PC-Compounds ::= { { id { id cid 69962672 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 22, 7, 7, 8, 13, 37, 17, 20, 43, 17, 22, 23, 9, 10, 30, 11, 31, 32, 12, 33, 34, 14, 35, 36, 15, 16, 15, 38, 39, 17, 40, 41, 42, 18, 19, 24, 44, 25, 45, 21, 23, 22, 27, 28, 26, 46, 26, 47, 49, 29, 48, 29, 50, 51 }, order { double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 10, below 30, 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 }, conformers { { x { { -43968, 10, -4 }, { -42286, 10, -4 }, { -51864, 10, -4 }, { 21994, 10, -4 }, { -32219, 10, -4 }, { -28014, 10, -4 }, { -48772, 10, -4 }, { 23049, 10, -4 }, { 12811, 10, -4 }, { 37343, 10, -4 }, { -1096, 10, -4 }, { 47967, 10, -4 }, { 30933, 10, -4 }, { -11354, 10, -4 }, { 44778, 10, -4 }, { 61718, 10, -4 }, { -24674, 10, -4 }, { 67642, 10, -4 }, { 68732, 10, -4 }, { -44642, 10, -4 }, { -49033, 10, -4 }, { -40167, 10, -4 }, { -52768, 10, -4 }, { 8058, 10, -3 }, { 8167, 10, -3 }, { 87594, 10, -4 }, { -614, 10, -2 }, { -65127, 10, -4 }, { -69426, 10, -4 }, { 21034, 10, -4 }, { 12431, 10, -4 }, { 15848, 10, -4 }, { 38447, 10, -4 }, { 38921, 10, -4 }, { -4529, 10, -4 }, { -527, 10, -4 }, { 12422, 10, -4 }, { 26534, 10, -4 }, { 31697, 10, -4 }, { -12635, 10, -4 }, { -8006, 10, -4 }, { 52267, 10, -4 }, { -28978, 10, -4 }, { 62316, 10, -4 }, { 64298, 10, -4 }, { 8519, 10, -3 }, { 87136, 10, -4 }, { -64927, 10, -4 }, { 97668, 10, -4 }, { -71538, 10, -4 }, { -79052, 10, -4 } }, y { { 35789, 10, -4 }, { -30958, 10, -4 }, { -27708, 10, -4 }, { -17545, 10, -4 }, { -654, 10, -4 }, { 22735, 10, -4 }, { -23806, 10, -4 }, { -2996, 10, -4 }, { 1918, 10, -4 }, { 725, 10, -4 }, { 3291, 10, -4 }, { -5913, 10, -4 }, { -22466, 10, -4 }, { 8916, 10, -4 }, { -16622, 10, -4 }, { -381, 10, -4 }, { 10698, 10, -4 }, { 428, 10, -3 }, { 164, 10, -4 }, { 381, 10, -4 }, { 12986, 10, -4 }, { 24725, 10, -4 }, { -10784, 10, -4 }, { 9485, 10, -4 }, { 5368, 10, -4 }, { 10028, 10, -4 }, { 14454, 10, -4 }, { -9347, 10, -4 }, { 3236, 10, -4 }, { 1798, 10, -4 }, { -471, 10, -3 }, { 11785, 10, -4 }, { 1163, 10, -3 }, { -2113, 10, -4 }, { -6457, 10, -4 }, { 9836, 10, -4 }, { -20241, 10, -4 }, { -20469, 10, -4 }, { -33345, 10, -4 }, { 2173, 10, -4 }, { 18593, 10, -4 }, { -21447, 10, -4 }, { -9725, 10, -4 }, { 3986, 10, -4 }, { -3464, 10, -4 }, { 13124, 10, -4 }, { 5783, 10, -4 }, { 2416, 10, -3 }, { 1408, 10, -3 }, { -17963, 10, -4 }, { 4298, 10, -4 } }, z { { -5042, 10, -4 }, { -5442, 10, -4 }, { 14041, 10, -4 }, { 391, 10, -4 }, { 6826, 10, -4 }, { 4981, 10, -4 }, { 2543, 10, -4 }, { 182, 10, -3 }, { 12034, 10, -4 }, { 6219, 10, -4 }, { 5792, 10, -4 }, { -2274, 10, -4 }, { -1012, 10, -3 }, { 15493, 10, -4 }, { -9786, 10, -4 }, { -1947, 10, -4 }, { 8635, 10, -4 }, { -13683, 10, -4 }, { 10097, 10, -4 }, { 537, 10, -4 }, { -3736, 10, -4 }, { -1336, 10, -4 }, { -1594, 10, -4 }, { -13377, 10, -4 }, { 10406, 10, -4 }, { -1331, 10, -4 }, { -10074, 10, -4 }, { -7923, 10, -4 }, { -12149, 10, -4 }, { -7866, 10, -4 }, { 20774, 10, -4 }, { 1577, 10, -3 }, { 5604, 10, -4 }, { 1671, 10, -3 }, { 2127, 10, -4 }, { -3004, 10, -4 }, { -1826, 10, -4 }, { -19965, 10, -4 }, { -9084, 10, -4 }, { 2404, 10, -3 }, { 19407, 10, -4 }, { -16015, 10, -4 }, { 9943, 10, -4 }, { -23159, 10, -4 }, { 19337, 10, -4 }, { -22512, 10, -4 }, { 19781, 10, -4 }, { -13439, 10, -4 }, { -1091, 10, -4 }, { -964, 10, -3 }, { -1707, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042B8BB000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 809561, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61038, 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 { "10076449 9 18412545432156564675", "10391435 84 18342733052708590826", "10462674 296 17483100940599689991", "10554248 39 16443072682096831814", "10669705 176 18411705366344152534", "11204353 107 17917139628585467142", "11315181 36 18113337518421846625", "11719270 70 