PC-Compounds ::= { { id { id cid 56639558 }, 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, 50, 51, 52, 53 }, element { s, o, o, n, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 20, 23, 15, 24, 7, 9, 12, 11, 15, 42, 19, 24, 49, 8, 11, 29, 10, 30, 31, 10, 32, 33, 34, 35, 36, 37, 13, 38, 39, 14, 40, 41, 43, 44, 45, 16, 17, 18, 19, 46, 21, 47, 20, 21, 48, 23, 24, 25, 26, 27, 50, 28, 51, 28, 52, 53 }, order { single, single, double, 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, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 11, bottom 8, below 29, parity counterclockwise, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 41599, 10, -4 }, { -174, 10, -2 }, { 53163, 10, -4 }, { -59803, 10, -4 }, { -24847, 10, -4 }, { 32407, 10, -4 }, { -45248, 10, -4 }, { -43835, 10, -4 }, { -64407, 10, -4 }, { -56389, 10, -4 }, { -38954, 10, -4 }, { -63686, 10, -4 }, { -78367, 10, -4 }, { -82732, 10, -4 }, { -14853, 10, -4 }, { -1119, 10, -4 }, { 9339, 10, -4 }, { 1625, 10, -4 }, { 22705, 10, -4 }, { 25416, 10, -4 }, { 14801, 10, -4 }, { 51396, 10, -4 }, { 50284, 10, -4 }, { 45798, 10, -4 }, { 58634, 10, -4 }, { 56391, 10, -4 }, { 64601, 10, -4 }, { 63481, 10, -4 }, { -40417, 10, -4 }, { -43313, 10, -4 }, { -348, 10, -2 }, { -62099, 10, -4 }, { -75146, 10, -4 }, { -53973, 10, -4 }, { -62015, 10, -4 }, { -43615, 10, -4 }, { -40116, 10, -4 }, { -57841, 10, -4 }, { -61735, 10, -4 }, { -84828, 10, -4 }, { -80008, 10, -4 }, { -22334, 10, -4 }, { -76826, 10, -4 }, { -81573, 10, -4 }, { -93265, 10, -4 }, { 7151, 10, -4 }, { -6137, 10, -4 }, { 1666, 10, -3 }, { 28831, 10, -4 }, { 59654, 10, -4 }, { 557, 10, -2 }, { 70137, 10, -4 }, { 68141, 10, -4 } }, y { { 11337, 10, -4 }, { -15855, 10, -4 }, { -26748, 10, -4 }, { 4029, 10, -4 }, { 501, 10, -4 }, { -17567, 10, -4 }, { 5776, 10, -4 }, { 20823, 10, -4 }, { 15358, 10, -4 }, { 2705, 10, -3 }, { -2349, 10, -4 }, { -8699, 10, -4 }, { -11669, 10, -4 }, { -24808, 10, -4 }, { -6524, 10, -4 }, { -2293, 10, -4 }, { -114, 10, -2 }, { 10851, 10, -4 }, { -7446, 10, -4 }, { 5717, 10, -4 }, { 14804, 10, -4 }, { -4787, 10, -4 }, { 807, 10, -3 }, { -16898, 10, -4 }, { -6803, 10, -4 }, { 18813, 10, -4 }, { 3952, 10, -4 }, { 16765, 10, -4 }, { 3313, 10, -4 }, { 23317, 10, -4 }, { 24769, 10, -4 }, { 14021, 10, -4 }, { 17191, 10, -4 }, { 34297, 10, -4 }, { 32301, 10, -4 }, { -18, 10, -4 }, { -13098, 10, -4 }, { -16902, 10, -4 }, { -8898, 10, -4 }, { -3722, 10, -4 }, { -12158, 10, -4 }, { 7737, 10, -4 }, { -33172, 10, -4 }, { -24522, 10, -4 }, { -2677, 10, -3 }, { -21708, 10, -4 }, { 18379, 10, -4 }, { 25074, 10, -4 }, { -27056, 10, -4 }, { -16744, 10, -4 }, { 28925, 10, -4 }, { 2315, 10, -4 }, { 25167, 10, -4 } }, z { { -16227, 10, -4 }, { 3064, 10, -4 }, { -3062, 10, -4 }, { 2011, 10, -4 }, { -1159, 10, -3 }, { -564, 10, -3 }, { 988, 10, -4 }, { -1404, 10, -4 }, { 10077, 10, -4 }, { 4604, 10, -4 }, { -10257, 10, -4 }, { 7969, 10, -4 }, { 5021, 10, -4 }, { 11316, 10, -4 }, { -4757, 10, -4 }, { -6975, 10, -4 }, { -5511, 10, -4 }, { -1053, 10, -3 }, { -7311, 10, -4 }, { -11308, 10, -4 }, { -12805, 10, -4 }, { 4186, 10, -4 }, { -1145, 10, -4 }, { -2211, 10, -4 }, { 16052, 10, -4 }, { 5495, 10, -4 }, { 22615, 10, -4 }, { 17334, 10, -4 }, { 10556, 10, -4 }, { -12073, 10, -4 }, { 3375, 10, -4 }, { 20726, 10, -4 }, { 9051, 10, -4 }, { 12445, 10, -4 }, { -3206, 10, -4 }, { -19901, 10, -4 }, { -8549, 10, -4 }, { 3652, 10, -4 }, { 18769, 10, -4 }, { 8915, 10, -4 }, { -5813, 10, -4 }, { -1824, 10, -3 }, { 7444, 10, -4 }, { 22198, 10, -4 }, { 9075, 10, -4 }, { -2755, 10, -4 }, { -11525, 10, -4 }, { -15891, 10, -4 }, { -6531, 10, -4 }, { 20346, 10, -4 }, { 1539, 10, -4 }, { 31813, 10, -4 }, { 22396, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0360404600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 808434, 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 { 5076, 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 { "10 15 18342457071084566513", "10533779 47 17917715657015309746", "10693767 8 8430327844305772384", "11408170 132 10375602473219759939", "11456790 92 18200863008016985762", "12596602 18 18341051831015829779", "13073987 5 18412829066842383669", "13533116 47 18270681970442411870", "13692114 37 17749108932491443923", "13782708 43 15936410044003702413", "14251764 18 18041001764578388493", "14347332 77 7925643214930479678", "14461889 52 18411140263868629259", "14528608 73 10807929362581033548", "14849402 71 18337677536894111829", "15064981 113 12974146533536759043", "15183329 4 17095528396097417411", "15276724 80 13038644920413532683", "15352257 5 13407084686384958225", "15475509 35 15574702592024929064", "1577012 14 18114476603973467925", "15840311 113 18129943369242304269", "1768 4 17060336378919209225", "190975 80 18040713696826884704", "1979834 28 18411699877302095302", "2026 5 15141225603734064161", "20281389 69 18060419097339340185", "20511986 3 18201425948552231645", "20567600 234 18343018917357967480", "20567600 247 13045937980782302568", "21033648 29 17702651289789947106", "21130935 74 18410859819963767691", "21136928 126 14885401855723544048", "21315759 40 17603589668603954485", "21424621 283 14979693074234158959", "21521239 73 7925905989514452180", "21792934 111 18335415708621512197", "22149856 69 18270135543191021393", "2303208 19 14345793850799860828", "23081809 10 16515695420404545637", "23569943 247 17680987388191175770", "29717793 49 11025795401207273134", "3383291 50 18040439923529124115", "34797466 226 16917075472739422444", "3663271 9 18411984641917552571", "3680242 22 17676199144485817498", "397830 11 18342457041188515951", "4093350 32 17632859703439118382", "4197921 191 18041008383524126293", "465052 167 13623531221703918130", "504579 68 9079123262733067287", "5104073 3 18410853231166891843", "5109719 28 17845941834832609673", "59682541 52 8142091978879264800", "9996256 80 18334019397910868679" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55339, 10, -2 }, { 2363, 10, -2 }, { 247, 10, -2 }, { 156, 10, -2 }, { 2697, 10, -2 }, { 7, 10, -2 }, { 44, 10, -2 }, { 244, 10, -2 }, { 1335, 10, -2 }, { 163, 10, -2 }, { 33, 10, -2 }, { -229, 10, -2 }, { -31, 10, -2 }, { 97, 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 { 1175545, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3087, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 158, 57, 41, 141, 52, 150, 11, 143, 55, 176, 40, 50, 60, 157, 127, 10, 99, 151, 62, 136, 195, 174, 97, 45, 27, 21, 113, 166, 77, 109, 25, 23, 6, 110, 108, 156, 145, 161, 79, 118, 80, 84, 95, 148, 93, 155, 114, 30, 7, 140, 61, 185, 139, 147, 103, 196, 72, 128, 191, 123, 22, 111, 4, 131, 160, 106, 163, 16, 14, 172, 199, 49, 48, 90, 132, 82, 135, 29, 126, 20, 15, 175, 24, 37, 153, 162, 180, 112, 66, 146, 13, 44, 2, 63, 94, 100, 107, 121, 65, 173, 159, 38, 98, 58, 73, 19, 192, 85, 96, 165, 17, 28, 53, 56, 164, 142, 59, 31, 18, 104, 9, 81, 168, 47, 34, 71, 130, 120, 134, 119, 188, 138, 87, 69, 86, 187, 137, 67, 154, 91, 78, 75, 102, 88, 194, 70, 74, 12, 83, 46, 5, 129, 117, 149, 115, 32, 190, 54, 76, 39, 197, 183, 167, 170, 133, 169, 51, 182, 33, 193, 64, 42, 105, 171, 92, 26, 43, 144, 178, 101, 189, 1, 186, 8, 198, 122, 89, 124, 35, 116, 179, 152, 181, 177, 125, 184, 68, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "11 0.3", "12 0.27", "15 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.57", "20 0.1", "21 -0.15", "22 0.09", "23 0.1", "24 0.54", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "4 -0.81", "42 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.55", "7 0.27", "9 0.27" } }, { 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 { 74, 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 { "10", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "5 4 7 8 9 10 rings", "6 16 17 18 19 20 21 rings", "6 22 23 25 26 27 28 rings", "7 1 6 19 20 22 23 24 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }