PC-Compounds ::= { { id { id cid 46367592 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 34, 35 }, aid2 { 11, 15, 23, 8, 9, 11, 10, 12, 15, 17, 41, 14, 23, 43, 12, 16, 15, 36, 37, 11, 13, 19, 14, 20, 24, 25, 38, 21, 22, 23, 29, 30, 39, 26, 40, 27, 42, 31, 33, 32, 34, 28, 44, 26, 45, 46, 28, 47, 48, 49, 50, 51, 52, 53, 54, 35, 55, 35, 56, 57, 58, 59, 60, 61, 62, 63 }, order { double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 3906, 10, -4 }, { -27574, 10, -4 }, { 67369, 10, -4 }, { -4516, 10, -4 }, { 19137, 10, -4 }, { -40328, 10, -4 }, { 4462, 10, -3 }, { -1987, 10, -4 }, { -16721, 10, -4 }, { 16895, 10, -4 }, { 4711, 10, -4 }, { 992, 10, -3 }, { 26684, 10, -4 }, { 40024, 10, -4 }, { -28666, 10, -4 }, { -10883, 10, -4 }, { -53491, 10, -4 }, { 58495, 10, -4 }, { 12788, 10, -4 }, { 22314, 10, -4 }, { -60623, 10, -4 }, { -59333, 10, -4 }, { 57576, 10, -4 }, { 48997, 10, -4 }, { -7928, 10, -4 }, { 3918, 10, -4 }, { 31286, 10, -4 }, { 44627, 10, -4 }, { 61749, 10, -4 }, { 68964, 10, -4 }, { -73598, 10, -4 }, { -72306, 10, -4 }, { -54639, 10, -4 }, { -51949, 10, -4 }, { -79439, 10, -4 }, { -18155, 10, -4 }, { -15921, 10, -4 }, { -2023, 10, -3 }, { 48796, 10, -4 }, { 22013, 10, -4 }, { -38878, 10, -4 }, { 11967, 10, -4 }, { 3766, 10, -3 }, { 59466, 10, -4 }, { -14887, 10, -4 }, { 6244, 10, -4 }, { 27888, 10, -4 }, { 51603, 10, -4 }, { 71353, 10, -4 }, { 54091, 10, -4 }, { 62233, 10, -4 }, { 79019, 10, -4 }, { 69081, 10, -4 }, { 66808, 10, -4 }, { -79301, 10, -4 }, { -76986, 10, -4 }, { -53201, 10, -4 }, { -4502, 10, -3 }, { -61073, 10, -4 }, { -45598, 10, -4 }, { -4594, 10, -3 }, { -58954, 10, -4 }, { -8954, 10, -3 } }, y { { -18142, 10, -4 }, { 258, 10, -4 }, { -7095, 10, -4 }, { 3169, 10, -4 }, { 7255, 10, -4 }, { -2088, 10, -4 }, { -2513, 10, -4 }, { 15863, 10, -4 }, { 1082, 10, -4 }, { -4403, 10, -4 }, { -7199, 10, -4 }, { 17607, 10, -4 }, { -15223, 10, -4 }, { -14013, 10, -4 }, { -259, 10, -4 }, { 2666, 10, -3 }, { -3733, 10, -4 }, { 14051, 10, -4 }, { 30059, 10, -4 }, { -26807, 10, -4 }, { -15364, 10, -4 }, { 6276, 10, -4 }, { 251, 10, -4 }, { -24388, 10, -4 }, { 39011, 10, -4 }, { 40721, 10, -4 }, { -37182, 10, -4 }, { -35973, 10, -4 }, { 24665, 10, -4 }, { 14179, 10, -4 }, { -16986, 10, -4 }, { 4655, 10, -4 }, { -26266, 10, -4 }, { 18849, 10, -4 }, { -6976, 10, -4 }, { 9217, 10, -4 }, { -8194, 10, -4 }, { 25895, 10, -4 }, { 16442, 10, -4 }, { 31487, 10, -4 }, { -5812, 10, -4 }, { -27877, 10, -4 }, { 4742, 10, -4 }, { -24286, 10, -4 }, { 47287, 10, -4 }, { 50316, 10, -4 }, { -46196, 10, -4 }, { -44059, 10, -4 }, { 22621, 10, -4 }, { 24866, 10, -4 }, { 34626, 10, -4 }, { 12298, 10, -4 }, { 23853, 10, -4 }, { 6423, 10, -4 }, { -25979, 10, -4 }, { 12351, 10, -4 }, { -22872, 10, -4 }, { -29457, 10, -4 }, { -35128, 10, -4 }, { 17442, 10, -4 }, { 22407, 10, -4 }, { 26969, 10, -4 }, { -8239, 10, -4 } }, z { { -9257, 10, -4 }, { 8839, 10, -4 }, { -6762, 10, -4 }, { -4931, 10, -4 }, { 9912, 10, -4 }, { -1075, 10, -3 }, { -307, 10, -3 }, { 95, 10, -3 }, { -12638, 10, -4 }, { 4749, 10, -4 }, { -3802, 10, -4 }, { 8091, 10, -4 }, { 7294, 10, -4 }, { 3408, 10, -4 }, { -3368, 10, -4 }, { -272, 10, -4 }, { -5818, 10, -4 }, { -14272, 10, -4 }, { 13867, 10, -4 }, { 13719, 10, -4 }, { -8721, 10, -4 }, { 1942, 10, -4 }, { -7685, 10, -4 }, { 5946, 10, -4 }, { 5525, 10, -4 }, { 12589, 10, -4 }, { 16257, 10, -4 }, { 1237, 10, -3 }, { -3778, 10, -4 }, { -25392, 10, -4 }, { -3862, 10, -4 }, { 6802, 10, -4 }, { -17008, 10, -4 }, { 5224, 10, -4 }, { 39, 10, -2 }, { -19829, 10, -4 }, { -18424, 10, -4 }, { -573, 10, -3 }, { -18811, 10, -4 }, { 1945, 10, -3 }, { -20113, 10, -4 }, { 16873, 10, -4 }, { -4593, 10, -4 }, { 3297, 10, -4 }, { 4495, 10, -4 }, { 17107, 10, -4 }, { 21273, 10, -4 }, { 14359, 10, -4 }, { 1082, 10, -4 }, { 4053, 10, -4 }, { -8295, 10, -4 }, { -21471, 10, -4 }, { -30521, 10, -4 }, { -32821, 10, -4 }, { -6032, 10, -4 }, { 12884, 10, -4 }, { -27317, 10, -4 }, { -12855, 10, -4 }, { -17326, 10, -4 }, { 14014, 10, -4 }, { -3202, 10, -4 }, { 7513, 10, -4 }, { 7687, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3836800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1281938, 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 { 55851, 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 { "10258939 38 16878216493893128124", "10299344 5 18410856551509226319", "10622 236 17682944510224673346", "10675989 125 18338234998670586988", "11135609 187 18187370960852039100", "11828042 200 18265065789084617485", "12107183 9 18272370825056546889", "12144603 126 18339372877214403121", "12516196 113 18412539895110419747", "12788726 201 18270962315441615248", "13540713 5 18193002509064105224", "13617811 41 18334573594647945076", "13782708 43 17386276576615297891", "13899415 154 18343585144049636641", "14114211 68 18187378644806306102", "14767858 380 18335425681735611284", "14849402 71 18339927121068674489", "15439362 3 17981043338549428872", "15475509 8 17704081706687915724", "15685185 35 17898022471748560708", "15776043 110 18341908372787150081", "15911013 46 18190736634806796539", "15927050 60 17910948372560073076", "16992787 43 18338804532254796772", "17492 89 17979068293780370082", "18681886 176 17703225230216479879", "19315092 285 17242717711537375274", "19319366 153 18260821605862454570", "21049683 271 18334861657877329429", "21781055 127 16486435247679956867", "21792964 463 17896907385989393444", "22950370 63 18339917126299591739", "23516275 137 18198083420684232339", "23522609 53 18267606648851126857", "23559900 14 17968375771101650387", "24771293 8 17773293829369015720", "4073 2 18188773971848054387", "4093350 32 16558746867205211368", "437795 51 18260833742880058608", "44880168 125 16988554654899563574", "5104073 3 18131070485579375299", "6058803 2 17975701589428743224", "9962374 69 18129936906266180919" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68275, 10, -2 }, { 2016, 10, -2 }, { 448, 10, -2 }, { 154, 10, -2 }, { 1748, 10, -2 }, { 94, 10, -2 }, { 42, 10, -2 }, { -633, 10, -2 }, { 663, 10, -2 }, { -416, 10, -2 }, { -22, 10, -1 }, { -161, 10, -2 }, { -1, 10, -1 }, { -403, 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 { 148154, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3704, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 164, 97, 75, 72, 49, 26, 51, 30, 118, 159, 145, 105, 14, 80, 109, 155, 106, 93, 169, 129, 110, 39, 100, 101, 32, 113, 166, 50, 57, 131, 162, 43, 146, 154, 143, 167, 120, 137, 15, 16, 158, 34, 141, 121, 27, 152, 31, 18, 79, 161, 82, 61, 140, 115, 7, 45, 156, 165, 125, 36, 130, 133, 147, 88, 89, 44, 87, 71, 64, 42, 40, 104, 103, 171, 66, 153, 46, 124, 22, 157, 90, 20, 119, 52, 134, 2, 142, 96, 11, 135, 86, 55, 81, 37, 68, 114, 98, 58, 83, 92, 132, 69, 54, 3, 108, 33, 12, 23, 13, 170, 149, 138, 67, 62, 148, 107, 60, 70, 144, 47, 94, 95, 163, 160, 123, 63, 65, 77, 10, 150, 122, 126, 85, 35, 5, 136, 4, 19, 102, 91, 128, 25, 73, 168, 6, 21, 111, 78, 74, 84, 116, 127, 24, 59, 41, 117, 53, 17, 9, 56, 48, 139, 28, 112, 99, 151, 29, 38, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 0.36", "11 0.63", "12 0.18", "13 0.09", "14 0.12", "15 0.57", "16 -0.15", "17 0.12", "18 0.06", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.14", "23 0.57", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "31 -0.15", "32 -0.15", "33 0.14", "34 0.14", "35 -0.15", "38 0.15", "4 -0.48", "40 0.15", "41 0.37", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.63", "55 0.15", "56 0.15", "6 -0.55", "63 0.15", "7 -0.55", "8 0.12", "9 0.36" } }, { 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 { 8, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 18 29 30 hydrophobe", "6 13 14 20 24 27 28 rings", "6 17 21 22 31 32 35 rings", "6 4 5 8 10 11 12 rings", "6 8 12 16 19 25 26 rings" } } }, count { heavy-atom 35, 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 10 } } }