PC-Compounds ::= { { id { id cid 59087998 }, 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 }, element { s, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 17, 14, 17, 39, 15, 17, 42, 5, 6, 7, 8, 9, 10, 24, 25, 26, 27, 28, 29, 30, 31, 32, 12, 33, 13, 34, 12, 13, 14, 35, 36, 37, 38, 16, 40, 41, 18, 19, 21, 43, 22, 44, 21, 22, 23, 45, 46, 47, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -12332, 10, -4 }, { 1539, 10, -4 }, { -21723, 10, -4 }, { 61923, 10, -4 }, { 4678, 10, -3 }, { 69558, 10, -4 }, { 65663, 10, -4 }, { 66971, 10, -4 }, { 38968, 10, -4 }, { 4086, 10, -3 }, { 19316, 10, -4 }, { 25237, 10, -4 }, { 27129, 10, -4 }, { 4635, 10, -4 }, { -35789, 10, -4 }, { -44665, 10, -4 }, { -1107, 10, -3 }, { -46518, 10, -4 }, { -51083, 10, -4 }, { -61206, 10, -4 }, { -54788, 10, -4 }, { -59353, 10, -4 }, { -70053, 10, -4 }, { 66897, 10, -4 }, { 67417, 10, -4 }, { 80398, 10, -4 }, { 63445, 10, -4 }, { 60169, 10, -4 }, { 76372, 10, -4 }, { 62311, 10, -4 }, { 65086, 10, -4 }, { 77803, 10, -4 }, { 43052, 10, -4 }, { 46709, 10, -4 }, { 19272, 10, -4 }, { 22625, 10, -4 }, { 341, 10, -4 }, { -433, 10, -4 }, { 9352, 10, -4 }, { -37975, 10, -4 }, { -37638, 10, -4 }, { -19622, 10, -4 }, { -41569, 10, -4 }, { -49716, 10, -4 }, { -56139, 10, -4 }, { -64282, 10, -4 }, { -64225, 10, -4 }, { -78082, 10, -4 }, { -74833, 10, -4 } }, y { { -39233, 10, -4 }, { -1674, 10, -3 }, { -13687, 10, -4 }, { 7408, 10, -4 }, { 4762, 10, -4 }, { -5763, 10, -4 }, { 17662, 10, -4 }, { 13051, 10, -4 }, { 7425, 10, -4 }, { -331, 10, -4 }, { -96, 10, -4 }, { 4995, 10, -4 }, { -2761, 10, -4 }, { -2702, 10, -4 }, { -17257, 10, -4 }, { -5152, 10, -4 }, { -22504, 10, -4 }, { 1867, 10, -4 }, { -943, 10, -4 }, { 17307, 10, -4 }, { 13096, 10, -4 }, { 10286, 10, -4 }, { 2931, 10, -3 }, { -13382, 10, -4 }, { -9932, 10, -4 }, { -422, 10, -3 }, { 13984, 10, -4 }, { 27054, 10, -4 }, { 19995, 10, -4 }, { 22683, 10, -4 }, { 6122, 10, -4 }, { 14762, 10, -4 }, { 11375, 10, -4 }, { -25, 10, -2 }, { 7094, 10, -4 }, { -6732, 10, -4 }, { 1163, 10, -4 }, { 2518, 10, -4 }, { -2323, 10, -3 }, { -23677, 10, -4 }, { -23236, 10, -4 }, { -3801, 10, -4 }, { -1322, 10, -4 }, { -6308, 10, -4 }, { 18492, 10, -4 }, { 13479, 10, -4 }, { 38324, 10, -4 }, { 28482, 10, -4 }, { 30461, 10, -4 } }, z { { -1684, 10, -4 }, { -68, 10, -4 }, { -15, 10, -4 }, { -411, 10, -4 }, { -58, 10, -4 }, { 2162, 10, -4 }, { 10511, 10, -4 }, { -13886, 10, -4 }, { -11303, 10, -4 }, { 115, 10, -2 }, { 568, 10, -4 }, { -10991, 10, -4 }, { 11813, 10, -4 }, { 905, 10, -4 }, { -351, 10, -4 }, { -78, 10, -4 }, { -544, 10, -4 }, { 11835, 10, -4 }, { -11725, 10, -4 }, { 449, 10, -4 }, { 12096, 10, -4 }, { -11461, 10, -4 }, { 736, 10, -4 }, { -5261, 10, -4 }, { 12065, 10, -4 }, { 1617, 10, -4 }, { 20589, 10, -4 }, { 9152, 10, -4 }, { 10243, 10, -4 }, { -16273, 10, -4 }, { -2217, 10, -3 }, { -13599, 10, -4 }, { -20537, 10, -4 }, { 2039, 10, -3 }, { -1983, 10, -3 }, { 20872, 10, -4 }, { 10229, 10, -4 }, { -73, 10, -2 }, { -423, 10, -4 }, { 8267, 10, -4 }, { -9352, 10, -4 }, { 805, 10, -4 }, { 2097, 10, -3 }, { -21076, 10, -4 }, { 21433, 10, -4 }, { -20606, 10, -4 }, { -1405, 10, -4 }, { -6668, 10, -4 }, { 10524, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03859C7E00000001" }, { 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 { 635035, 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 { 30487, 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 { "105312 117 18413392059730303487", "10669705 176 18412823586601764479", "10674148 151 18187364334175917738", "10835480 77 18130221679429277208", "10906281 52 17677060143874202886", "11089746 13 18201996659727808520", "11475781 23 18131638876628619524", "11796584 16 18272093846826653462", "11963148 33 9223238420776833640", "12236239 1 18040996284812145698", "13782708 43 11747201481856624968", "14123256 34 9367340444924691181", "14251764 18 18040152946345215775", "14251764 30 10881398733801697557", "14849402 71 15358278090045251854", "14931854 50 17560517297129564689", "15021287 119 17095521850308795815", "15142383 8 16732972120724470222", "15183329 4 17846501413516089738", "15352257 5 12540688211327041304", "15439362 3 18268994177002152183", "15716309 27 10881397629963434253", "15728490 51 9367334934824223664", "16110190 28 17676210199188422709", "17780758 139 12685089272910967231", "18927931 339 8790893977808997571", "190975 80 11314320454970224326", "20281389 69 18409166640454001472", "20621476 66 18407762538251228989", "21054139 6 11671788165150378316", "21298829 104 18340488842957198913", "21315759 148 13695857096020016410", "21623969 137 14273448172220710216", "22864921 47 9943251368395157892", "23081809 10 18041555953458233446", "23522609 53 17459204022211133108", "24771293 8 17751918276012867964", "270888 7 18338797806910439457", "2748736 6 18411978044695097113", "2838139 119 18343579659808903325", "312425 54 14634867514364269569", "4015057 19 15338555058587440586", "406291 66 7997097147754321713", "5104073 3 16879067649765110296", "5385378 56 18264210219036521555", "59682541 52 16916791725740784830", "59755656 520 18411693292473912103", "6299153 45 18335983048068121594", "6327066 14 18410007698947450925", "6328613 192 18336829796623292852", "7226269 152 18202005434314501977", "7495541 125 11674874520428822326", "999808 66 11097855185784400417" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46722, 10, -2 }, { 2198, 10, -2 }, { 288, 10, -2 }, { 123, 10, -2 }, { 388, 10, -2 }, { 228, 10, -2 }, { 4, 10, -2 }, { -1743, 10, -2 }, { 43, 10, -2 }, { -425, 10, -2 }, { 6, 10, -2 }, { 36, 10, -2 }, { -38, 10, -2 }, { -57, 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 { 959013, 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 { 2733, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 246, 172, 256, 100, 179, 196, 27, 240, 104, 219, 178, 145, 182, 225, 160, 3, 103, 139, 177, 176, 186, 125, 265, 69, 218, 31, 253, 226, 257, 72, 131, 21, 166, 245, 233, 39, 190, 152, 110, 92, 201, 17, 175, 7, 121, 260, 238, 261, 74, 227, 28, 163, 150, 149, 258, 119, 167, 255, 53, 35, 105, 132, 235, 19, 75, 157, 50, 122, 183, 144, 86, 73, 222, 239, 4, 184, 59, 215, 223, 66, 63, 37, 181, 133, 142, 127, 180, 20, 146, 2, 266, 114, 112, 187, 129, 30, 154, 84, 141, 47, 25, 102, 173, 18, 10, 11, 64, 85, 185, 267, 251, 200, 42, 216, 56, 57, 230, 117, 241, 120, 22, 174, 49, 213, 264, 247, 29, 108, 128, 158, 99, 193, 107, 130, 220, 5, 6, 46, 248, 78, 243, 147, 259, 153, 79, 76, 254, 60, 126, 236, 111, 165, 68, 65, 113, 34, 16, 143, 221, 115, 134, 140, 188, 9, 169, 212, 249, 91, 82, 67, 40, 96, 95, 93, 197, 214, 44, 229, 138, 224, 234, 32, 136, 14, 41, 8, 89, 124, 242, 137, 51, 58, 38, 148, 168, 198, 87, 106, 232, 116, 161, 262, 156, 55, 151, 98, 71, 70, 231, 210, 194, 101, 211, 45, 228, 189, 54, 36, 263, 62, 97, 159, 209, 123, 252, 48, 162, 250, 12, 77, 204, 244, 171, 33, 61, 205, 26, 80, 13, 203, 191, 135, 217, 88, 199, 155, 170, 81, 23, 202, 207, 118, 90, 83, 208, 164, 195, 94, 109, 24, 192, 15, 237, 52, 206 } } } } }, 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 { "30", "1 -0.38", "10 -0.15", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.44", "15 0.44", "16 -0.14", "17 0.5", "18 -0.15", "19 -0.15", "2 -0.73", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.14", "3 -0.73", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.37", "4 0.14", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.14", "9 -0.15" } }, { 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 { 7, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 donor", "4 4 6 7 8 hydrophobe", "6 16 18 19 20 21 22 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 23, 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 3 } } }