PC-Compounds ::= { { id { id cid 70303812 }, 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 { 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 7, 14, 40, 13, 49, 50, 27, 30, 6, 8, 9, 32, 7, 33, 34, 10, 35, 10, 36, 37, 11, 12, 13, 38, 39, 15, 17, 16, 18, 19, 41, 42, 20, 43, 21, 44, 22, 45, 23, 46, 24, 47, 48, 25, 51, 26, 52, 25, 53, 26, 54, 27, 55, 56, 57, 58, 28, 29, 59, 31, 60, 31, 61, 62 }, order { double, single, single, single, single, single, single, single, double, 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, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 9, below 32, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 10, below 35, parity any, type tetrahedral } }, 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 { { -25126, 10, -4 }, { 18855, 10, -4 }, { -11366, 10, -4 }, { 72104, 10, -4 }, { -17483, 10, -4 }, { -2806, 10, -4 }, { 4836, 10, -4 }, { -1731, 10, -3 }, { -26454, 10, -4 }, { -2811, 10, -4 }, { -4142, 10, -3 }, { -25846, 10, -4 }, { -21201, 10, -4 }, { 26708, 10, -4 }, { -49282, 10, -4 }, { -24371, 10, -4 }, { -46879, 10, -4 }, { -26779, 10, -4 }, { 41351, 10, -4 }, { -62603, 10, -4 }, { -23829, 10, -4 }, { -60201, 10, -4 }, { -26238, 10, -4 }, { 49729, 10, -4 }, { -68063, 10, -4 }, { -24763, 10, -4 }, { 64275, 10, -4 }, { 68842, 10, -4 }, { 8231, 10, -3 }, { 85137, 10, -4 }, { 9068, 10, -3 }, { -20636, 10, -4 }, { 544, 10, -4 }, { -641, 10, -4 }, { 387, 10, -3 }, { -20516, 10, -4 }, { -23788, 10, -4 }, { -445, 10, -4 }, { -767, 10, -4 }, { 22521, 10, -4 }, { 26049, 10, -4 }, { 22881, 10, -4 }, { -45686, 10, -4 }, { -23923, 10, -4 }, { -41218, 10, -4 }, { -28848, 10, -4 }, { 42107, 10, -4 }, { 45385, 10, -4 }, { -7, 10, -1 }, { -7455, 10, -4 }, { -68772, 10, -4 }, { -22765, 10, -4 }, { -64474, 10, -4 }, { -27178, 10, -4 }, { 45864, 10, -4 }, { 48902, 10, -4 }, { -78448, 10, -4 }, { -24408, 10, -4 }, { 62227, 10, -4 }, { 86276, 10, -4 }, { 9124, 10, -3 }, { 10121, 10, -3 } }, y { { -15921, 10, -4 }, { -15, 10, -1 }, { 2263, 10, -4 }, { -8504, 10, -4 }, { -7369, 10, -4 }, { -2888, 10, -4 }, { -154, 10, -2 }, { -22697, 10, -4 }, { -959, 10, -4 }, { -2664, 10, -3 }, { -5474, 10, -4 }, { 14601, 10, -4 }, { -5742, 10, -4 }, { -7536, 10, -4 }, { -6411, 10, -4 }, { 20469, 10, -4 }, { -8556, 10, -4 }, { 22618, 10, -4 }, { -6934, 10, -4 }, { -10428, 10, -4 }, { 34356, 10, -4 }, { -12574, 10, -4 }, { 36506, 10, -4 }, { 1053, 10, -4 }, { -1351, 10, -3 }, { 42375, 10, -4 }, { 1421, 10, -4 }, { 11653, 10, -4 }, { 11698, 10, -4 }, { -8127, 10, -4 }, { 1654, 10, -4 }, { -5106, 10, -4 }, { 15, 10, -4 }, { 581, 10, -3 }, { -16943, 10, -4 }, { -26799, 10, -4 }, { -27289, 10, -4 }, { -36498, 10, -4 }, { -26873, 10, -4 }, { -245, 10, -2 }, { -12293, 10, -4 }, { 2694, 10, -4 }, { -3533, 10, -4 }, { 14739, 10, -4 }, { -7745, 10, -4 }, { 18626, 10, -4 }, { -2341, 10, -4 }, { -17106, 10, -4 }, { 10204, 