18271520910889619962", "11756154 67 18196933491157782239", "11973863 73 12391248050304912924", "12082328 90 18411135814271486780", "12373685 5 17821721724757238114", "12821665 9 18335989735052821141", "13668630 136 16343980308180018365", "14118638 360 18202003188125740034", "14347424 109 12613043808098040670", "14461889 52 18273206492126479458", "150020 25 18131631184373976820", "15064986 266 18200324208522315745", "15183329 4 18335422357204382392", "15352257 5 12679459777466493332", "15461852 350 18259991491936646538", "16989713 51 18058724844305256383", "17686467 74 17968376865743921596", "21150785 3 18411980256571651540", "21774942 28 17023459738392702836", "21792961 116 17703795795759067630", "23559900 14 18341322362643126193", "24771293 8 18186809063292193292", "2838139 119 15068621599788377927", "3103668 31 17843958385146090502", "335352 9 18412536601878280205", "395649 100 18333730242778596515", "4073 2 18337958895958933331", "4325135 7 18411699894059737220", "437795 51 17203599420304493960", "45377200 153 15266767927345374638", "5109719 28 17274526738074960384", "70634741 139 18412827980205374561", "9862886 166 18413670223049546531" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55927, 10, -2 }, { 2697, 10, -2 }, { 268, 10, -2 }, { 129, 10, -2 }, { 3002, 10, -2 }, { 44, 10, -2 }, { -3, 10, -2 }, { -365, 10, -2 }, { 657, 10, -2 }, { -531, 10, -2 }, { 26, 10, -2 }, { 55, 10, -2 }, { -2, 10, -2 }, { 104, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1210433, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3036, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 208, 82, 24, 99, 237, 330, 49, 212, 168, 259, 186, 39, 17, 28, 85, 2, 144, 283, 258, 54, 63, 118, 3, 19, 90, 143, 112, 115, 356, 14, 250, 68, 242, 44, 346, 66, 354, 146, 227, 31, 22, 188, 59, 83, 223, 206, 342, 252, 27, 332, 76, 96, 207, 100, 234, 32, 352, 322, 305, 102, 12, 23, 38, 159, 249, 62, 16, 181, 238, 297, 152, 360, 135, 244, 34, 120, 211, 108, 255, 195, 294, 18, 60, 73, 50, 236, 10, 92, 286, 110, 284, 43, 225, 103, 147, 52, 36, 340, 311, 194, 162, 47, 315, 48, 210, 140, 343, 67, 278, 156, 93, 70, 37, 257, 290, 160, 11, 173, 204, 192, 29, 228, 224, 153, 339, 116, 148, 163, 218, 6, 69, 130, 132, 45, 196, 35, 336, 15, 299, 289, 4, 281, 129, 231, 58, 226, 344, 64, 149, 301, 287, 55, 127, 176, 74, 263, 308, 293, 91, 7, 107, 303, 88, 269, 220, 89, 151, 172, 327, 86, 134, 221, 318, 42, 40, 21, 9, 347, 304, 26, 138, 253, 277, 157, 229, 164, 266, 184, 205, 333, 317, 324, 179, 105, 285, 139, 53, 104, 298, 128, 33, 79, 314, 323, 214, 359, 97, 185, 276, 254, 141, 178, 312, 273, 77, 123, 203, 65, 95, 122, 165, 142, 326, 190, 5, 180, 171, 337, 251, 51, 219, 201, 235, 321, 106, 350, 274, 25, 272, 126, 328, 71, 133, 243, 154, 46, 353, 117, 101, 75, 338, 174, 245, 302, 41, 199, 288, 264, 209, 280, 300, 241, 358, 78, 8, 150, 348, 136, 240, 56, 256, 233, 119, 239, 145, 329, 216, 292, 351, 270, 94, 167, 61, 125, 189, 191, 271, 72, 361, 341, 261, 334, 137, 187, 279, 114, 349, 81, 202, 158, 175, 200, 111, 80, 267, 121, 98, 275, 357, 325, 319, 345, 307, 310, 166, 109, 295, 222, 246, 296, 197, 248, 170, 161, 291, 309, 230, 320, 87, 84, 183, 177, 124, 355, 331, 113, 215, 198, 306, 213, 335, 30, 260, 169, 282, 182, 131, 217, 232, 247, 265, 57, 316, 193, 155, 268, 362, 20, 313, 13, 262 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 0.14", "12 -0.17", "13 0.41", "14 0.06", "15 -0.29", "16 0.03", "17 0.44", "18 -0.15", "19 -0.15", "2 -0.52", "20 0.1", "21 0.09", "22 0.69", "23 0.13", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.52", "37 0.36", "4 -0.9", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "6 -0.66", "7 0.91", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "6 16 18 19 24 25 26 rings", "6 20 21 23 27 28 29 rings", "6 4 8 10 12 13 15 rings", "6 5 6 17 20 21 22 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }