PC-Compounds ::= { { id { id cid 71768271 }, 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 }, element { n, 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, 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, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 9, 12, 29, 9, 11, 17, 20, 40, 17, 21, 22, 25, 7, 13, 14, 27, 10, 15, 9, 10, 16, 28, 12, 17, 19, 31, 32, 33, 34, 35, 36, 18, 30, 18, 37, 38, 21, 39, 22, 41, 42, 43, 23, 24, 44, 26, 45, 26, 46, 47 }, order { single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 1758, 10, -3 }, { 5556, 10, -4 }, { -24404, 10, -4 }, { -22813, 10, -4 }, { -49657, 10, -4 }, { 43623, 10, -4 }, { 42688, 10, -4 }, { 29955, 10, -4 }, { 17683, 10, -4 }, { 30822, 10, -4 }, { -278, 10, -3 }, { 4517, 10, -4 }, { 33741, 10, -4 }, { 41727, 10, -4 }, { 53689, 10, -4 }, { 40955, 10, -4 }, { -16684, 10, -4 }, { 52821, 10, -4 }, { -1377, 10, -4 }, { -38697, 10, -4 }, { -15219, 10, -4 }, { -44066, 10, -4 }, { -4307, 10, -3 }, { -48142, 10, -4 }, { -54477, 10, -4 }, { -53971, 10, -4 }, { 53687, 10, -4 }, { 22248, 10, -4 }, { 25618, 10, -4 }, { 63007, 10, -4 }, { 35097, 10, -4 }, { 3535, 10, -3 }, { 23321, 10, -4 }, { 48826, 10, -4 }, { 43423, 10, -4 }, { 31623, 10, -4 }, { 40578, 10, -4 }, { 61378, 10, -4 }, { 428, 10, -3 }, { -19387, 10, -4 }, { -41997, 10, -4 }, { -42993, 10, -4 }, { -20869, 10, -4 }, { -38506, 10, -4 }, { -47554, 10, -4 }, { -58919, 10, -4 }, { -5799, 10, -3 } }, y { { -25444, 10, -4 }, { -6813, 10, -4 }, { -6486, 10, -4 }, { -30145, 10, -4 }, { 10292, 10, -4 }, { 29999, 10, -4 }, { 15862, 10, -4 }, { -4494, 10, -4 }, { -1188, 10, -3 }, { 8726, 10, -4 }, { -17582, 10, -4 }, { -29383, 10, -4 }, { 39278, 10, -4 }, { 31315, 10, -4 }, { 9777, 10, -4 }, { -10579, 10, -4 }, { -18199, 10, -4 }, { -3443, 10, -4 }, { -41796, 10, -4 }, { -6454, 10, -4 }, { -41344, 10, -4 }, { 7472, 10, -4 }, { 16545, 10, -4 }, { 29336, 10, -4 }, { 22825, 10, -4 }, { 32616, 10, -4 }, { 33807, 10, -4 }, { 13453, 10, -4 }, { -31574, 10, -4 }, { 15191, 10, -4 }, { 38622, 10, -4 }, { 497, 10, -2 }, { 3675, 10, -3 }, { 24927, 10, -4 }, { 41654, 10, -4 }, { 28474, 10, -4 }, { -20817, 10, -4 }, { -8168, 10, -4 }, { -50978, 10, -4 }, { 2211, 10, -4 }, { -10358, 10, -4 }, { -12973, 10, -4 }, { -50496, 10, -4 }, { 13885, 10, -4 }, { 36735, 10, -4 }, { 24877, 10, -4 }, { 42524, 10, -4 } }, z { { 522, 10, -4 }, { -1059, 10, -4 }, { 818, 10, -4 }, { 3745, 10, -4 }, { -12063, 10, -4 }, { 4396, 10, -4 }, { -264, 10, -4 }, { -2945, 10, -4 }, { -1205, 10, -4 }, { 1417, 10, -4 }, { 85, 10, -3 }, { 1872, 10, -4 }, { -2921, 10, -4 }, { 19626, 10, -4 }, { -631, 10, -3 }, { -8991, 10, -4 }, { 1832, 10, -4 }, { -10676, 10, -4 }, { 3829, 10, -4 }, { 1741, 10, -4 }, { 467, 10, -3 }, { -82, 10, -4 }, { 10343, 10, -4 }, { 8342, 10, -4 }, { -13638, 10, -4 }, { -3848, 10, -4 }, { 2176, 10, -4 }, { 6157, 10, -4 }, { 903, 10, -4 }, { -7706, 10, -4 }, { -13774, 10, -4 }, { 44, 10, -4 }, { -684, 10, -4 }, { 24996, 10, -4 }, { 22824, 10, -4 }, { 22761, 10, -4 }, { -12625, 10, -4 }, { -15412, 10, -4 }, { 4625, 10, -4 }, { -642, 10, -4 }, { 11449, 10, -4 }, { -5968, 10, -4 }, { 6197, 10, -4 }, { 19818, 10, -4 }, { 16267, 10, -4 }, { -23322, 10, -4 }, { -563, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "044718CF00000001" }, { 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 { 655159, 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 { 5086, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10937287 8 18410007737053919979", "11963148 33 8181769479913897913", "12107183 9 