PC-Compound ::= { id { id cid 65091 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 8, 9, 12, 14, 15, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 27, 27 }, aid2 { 6, 7, 9, 10, 7, 11, 12, 13, 11, 14, 15, 16, 21, 23, 20, 36, 24, 26, 39, 42, 43, 44, 23, 25, 26, 26, 28, 28, 40, 41, 21, 22, 29, 24, 30, 23, 31, 32, 33, 34, 35, 27, 37, 28, 38 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 20, above 5, top 22, bottom 21, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 4, top 20, bottom 24, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 4, top 17, bottom 22, below 33, parity clockwise, 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, 43, 44 }, conformers { { x { { 14263, 10, -4 }, { 4077, 10, -3 }, { 45507, 10, -4 }, { -12089, 10, -4 }, { -3713, 10, -4 }, { 8455, 10, -4 }, { 26557, 10, -4 }, { -5149, 10, -3 }, { 3022, 10, -4 }, { 17891, 10, -4 }, { 36639, 10, -4 }, { 47132, 10, -4 }, { 49634, 10, -4 }, { 34549, 10, -4 }, { 53652, 10, -4 }, { 53941, 10, -4 }, { -33773, 10, -4 }, { -5674, 10, -3 }, { -62051, 10, -4 }, { -4812, 10, -4 }, { -395, 10, -4 }, { -19372, 10, -4 }, { -23726, 10, -4 }, { 4684, 10, -4 }, { -29753, 10, -4 }, { -47594, 10, -4 }, { -3839, 10, -3 }, { -52798, 10, -4 }, { 1143, 10, -4 }, { 7065, 10, -4 }, { -25475, 10, -4 }, { -20209, 10, -4 }, { -2736, 10, -3 }, { -2816, 10, -4 }, { 13395, 10, -4 }, { -7162, 10, -4 }, { -19225, 10, -4 }, { -35335, 10, -4 }, { -5044, 10, -4 }, { -7199, 10, -3 }, { -59307, 10, -4 }, { 51265, 10, -4 }, { 37343, 10, -4 }, { 6042, 10, -3 } }, y { { 2297, 10, -3 }, { 12813, 10, -4 }, { -13693, 10, -4 }, { -10469, 10, -4 }, { -36888, 10, -4 }, { 8296, 10, -4 }, { 20122, 10, -4 }, { -20066, 10, -4 }, { 29509, 10, -4 }, { 31379, 10, -4 }, { -156, 10, -3 }, { 20599, 10, -4 }, { 12146, 10, -4 }, { -25273, 10, -4 }, { -19101, 10, -4 }, { -1005, 10, -3 }, { -537, 10, -3 }, { 1962, 10, -4 }, { 24546, 10, -4 }, { -23689, 10, -4 }, { -13541, 10, -4 }, { -20264, 10, -4 }, { -15584, 10, -4 }, { -553, 10, -4 }, { 7837, 10, -4 }, { -8417, 10, -4 }, { 17957, 10, -4 }, { 1438, 10, -3 }, { -23304, 10, -4 }, { -17635, 10, -4 }, { -28646, 10, -4 }, { -12177, 10, -4 }, { -24084, 10, -4 }, { 4248, 10, -4 }, { -263, 10, -3 }, { -43007, 10, -4 }, { 10092, 10, -4 }, { 28301, 10, -4 }, { 33346, 10, -4 }, { 22567, 10, -4 }, { 34279, 10, -4 }, { 29381, 10, -4 }, { -33506, 10, -4 }, { -26089, 10, -4 } }, z { { 1566, 10, -4 }, { -6232, 10, -4 }, { 5823, 10, -4 }, { 8683, 10, -4 }, { -4321, 10, -4 }, { 5137, 10, -4 }, { -8522, 10, -4 }, { 3133, 10, -4 }, { -8056, 10, -4 }, { 13459, 10, -4 }, { -122, 10, -4 }, { 6425, 10, -4 }, { -18319, 10, -4 }, { 8484, 10, -4 }, { -7046, 10, -4 }, { 17684, 10, -4 }, { 1522, 10, -4 }, { 1593, 10, -4 }, { -6, 10, -4 }, { -9603, 10, -4 }, { 85, 10, -3 }, { -11759, 10, -4 }, { 2031, 10, -4 }, { -5275, 10, -4 }, { 383, 10, -4 }, { 2137, 10, -4 }, { -168, 10, -4 }, { 52, 10, -3 }, { -18772, 10, -4 }, { 7744, 10, -4 }, { -15265, 10, -4 }, { -19121, 10, -4 }, { 7927, 10, -4 }, { -11602, 10, -4 }, { -1156, 10, -3 }, { -11045, 10, -4 }, { 33, 10, -4 }, { -101, 10, -3 }, { -4, 10, -1 }, { 427, 10, -4 }, { -84, 10, -3 }, { 5009, 10, -4 }, { 13027, 10, -4 }, { -5791, 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 "0000FE4300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -71367, 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 { 8131, 