10, -4 }, { -137, 10, -4 }, { -11019, 10, -4 }, { 38936, 10, -4 }, { -14915, 10, -4 }, { 42761, 10, -4 }, { 11277, 10, -4 }, { -3474, 10, -4 }, { -16593, 10, -4 }, { 5319, 10, -3 }, { 19432, 10, -4 }, { 19542, 10, -4 }, { -16181, 10, -4 }, { 1489, 10, -4 } }, z { { 2064, 10, -3 }, { -783, 10, -3 }, { 20381, 10, -4 }, { 8485, 10, -4 }, { -9571, 10, -4 }, { -8364, 10, -4 }, { -4057, 10, -4 }, { -8432, 10, -4 }, { 934, 10, -4 }, { -10919, 10, -4 }, { -168, 10, -4 }, { -397, 10, -4 }, { 14927, 10, -4 }, { 1928, 10, -4 }, { 11315, 10, -4 }, { -12963, 10, -4 }, { -12629, 10, -4 }, { 10979, 10, -4 }, { -2391, 10, -4 }, { 10338, 10, -4 }, { -14156, 10, -4 }, { -13607, 10, -4 }, { 9789, 10, -4 }, { 7627, 10, -4 }, { -2124, 10, -4 }, { -2779, 10, -4 }, { 3692, 10, -4 }, { -446, 10, -3 }, { -7918, 10, -4 }, { 4913, 10, -4 }, { -3183, 10, -4 }, { -19809, 10, -4 }, { -18441, 10, -4 }, { -2186, 10, -4 }, { 677, 10, -3 }, { 1138, 10, -4 }, { -15989, 10, -4 }, { -6792, 10, -4 }, { -21699, 10, -4 }, { -8431, 10, -4 }, { 11791, 10, -4 }, { 2873, 10, -4 }, { 21144, 10, -4 }, { -22149, 10, -4 }, { -21838, 10, -4 }, { 20861, 10, -4 }, { -12336, 10, -4 }, { -3303, 10, -4 }, { 15875, 10, -4 }, { 29437, 10, -4 }, { 19257, 10, -4 }, { -23946, 10, -4 }, { -23314, 10, -4 }, { 18618, 10, -4 }, { 8571, 10, -4 }, { 1759, 10, -3 }, { -289, 10, -3 }, { -3714, 10, -4 }, { -8119, 10, -4 }, { -14293, 10, -4 }, { 8865, 10, -4 }, { -5751, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0430C04400000001" }, { 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 { 1046648, 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 { "10 15 18334859441980003542", "100830 39 18411416203349393636", "10290309 65 17988362546915779478", "10369192 42 16845575305121056517", "10391435 84 8430308018994385342", "10670039 82 18341890780116210728", "10930396 42 18192689332189692577", "11101153 10 18408325514296844284", "11135926 11 14045740383935283932", "11315181 36 16298389062950339198", "11497681 19 17489300910558605479", "11578080 2 17772758174164615513", "12107698 1 18334011709497662448", "12664476 115 17917427653782605472", "12788726 201 18261663801782934603", "13560911 43 18411131464060804256", "14118638 360 18334854979529939266", "14150022 121 18201727219635246361", "14856354 85 18340488962788619526", "15183329 4 17417820556768898546", "15338160 23 18339646637823448001", "17899979 19 18336824281969629341", "18393751 57 18411427223497659355", "19611394 137 18117568533317531027", "20281389 69 18343298181212309266", "20721686 146 14763524638800989387", "20721686 56 18338233898609898048", "21927370 108 18260843604863760377", "22899556 10 17905619809512369521", "22956985 138 17322409537108970283", "24771293 8 18131079221400371523", "249057 3 10303810990722946954", "25019877 29 17704078408110984623", "283562 15 18336825291555702427", "4015057 19 12901842656872227263", "4197921 