18262220184963521154", "12422481 6 17095525045922576871", "12769317 202 18341327786601011457", "12925494 130 18336830771976871881", "133061 13 17267198638346020944", "13590594 115 17041487116219883171", "13878862 14 17898832579388207341", "13944108 23 17905050248518102212", "13965767 371 17967803925696336118", "14223995 32 18411692176215146192", "14251764 38 18268432515195580124", "14251764 75 18269280067415810969", "14790565 3 18409453552944068573", "14848178 96 18412542089680614777", "1768 210 18269818943861494405", "17868525 174 18409727344994153826", "20715895 44 18411975850040753184", "21033648 144 17986118624108303722", "21033648 29 18408884065971347056", "21065198 57 18267309918683220254", "21279426 13 18341906156025238686", "21388113 180 18409167718581067557", "22122407 14 17763476015589190201", "22864921 10 17615689978705101588", "23559900 14 18201166533461794758", "23845131 108 18188213100859452739", "24893989 43 11462426810274053169", "2838139 119 18412821382761048743", "3552219 110 17773048647546750171", "376196 1 18412262843771253750", "4144715 1 18191874638057469530", "437795 96 17696739326836126992", "4487111 67 17328869205971114076", "5104073 3 17968663713940959171", "5283173 99 18340490087906189114", "550186 83 17530954787849332132", "59124914 9 18337395933194196794", "613672 6 9583233869332753409", "6371009 1 18268420240158066312", "6371380 46 18411138014017643046", "7970288 3 10125081514605430685", "9981440 41 18335137614005395611", "9982175 69 17767368612589061873" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51016, 10, -2 }, { 1396, 10, -2 }, { 594, 10, -2 }, { 109, 10, -2 }, { 539, 10, -2 }, { 148, 10, -2 }, { 12, 10, -2 }, { -1681, 10, -2 }, { -244, 10, -2 }, { 148, 10, -2 }, { 136, 10, -2 }, { -11, 10, -2 }, { -79, 10, -2 }, { 193, 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 { 1120635, 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 { 2718, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 126, 49, 16, 17, 71, 57, 138, 27, 140, 10, 150, 82, 149, 160, 168, 136, 105, 44, 76, 164, 61, 117, 142, 155, 131, 30, 110, 135, 145, 88, 15, 42, 34, 156, 166, 96, 75, 127, 94, 62, 32, 115, 89, 67, 54, 121, 92, 154, 46, 107, 68, 147, 18, 58, 130, 50, 100, 143, 120, 128, 48, 66, 161, 60, 97, 39, 78, 157, 129, 55, 77, 141, 108, 114, 148, 79, 98, 74, 56, 69, 119, 158, 80, 139, 85, 132, 25, 153, 19, 59, 12, 104, 167, 72, 13, 116, 111, 41, 133, 81, 90, 73, 47, 124, 112, 101, 95, 91, 33, 123, 29, 102, 169, 93, 134, 137, 103, 122, 170, 2, 151, 22, 20, 43, 38, 146, 23, 65, 14, 163, 5, 31, 118, 40, 7, 144, 106, 125, 9, 3, 109, 11, 87, 83, 53, 6, 84, 64, 165, 8, 162, 45, 21, 28, 4, 70, 26, 63, 152, 113, 51, 37, 36, 86, 52, 35, 99, 159, 24 } } } } }, 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 { "36", "1 0.03", "10 -0.15", "11 0.23", "12 -0.15", "15 -0.15", "16 -0.15", "17 0.41", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.51", "21 0.16", "22 0.17", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "28 0.15", "29 0.27", "3 -0.87", "30 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "6 0.14", "7 -0.14", "8 0.05", "9 0.13" } }, { 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 { 5, 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 { "10", "1 1 donor", "1 3 donor", "1 5 acceptor", "3 1 2 9 cation", "3 3 4 17 cation", "3 6 13 14 hydrophobe", "5 1 2 9 11 12 rings", "6 4 11 12 17 19 21 rings", "6 5 22 23 24 25 26 rings", "6 7 8 10 15 16 18 rings" } } }, count { heavy-atom 26, 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 5 } } }