PC-Compounds ::= { { id { id cid 42213477 }, 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, 63, 64, 65, 66, 67 }, element { o, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 11, 16, 11, 30, 67, 9, 10, 13, 6, 7, 8, 11, 9, 33, 34, 10, 35, 36, 12, 37, 38, 39, 40, 41, 42, 14, 43, 44, 15, 45, 46, 17, 18, 19, 20, 23, 47, 48, 21, 49, 22, 50, 24, 51, 25, 52, 27, 53, 27, 54, 55, 56, 57, 26, 58, 26, 59, 28, 60, 29, 30, 31, 32, 61, 62, 63, 64, 65, 66 }, order { single, single, 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, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, triple, single, single, single, single, single, single, single, 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, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -35039, 10, -4 }, { -3452, 10, -3 }, { 95103, 10, -4 }, { 2014, 10, -4 }, { -25181, 10, -4 }, { -21661, 10, -4 }, { -12446, 10, -4 }, { -34926, 10, -4 }, { -9713, 10, -4 }, { -825, 10, -4 }, { -32112, 10, -4 }, { -47902, 10, -4 }, { 13497, 10, -4 }, { -57736, 10, -4 }, { 26515, 10, -4 }, { -41567, 10, -4 }, { -66781, 10, -4 }, { -57788, 10, -4 }, { 31816, 10, -4 }, { 33276, 10, -4 }, { -75879, 10, -4 }, { -66884, 10, -4 }, { -44113, 10, -4 }, { 43876, 10, -4 }, { 45336, 10, -4 }, { 50636, 10, -4 }, { -75931, 10, -4 }, { 62991, 10, -4 }, { 73379, 10, -4 }, { 86126, 10, -4 }, { 92558, 10, -4 }, { 83883, 10, -4 }, { -30023, 10, -4 }, { -19316, 10, -4 }, { -922, 10, -3 }, { -14304, 10, -4 }, { -30562, 10, -4 }, { -3714, 10, -3 }, { -12324, 10, -4 }, { -7418, 10, -4 }, { 7847, 10, -4 }, { -313, 10, -3 }, { -52743, 10, -4 }, { -4626, 10, -3 }, { 14021, 10, -4 }, { 12571, 10, -4 }, { -51081, 10, -4 }, { -3517, 10, -3 }, { -6682, 10, -3 }, { -50777, 10, -4 }, { 2664, 10, -3 }, { 29258, 10, -4 }, { -82918, 10, -4 }, { -66921, 10, -4 }, { -34701, 10, -4 }, { -50348, 10, -4 }, { -49109, 10, -4 }, { 4788, 10, -3 }, { 50488, 10, -4 }, { -83011, 10, -4 }, { 86094, 10, -4 }, { 94685, 10, -4 }, { 102161, 10, -4 }, { 79735, 10, -4 }, { 76987, 10, -4 }, { 93331, 10, -4 }, { 103478, 10, -4 } }, y { { 20155, 10, -4 }, { 27198, 10, -4 }, { -378, 10, -3 }, { 9629, 10, -4 }, { 5525, 10, -4 }, { 3714, 10, -4 }, { 4042, 10, -4 }, { -5254, 10, -4 }, { 12241, 10, -4 }, { 12557, 10, -4 }, { 18971, 10, -4 }, { -4058, 10, -4 }, { 17416, 10, -4 }, { -14749, 10, -4 }, { 117, 10, -2 }, { 32311, 10, -4 }, { -12376, 10, -4 }, { -27021, 10, -4 }, { 249, 10, -4 }, { 17856, 10, -4 }, { -22275, 10, -4 }, { -3692, 10, -3 }, { 32091, 10, -4 }, { -5046, 10, -4 }, { 12561, 10, -4 }, { 1109, 10, -4 }, { -34545, 10, -4 }, { -4316, 10, -4 }, { -8875, 10, -4 }, { -14449, 10, -4 }, { -2326, 10, -3 }, { -224, 10, -2 }, { 6436, 10, -4 }, { -6821, 10, -4 }, { -6466, 10, -4 }, { 6633, 10, -4 }, { -15205, 10, -4 }, { -4834, 10, -4 }, { 22894, 10, -4 }, { 967, 10, -3 }, { 10256, 10, -4 }, { 23197, 10, -4 }, { 5675, 10, -4 }, { -5052, 10, -4 }, { 17283, 10, -4 }, { 28027, 10, -4 }, { 33168, 10, -4 }, { 40836, 10, -4 }, { -2864, 10, -4 }, { -29002, 10, -4 }, { -4637, 10, -4 }, { 26781, 10, -4 }, { -20429, 10, -4 }, { -46478, 10, -4 }, { 31045, 10, -4 }, { 23508, 10, -4 }, { 41258, 10, -4 }, { -13978, 10, -4 }, { 17473, 10, -4 }, { -42254, 10, -4 }, { -31658, 10, -4 }, { -17467, 10, -4 }, { -27269, 10, -4 }, { -16014, 10, -4 }, { -30774, 10, -4 }, { -26381, 10, -4 }, { -7664, 10, -4 } }, z { { -13604, 10, -4 }, { 8392, 10, -4 }, { -13101, 10, -4 }, { 12985, 10, -4 }, { 2203, 10, -4 }, { 17068, 10, -4 }, { -6299, 10, -4 }, { -1792, 10, -4 }, { 21422, 10, -4 }, { -1118, 10, -4 }, { -34, 10, -3 }, { 6111, 10, -4 }, { 17622, 10, -4 }, { 209, 10, -3 }, { 12669, 10, -4 }, { -17399, 10, -4 }, { -826, 10, -3 }, { 872, 10, -3 }, { 18615, 10, -4 }, { 2135, 10, -4 }, { -1198, 10, -3 }, { 4999, 10, -4 }, { -3232, 10, -3 }, { 14027, 10, -4 }, { -2453, 10, -4 }, { 3491, 10, -4 }, { -535, 10, -3 }, { -121, 10, -3 }, { -5161, 10, -4 }, { -10005, 10, -4 }, { 698, 10, -4 }, { -22854, 10, -4 }, { 2361, 10, -3 }, { 1913, 10, -3 }, { -6298, 10, -4 }, { -16794, 10, -4 }, { -132, 10, -4 }, { -12547, 10, -4 }, { 21268, 10, -4 }, { 3184, 10, -3 }, { -7403, 10, -4 }, { -2547, 10, -4 }, { 4696, 10, -4 }, { 16893, 10, -4 }, { 28602, 10, -4 }, { 14929, 10, -4 }, { -12032, 10, -4 }, { -14857, 10, -4 }, { -13516, 10, -4 }, { 16783, 10, -4 }, { 26829, 10, -4 }, { -2587, 10, -4 }, { -20043, 10, -4 }, { 10156, 10, -4 }, { -37818, 10, -4 }, { -35034, 10, -4 }, { -35574, 10, -4 }, { 18764, 10, -4 }, { -10675, 10, -4 }, { -8248, 10, -4 }, { 348, 10, -3 }, { 9765, 10, -4 }, { -2745, 10, -4 }, { -30749, 10, -4 }, { -21304, 10, -4 }, { -26732, 10, -4 }, { -16159, 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 "0284206500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 682371, 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 { 40596, 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 { "10190206 1 17240484714873876747", "10740516 88 18269567194143059723", "10952577 141 17315350333241167885", "11411753 29 18273209820109345464", "11411753 3 18270944817492547136", "11607047 191 17415582926231919241", "117089 54 18202013109601083334", "12342043 65 18200590418832069257", "13383668 90 18114465573901307399", "13540713 5 16735483341211833593", "13668630 136 18342739624356382154", "13673619 4 18270396213388432905", "13690498 29 18408881849815396085", "13782708 43 18200307848960178203", "14347332 77 18187912998493119057", "14359421 15 18335417963406185098", "14931854 50 15791449331786819300", "15064981 194 15936993910289814241", "15198563 99 17895179018809661789", "15350500 55 7853581192686739802", "15510800 12 18060144236755047854", "16992610 120 18189612757977016693", "16993089 31 18059860558180351414", "16994733 274 8286201621967608406", "1768 4 11891327630947600215", "18643901 69 18410013247876431067", "19246450 95 14907914734484809875", "2026 5 18272092665225545366", "21298829 104 11169910602400756642", "21424621 283 9654760511567414239", "21792965 326 15068890941778052775", "21792965 96 18262808367934896997", "23576562 1 14852463188535381263", "249057 25 16299486349579990736", "25269216 80 18040434391262365171", "255183 451 18338516447080687964", "312425 54 12319741362705255772", "3383291 50 17775567537821914518", "3918712 181 12252176398958864998", "406291 66 18131635590921102538", "44880168 125 17916859244298425703", "44880568 143 18260546702444384404", "504579 68 17095527309713433670", "54039377 194 18060425724832645646", "563151 248 14333134126195682117", "5718773 13 18202286918028905066", "57527295 17 17749101150295150048", "636775 72 8430322333546246527", "636775 8 18130516279831325566", "6691757 9 13110959808467057461", "999808 66 17632580435716764698" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63596, 10, -2 }, { 287, 10, -1 }, { 39, 10, -1 }, { 211, 10, -2 }, { 4622, 10, -2 }, { 72, 10, -2 }, { 76, 10, -2 }, { 3203, 10, -2 }, { 1459, 10, -2 }, { -833, 10, -2 }, { 178, 10, -2 }, { -3, 10, -2 }, { -13, 10, -1 }, { 407, 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 { 133219, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 359, 10, 0 } } } } }, 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, 125, 167, 186, 163, 75, 133, 45, 187, 70, 107, 158, 171, 147, 172, 155, 79, 146, 55, 74, 26, 160, 115, 35, 31, 86, 103, 141, 73, 82, 48, 194, 165, 62, 98, 182, 148, 185, 46, 65, 66, 43, 87, 156, 151, 72, 142, 23, 122, 168, 108, 152, 30, 166, 130, 91, 27, 36, 76, 139, 90, 78, 191, 144, 10, 162, 85, 180, 38, 49, 77, 129, 193, 102, 134, 32, 92, 4, 117, 51, 28, 19, 161, 137, 153, 178, 109, 192, 67, 41, 100, 93, 80, 68, 145, 94, 176, 96, 13, 105, 154, 169, 196, 61, 112, 177, 150, 59, 159, 123, 71, 121, 47, 135, 50, 69, 143, 22, 132, 40, 8, 114, 12, 29, 170, 190, 18, 63, 81, 106, 101, 157, 195, 42, 58, 188, 15, 173, 89, 113, 37, 57, 88, 11, 116, 7, 34, 136, 110, 126, 16, 3, 44, 179, 84, 140, 183, 131, 21, 54, 2, 111, 128, 53, 124, 181, 184, 56, 20, 127, 104, 189, 14, 60, 138, 33, 6, 149, 164, 25, 99, 118, 83, 17, 174, 95, 39, 24, 175, 119, 52, 64, 120, 5, 9, 97 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.43", "10 0.27", "11 0.66", "12 0.14", "13 0.41", "14 -0.14", "15 -0.14", "16 0.28", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 0.07", "27 -0.15", "28 -0.07", "29 -0.2", "3 -0.68", "30 0.48", "4 -0.81", "49 0.15", "5 0.06", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "60 0.15", "67 0.4", "9 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 { 92, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 cation", "3 30 31 32 hydrophobe", "6 14 17 18 21 22 27 rings", "6 15 19 20 24 25 26 rings", "6 4 5 6 7 9 10 rings" } } }, count { heavy-atom 32, 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 1 } } }