191 18335421279837283340", "44317340 157 12103553217920897618", "484985 159 8286186258891306529", "497634 4 17203615869512389427", "6523845 18 17060331925275772118" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61715, 10, -2 }, { 2226, 10, -2 }, { 343, 10, -2 }, { 15, 10, -1 }, { 6235, 10, -2 }, { 453, 10, -2 }, { 33, 10, -2 }, { -286, 10, -2 }, { 33, 10, -2 }, { -494, 10, -2 }, { -69, 10, -2 }, { -155, 10, -2 }, { -1, 10, -2 }, { -49, 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 { 1329412, 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 { 3354, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 287, 97, 117, 169, 246, 77, 153, 252, 6, 186, 160, 25, 275, 135, 61, 151, 19, 3, 312, 300, 164, 272, 229, 54, 118, 203, 217, 59, 170, 37, 20, 75, 309, 243, 83, 267, 110, 245, 145, 50, 100, 69, 263, 124, 244, 58, 113, 311, 273, 268, 194, 111, 198, 24, 303, 189, 279, 109, 66, 241, 295, 40, 181, 140, 231, 233, 52, 80, 289, 174, 182, 47, 21, 313, 147, 176, 192, 114, 22, 270, 188, 68, 128, 60, 209, 214, 123, 23, 292, 163, 215, 141, 210, 172, 218, 190, 254, 70, 94, 5, 14, 119, 137, 149, 234, 65, 31, 171, 173, 185, 221, 2, 156, 33, 227, 132, 63, 258, 108, 134, 73, 67, 78, 224, 264, 248, 199, 44, 260, 87, 239, 131, 102, 79, 143, 150, 212, 9, 107, 276, 201, 197, 155, 57, 274, 133, 314, 294, 88, 4, 236, 178, 206, 18, 62, 42, 95, 257, 86, 308, 195, 43, 28, 152, 271, 146, 51, 225, 249, 262, 92, 301, 168, 296, 285, 34, 104, 116, 284, 290, 291, 76, 36, 235, 91, 115, 46, 122, 13, 211, 213, 250, 179, 193, 200, 72, 159, 208, 105, 280, 196, 251, 48, 142, 10, 305, 158, 255, 106, 286, 297, 207, 96, 38, 298, 278, 184, 17, 35, 306, 187, 126, 99, 310, 175, 281, 27, 232, 16, 53, 82, 238, 165, 71, 121, 228, 84, 242, 74, 93, 219, 223, 307, 204, 167, 299, 220, 138, 302, 11, 265, 226, 161, 101, 154, 283, 253, 90, 81, 64, 277, 49, 144, 45, 256, 120, 129, 32, 8, 191, 112, 148, 125, 39, 127, 56, 240, 230, 177, 98, 247, 288, 162, 222, 41, 130, 183, 261, 216, 26, 202, 166, 237, 259, 55, 29, 7, 205, 30, 269, 12, 266, 85, 15, 157, 136, 103, 180, 293, 139, 282, 89, 304 } } } } }, 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 { "43", "1 -0.57", "11 -0.14", "12 -0.14", "13 0.57", "14 0.27", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.9", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "27 0.17", "28 -0.15", "29 -0.15", "3 -0.8", "30 0.16", "31 -0.15", "4 -0.62", "40 0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.37", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "61 0.15", "62 0.15", "7 0.27", "9 0.35" } }, { 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 { 1, 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 { "9", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "5 5 6 7 8 10 rings", "6 11 15 17 20 22 25 rings", "6 12 16 18 21 23 26 rings", "6 4 27 28 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }