, 134, 241, 43, 15, 269, 105, 53, 167, 90, 227, 2, 166, 284, 198, 211, 121, 29, 97, 107, 161, 18, 200, 11, 98, 154, 235, 91, 158, 23, 55, 216, 7, 26, 60, 184, 58 } } } } }, 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 { "41", "1 -0.08", "10 -0.05", "11 -0.15", "12 0.64", "13 0.1", "14 0.6", "15 0.03", "16 -0.18", "17 -0.15", "18 -0.15", "19 0.06", "2 -0.43", "20 0.03", "21 0.71", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 0.28", "28 -0.15", "3 -0.57", "30 0.16", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "5 -0.57", "50 0.15", "6 -0.58", "7 -0.62", "8 -0.09", "9 0.12" } }, { 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 { 9, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "5 1 8 9 10 11 rings", "6 13 17 18 22 23 24 rings", "6 7 20 25 26 28 30 rings" } } }, count { heavy-atom 30, 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 9 } } }