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 { "11578080 2 17630870798188564632", "11756154 67 17615686233693761058", "12107183 9 18262795142748670458", "12403260 363 18339640148559828511", "12422481 6 18113900399402532149", "12788726 201 17988937643105155568", "13073987 5 18335701692896619418", "13583140 156 18191319375172322715", "13785724 45 18049442535447724586", "14117953 113 18270963419649429558", "14466204 15 18339921515687414769", "14790565 3 18411140220944803501", "15183329 4 18409171004172695397", "15196674 1 18409731768172333805", "1601671 61 18339638936714523219", "17349148 13 17346610685045758786", "17818456 19 18343023268017569320", "1813 80 17022896874354438548", "19591789 44 18410008814742304885", "21033648 29 18201431540858653505", "21279426 13 18411140199338364869", "21421861 104 18114446913128015456", "21703447 108 17339267235841493194", "23559900 14 18270115695910172171", "2838139 119 18339353073009268893", "3004659 81 18261397724422066316", "338550 245 18408039632730530412", "34934 24 18340768264706673532", "350125 39 18340209682713880203", "3680242 22 18265903458031082681", "5104073 3 18408325501395488553", "6138700 20 18339084761637997230", "8509985 295 18411419505577987468" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49653, 10, -2 }, { 1357, 10, -2 }, { 38, 10, -1 }, { 109, 10, -2 }, { 282, 10, -2 }, { 4, 10, -2 }, { 5, 10, -2 }, { 234, 10, -2 }, { -124, 10, -2 }, { -63, 10, -2 }, { 16, 10, -2 }, { -138, 10, -2 }, { 0, 10, 0 }, { -73, 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 { 982917, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2965, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 337, 327, 497, 364, 76, 135, 55, 144, 593, 218, 496, 540, 543, 183, 635, 408, 598, 193, 210, 68, 526, 595, 205, 385, 121, 44, 74, 34, 155, 601, 225, 252, 558, 10, 61, 554, 247, 308, 96, 642, 145, 164, 594, 407, 12, 345, 443, 507, 412, 535, 109, 527, 26, 234, 330, 190, 585, 438, 332, 108, 241, 58, 365, 226, 101, 154, 179, 344, 31, 81, 274, 336, 328, 425, 163, 175, 2, 442, 60, 486, 471, 13, 261, 115, 523, 557, 166, 268, 531, 65, 381, 281, 290, 529, 339, 14, 444, 182, 233, 492, 653, 380, 272, 37, 251, 5, 284, 431, 414, 27, 278, 348, 232, 150, 83, 139, 583, 131, 149, 38, 64, 239, 85, 270, 15, 148, 46, 158, 602, 273, 123, 113, 429, 199, 428, 80, 646, 119, 36, 93, 213, 409, 539, 509, 447, 25, 141, 264, 138, 517, 257, 70, 88, 215, 494, 334, 255, 160, 126, 165, 4, 628, 100, 201, 124, 49, 51, 280, 177, 181, 72, 3, 87, 136, 9, 424, 248, 6, 8, 157, 237, 483, 343, 243, 178, 388, 24, 17, 216, 288, 562, 18, 63, 110, 289, 262, 297, 655, 245, 116, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "36", "1 1.51", "10 -0.7", "11 -0.54", "12 -0.77", "13 -0.7", "14 -0.77", "15 -0.77", "16 -0.7", "17 -0.47", "18 -0.66", "19 -0.85", "2 1.51", "20 0.28", "21 0.28", "23 0.58", "24 0.28", "25 -0.04", "26 0.84", "27 -0.14", "28 0.49", "3 1.51", "36 0.4", "37 0.15", "38 0.15", "39 0.5", "4 -0.56", "40 0.4", "41 0.4", "42 0.5", "43 0.5", "44 0.5", "5 -0.68", "6 -0.55", "7 -0.54", "8 -0.57", "9 -0.77" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "16", "1 10 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 18 donor", "1 19 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 8 acceptor", "1 9 acceptor", "4 3 14 15 16 anion", "5 4 20 21 22 23 rings", "6 17 18 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }