PC-Compounds ::= { { id { id cid 194391 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 7, 17, 9, 12, 17, 6, 9, 12, 7, 22, 23, 11, 24, 9, 10, 25, 26, 14, 27, 28, 13, 29, 13, 30, 15, 16, 18, 31, 19, 32, 21, 20, 33, 20, 34, 35, 36, 37, 38 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 11, below 24, 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 }, conformers { { x { { 32578, 10, -4 }, { -1334, 10, -4 }, { 4114, 10, -4 }, { 52377, 10, -4 }, { 11941, 10, -4 }, { 24218, 10, -4 }, { 35302, 10, -4 }, { -12554, 10, -4 }, { -237, 10, -4 }, { -22637, 10, -4 }, { 36506, 10, -4 }, { 13115, 10, -4 }, { 26552, 10, -4 }, { -3517, 10, -3 }, { -45909, 10, -4 }, { -3572, 10, -3 }, { 42011, 10, -4 }, { -57494, 10, -4 }, { -47303, 10, -4 }, { -58191, 10, -4 }, { 37835, 10, -4 }, { 21937, 10, -4 }, { 27473, 10, -4 }, { 44682, 10, -4 }, { -16871, 10, -4 }, { -9817, 10, -4 }, { -25476, 10, -4 }, { -18013, 10, -4 }, { 46005, 10, -4 }, { 27822, 10, -4 }, { -45453, 10, -4 }, { -27286, 10, -4 }, { -6597, 10, -3 }, { -47844, 10, -4 }, { -67209, 10, -4 }, { 2834, 10, -3 }, { 36951, 10, -4 }, { 45411, 10, -4 } }, y { { -9985, 10, -4 }, { 15829, 10, -4 }, { 18341, 10, -4 }, { -15454, 10, -4 }, { 12497, 10, -4 }, { 12127, 10, -4 }, { 3865, 10, -4 }, { 8289, 10, -4 }, { 12469, 10, -4 }, { 1713, 10, -4 }, { 6882, 10, -4 }, { 14661, 10, -4 }, { 12321, 10, -4 }, { -2858, 10, -4 }, { 5836, 10, -4 }, { -1567, 10, -3 }, { -18589, 10, -4 }, { 1611, 10, -4 }, { -19895, 10, -4 }, { -11255, 10, -4 }, { -32738, 10, -4 }, { 8252, 10, -4 }, { 22555, 10, -4 }, { 6285, 10, -4 }, { 17188, 10, -4 }, { 1203, 10, -4 }, { 8605, 10, -4 }, { -6851, 10, -4 }, { 5278, 10, -4 }, { 14672, 10, -4 }, { 15881, 10, -4 }, { -22461, 10, -4 }, { 834, 10, -3 }, { -29911, 10, -4 }, { -14545, 10, -4 }, { -34792, 10, -4 }, { -34389, 10, -4 }, { -39558, 10, -4 } }, z { { 6178, 10, -4 }, { 21628, 10, -4 }, { -18801, 10, -4 }, { -4395, 10, -4 }, { 2631, 10, -4 }, { 10711, 10, -4 }, { 4335, 10, -4 }, { 216, 10, -3 }, { 9806, 10, -4 }, { 11467, 10, -4 }, { -10195, 10, -4 }, { -11261, 10, -4 }, { -17241, 10, -4 }, { 4407, 10, -4 }, { 3312, 10, -4 }, { -852, 10, -4 }, { 13, 10, -2 }, { -3208, 10, -4 }, { -7373, 10, -4 }, { -8551, 10, -4 }, { 3943, 10, -4 }, { 20708, 10, -4 }, { 11797, 10, -4 }, { 9491, 10, -4 }, { -256, 10, -3 }, { -5738, 10, -4 }, { 19536, 10, -4 }, { 16565, 10, -4 }, { -15201, 10, -4 }, { -27753, 10, -4 }, { 7421, 10, -4 }, { -1, 10, -4 }, { -4131, 10, -4 }, { -1154, 10, -3 }, { -1363, 10, -3 }, { -1064, 10, -4 }, { 14709, 10, -4 }, { -22, 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 "0002F75700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 497168, 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 { 25373, 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 { "10042902 136 17985282772323895822", "10447042 23 18130782373733401780", "10498660 4 13334730258598371711", "10670039 82 13046211745823277030", "116883 192 17749669601895773404", "11796584 16 18202009819481262399", "12363563 72 17345769602133180145", "12410352 35 18272369771703018495", "12596602 18 17418373588978202362", "12617007 42 17095525110489666636", "12633257 1 14548720812307852482", "12895836 83 12757450361632159818", "13533116 47 18342454863603238795", "13885169 86 12030632519855452090", "14251751 18 18341609291700469895", "14251764 30 17843411683317368878", "14251764 75 10086480444546329570", "14341114 328 10015867570115651981", "14429115 67 18272093747023988798", "14848178 5 18342171146347852199", "15183329 4 18187079530034842253", "15210252 30 13479136808771461086", "15342816 4 18059584610705315272", "1601671 61 12035443952082282895", "17349148 13 17704078412722007023", "17818456 19 18195812864742376161", "17857418 61 18343018874297583011", "18186145 218 15864071017991900185", "19438510 23 9078242524324472830", "19784866 240 18341055133434255779", "20369508 70 17917146203736928497", "20626108 58 18341046406245358977", "20645477 70 17604159215110366056", "20775530 9 17902802860110895522", "21250096 35 18202563986237067387", "21315764 119 18334002905495083951", "21728266 224 18131351882497607465", "22079108 93 11527939063009331413", "221357 26 17023177245688038989", "22620623 9 17605551038012513804", "23559900 14 18341045328013811673", "239999 70 17632019766401696008", "25222932 49 17558538355807199558", "2838139 119 10953754317393409194", "29717793 49 18113613500108927709", "3004659 81 18408602548155694226", "3009799 131 16008751312737980696", "3060560 45 16878216541369707992", "3472631 163 9078854973891647763", "376196 1 15939809910341447172", "392239 28 12463565162523684847", "427121 178 13183017428321898332", "439807 62 18339360894419560575", "4463277 69 18336549330826318102", "46194498 28 17313105284387207351", "463206 1 18341048605332606859", "465052 167 17275106141446789196", "5104073 3 17274828004013128787", "5207 123 18188208702105507550", "559249 180 18272369733786524691", "59682541 52 17894625955348631311", "633830 44 16805322223589511873", "7164475 11 18260830362815448676", "76465 3 18273215287496548593", "960060 61 18186525418586097734", "9841814 1 17346042284821349217", "9971528 1 18187361060218867333" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40371, 10, -2 }, { 1296, 10, -2 }, { 254, 10, -2 }, { 147, 10, -2 }, { 1086, 10, -2 }, { 197, 10, -2 }, { -8, 10, -2 }, { 808, 10, -2 }, { -25, 10, -1 }, { -264, 10, -2 }, { -8, 10, -2 }, { -49, 10, -2 }, { -84, 10, -2 }, { -129, 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 { 846443, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 225, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 211, 200, 111, 245, 161, 56, 110, 7, 215, 160, 186, 243, 241, 268, 260, 102, 206, 32, 96, 121, 99, 64, 18, 253, 184, 157, 224, 208, 254, 65, 205, 114, 236, 87, 10, 274, 27, 38, 59, 46, 193, 145, 170, 61, 26, 246, 251, 95, 8, 86, 31, 226, 60, 257, 134, 4, 185, 79, 203, 167, 270, 180, 84, 15, 105, 21, 172, 122, 192, 9, 144, 207, 152, 67, 85, 149, 44, 48, 177, 220, 127, 221, 47, 276, 204, 281, 198, 233, 271, 140, 101, 94, 159, 13, 166, 153, 63, 100, 227, 81, 103, 138, 197, 278, 11, 125, 93, 19, 188, 178, 5, 116, 107, 55, 117, 266, 14, 195, 6, 179, 223, 49, 66, 45, 272, 17, 189, 23, 104, 132, 2, 162, 163, 151, 106, 234, 280, 249, 58, 244, 90, 68, 228, 129, 108, 225, 155, 35, 218, 239, 74, 258, 126, 42, 75, 89, 20, 250, 22, 128, 119, 130, 91, 52, 252, 98, 232, 242, 16, 39, 77, 176, 118, 230, 43, 34, 199, 113, 209, 12, 36, 83, 231, 238, 80, 269, 191, 171, 219, 279, 76, 41, 71, 182, 216, 82, 255, 190, 92, 40, 148, 202, 196, 50, 137, 135, 139, 259, 88, 264, 174, 133, 217, 158, 123, 194, 277, 247, 214, 267, 72, 3, 261, 57, 136, 262, 78, 146, 201, 256, 265, 187, 181, 69, 120, 24, 30, 142, 156, 37, 240, 147, 115, 282, 237, 143, 141, 150, 173, 165, 210, 131, 183, 109, 175, 273, 164, 248, 112, 263, 54, 212, 70, 62, 97, 154, 283, 235, 213, 275, 229, 124, 222, 53, 51, 28, 168, 25, 169, 73, 29, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.43", "10 0.14", "11 -0.29", "12 0.62", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.66", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.06", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.42", "6 0.3", "7 0.42", "8 0.06", "9 0.57" } }, { 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 { 66, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 14 15 16 18 19 20 rings", "6 5 6 7 11 12 13 rings" } } }, count { heavy-atom 21, 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 1 } } }