PC-Compounds ::= { { id { id cid 20393 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 13, 13, 20, 42, 20, 6, 7, 9, 21, 8, 22, 23, 11, 24, 25, 10, 26, 27, 28, 29, 12, 30, 31, 32, 33, 34, 35, 36, 37, 14, 15, 16, 17, 20, 18, 38, 19, 39, 19, 40, 41 }, order { single, single, double, 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, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 21, 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, 39, 40, 41, 42 }, conformers { { x { { -6, 10, -3 }, { 10498, 10, -4 }, { 36472, 10, -4 }, { 1431, 10, -3 }, { -23872, 10, -4 }, { -37573, 10, -4 }, { -22175, 10, -4 }, { -49441, 10, -4 }, { -12674, 10, -4 }, { -62989, 10, -4 }, { -2308, 10, -3 }, { -74825, 10, -4 }, { 10742, 10, -4 }, { 23253, 10, -4 }, { 30347, 10, -4 }, { 27409, 10, -4 }, { 42063, 10, -4 }, { 39124, 10, -4 }, { 46451, 10, -4 }, { 26022, 10, -4 }, { -22992, 10, -4 }, { -37864, 10, -4 }, { -38762, 10, -4 }, { -29571, 10, -4 }, { -12418, 10, -4 }, { -48398, 10, -4 }, { -49419, 10, -4 }, { -12595, 10, -4 }, { -14363, 10, -4 }, { -63993, 10, -4 }, { -63368, 10, -4 }, { -32841, 10, -4 }, { -21738, 10, -4 }, { -15318, 10, -4 }, { -8422, 10, -3 }, { -74992, 10, -4 }, { -7435, 10, -3 }, { 21751, 10, -4 }, { 47927, 10, -4 }, { 42537, 10, -4 }, { 55555, 10, -4 }, { 33475, 10, -4 } }, y { { -5112, 10, -4 }, { -5333, 10, -4 }, { 25795, 10, -4 }, { 20759, 10, -4 }, { -2804, 10, -4 }, { -3332, 10, -4 }, { 919, 10, -3 }, { -4173, 10, -4 }, { -352, 10, -3 }, { -452, 10, -3 }, { 229, 10, -2 }, { -5094, 10, -4 }, { -5885, 10, -4 }, { -7517, 10, -4 }, { 3564, 10, -4 }, { -20381, 10, -4 }, { 1716, 10, -4 }, { -22227, 10, -4 }, { -11179, 10, -4 }, { 17156, 10, -4 }, { -11806, 10, -4 }, { -12133, 10, -4 }, { 5391, 10, -4 }, { 8602, 10, -4 }, { 842, 10, -3 }, { -13108, 10, -4 }, { 4478, 10, -4 }, { 5457, 10, -4 }, { -12195, 10, -4 }, { 4372, 10, -4 }, { -13227, 10, -4 }, { 24489, 10, -4 }, { 3071, 10, -3 }, { 24309, 10, -4 }, { -5344, 10, -4 }, { 3675, 10, -4 }, { -14055, 10, -4 }, { -2903, 10, -3 }, { 10111, 10, -4 }, { -32267, 10, -4 }, { -12622, 10, -4 }, { 34919, 10, -4 } }, z { { 2161, 10, -4 }, { 22616, 10, -4 }, { 2456, 10, -4 }, { 2814, 10, -4 }, { -2002, 10, -4 }, { 5083, 10, -4 }, { -11596, 10, -4 }, { -4572, 10, -4 }, { 8509, 10, -4 }, { 2552, 10, -4 }, { -5039, 10, -4 }, { -6983, 10, -4 }, { 10418, 10, -4 }, { 2591, 10, -4 }, { -1602, 10, -4 }, { -271, 10, -4 }, { -8944, 10, -4 }, { -7613, 10, -4 }, { -11949, 10, -4 }, { 1372, 10, -4 }, { -8249, 10, -4 }, { 11638, 10, -4 }, { 11621, 10, -4 }, { -19656, 10, -4 }, { -16561, 10, -4 }, { -10845, 10, -4 }, { -11288, 10, -4 }, { 14792, 10, -4 }, { 15013, 10, -4 }, { 889, 10, -3 }, { 9206, 10, -4 }, { -371, 10, -4 }, { -12599, 10, -4 }, { 2529, 10, -4 }, { -1375, 10, -4 }, { -13531, 10, -4 }, { -13251, 10, -4 }, { 307, 10, -3 }, { -12587, 10, -4 }, { -9962, 10, -4 }, { -17694, 10, -4 }, { 446, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00004FA900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 46853, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40656, 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 { "10366900 7 17822017480051398721", "10498660 4 16950558831393742285", "12236239 1 17418100901150910667", "12730499 353 18260274070002917739", "13533116 47 18202565107492790601", "13836976 161 17917715707826534278", "14170010 4 18342455959262842016", "14528608 73 18187079564494969471", "17844677 252 18341336613439325513", "20645477 70 18272938215193645270", "21279426 13 18335129853374330205", "221357 26 18409169883080632340", "22289505 5 18334293145666478932", "23559900 14 18186525436019278251", "2871803 45 18113054934995400917", "29717793 49 17989210334999696479", "3004659 81 17775569727663995103", "3060560 45 18412830187992898006", "42630746 31 18343017826673547120", "46194498 28 18412830174769899220", "465052 167 17847065497573207095", "5281201 14 18411421670230851332", "6327066 14 17903921402939343524" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 1375, 10, -2 }, { 216, 10, -2 }, { 119, 10, -2 }, { 2427, 10, -2 }, { 11, 10, -1 }, { -32, 10, -2 }, { -404, 10, -2 }, { 425, 10, -2 }, { -258, 10, -2 }, { 2, 10, -1 }, { -36, 10, -2 }, { -19, 10, -2 }, { 76, 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 { 784754, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2267, 10, -1 } } } } }, 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, 682, 428, 67, 714, 123, 374, 486, 287, 28, 444, 177, 110, 236, 401, 268, 260, 506, 267, 45, 631, 39, 186, 327, 6, 452, 731, 668, 308, 245, 484, 5, 366, 134, 74, 720, 175, 560, 8, 15, 470, 347, 208, 367, 100, 158, 125, 140, 73, 168, 543, 316, 703, 71, 229, 466, 197, 710, 754, 647, 666, 241, 3, 68, 150, 143, 38, 494, 756, 180, 259, 36, 278, 64, 12, 148, 554, 675, 7, 35, 293, 510, 282, 509, 61, 153, 190, 2, 106, 66, 325, 146, 98, 693, 145, 207, 43, 32, 256, 19, 418, 192, 75, 157, 18, 4, 156, 313, 30, 55, 239, 627, 128, 69, 252, 426, 13, 381, 182, 167, 425, 163, 85, 40, 14, 201, 122, 185, 341, 42, 228, 183, 275, 137, 222, 142, 160 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "13 0.63", "14 0.09", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.63", "3 -0.65", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.5", "9 0.28" } }, { 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 { 9, 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 { "8", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 20 anion", "5 5 6 7 8 10 hydrophobe", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 20, 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 } } }