PC-Compounds ::= { { id { id cid 53383102 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 10, 13, 27, 34, 7, 9, 13, 10, 11, 40, 15, 16, 8, 10, 35, 17, 18, 15, 19, 12, 36, 37, 14, 38, 39, 16, 20, 41, 42, 21, 22, 23, 43, 24, 44, 25, 45, 28, 46, 47, 26, 48, 29, 30, 27, 49, 27, 50, 26, 51, 52, 53, 54, 55, 31, 56, 32, 57, 33, 58, 33, 59, 60, 61, 62, 63 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 10, below 35, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -9091, 10, -4 }, { 8682, 10, -4 }, { -25304, 10, -4 }, { 6854, 10, -4 }, { -25861, 10, -4 }, { 34896, 10, -4 }, { -7644, 10, -4 }, { -12338, 10, -4 }, { 13703, 10, -4 }, { -13962, 10, -4 }, { -3407, 10, -3 }, { -44355, 10, -4 }, { 13747, 10, -4 }, { -53665, 10, -4 }, { 27585, 10, -4 }, { 28815, 10, -4 }, { -7388, 10, -4 }, { -21642, 10, -4 }, { 7055, 10, -4 }, { -63737, 10, -4 }, { 34612, 10, -4 }, { 36971, 10, -4 }, { -11741, 10, -4 }, { -25994, 10, -4 }, { 14154, 10, -4 }, { 27937, 10, -4 }, { -21045, 10, -4 }, { -73229, 10, -4 }, { 36564, 10, -4 }, { 45048, 10, -4 }, { 44235, 10, -4 }, { 5272, 10, -3 }, { 52313, 10, -4 }, { -34826, 10, -4 }, { -10908, 10, -4 }, { -39005, 10, -4 }, { -27636, 10, -4 }, { -50221, 10, -4 }, { -39241, 10, -4 }, { -29144, 10, -4 }, { -47929, 10, -4 }, { -59012, 10, -4 }, { -199, 10, -4 }, { -25789, 10, -4 }, { -3692, 10, -4 }, { -69561, 10, -4 }, { -58435, 10, -4 }, { 45407, 10, -4 }, { -7863, 10, -4 }, { -33225, 10, -4 }, { 8891, 10, -4 }, { 33482, 10, -4 }, { -67744, 10, -4 }, { -7892, 10, -3 }, { -80343, 10, -4 }, { 3035, 10, -3 }, { 45431, 10, -4 }, { 43925, 10, -4 }, { 59004, 10, -4 }, { 58286, 10, -4 }, { -44237, 10, -4 }, { -3069, 10, -3 }, { -37091, 10, -4 } }, y { { -13103, 10, -4 }, { 11199, 10, -4 }, { 43183, 10, -4 }, { -10104, 10, -4 }, { -21564, 10, -4 }, { -11506, 10, -4 }, { -9406, 10, -4 }, { 4637, 10, -4 }, { -2207, 10, -3 }, { -1488, 10, -3 }, { -27328, 10, -4 }, { -17354, 10, -4 }, { 839, 10, -4 }, { -12637, 10, -4 }, { -22494, 10, -4 }, { -494, 10, -4 }, { 11411, 10, -4 }, { 10818, 10, -4 }, { -33427, 10, -4 }, { -2346, 10, -4 }, { -34209, 10, -4 }, { 11055, 10, -4 }, { 24367, 10, -4 }, { 23772, 10, -4 }, { -45035, 10, -4 }, { -45436, 10, -4 }, { 30547, 10, -4 }, { 212, 10, -3 }, { 23026, 10, -4 }, { 9962, 10, -4 }, { 33905, 10, -4 }, { 20839, 10, -4 }, { 32811, 10, -4 }, { 489, 10, -2 }, { -15255, 10, -4 }, { -36139, 10, -4 }, { -30648, 10, -4 }, { -22067, 10, -4 }, { -8717, 10, -4 }, { -22439, 10, -4 }, { -8138, 10, -4 }, { -21255, 10, -4 }, { 6699, 10, -4 }, { 6096, 10, -4 }, { -33862, 10, -4 }, { -6618, 10, -4 }, { 6398, 10, -4 }, { -3461, 10, -3 }, { 29587, 10, -4 }, { 27982, 10, -4 }, { -53772, 10, -4 }, { -54453, 10, -4 }, { 6742, 10, -4 }, { -6354, 10, -4 }, { 9474, 10, -4 }, { 24, 10, -1 }, { 703, 10, -4 }, { 43223, 10, -4 }, { 19991, 10, -4 }, { 4128, 10, -3 }, { 43295, 10, -4 }, { 50039, 10, -4 }, { 5896, 10, -3 } }, z { { 18514, 10, -4 }, { 5365, 10, -4 }, { -1669, 10, -3 }, { -3942, 10, -4 }, { 4849, 10, -4 }, { -109, 10, -3 }, { -5377, 10, -4 }, { -8384, 10, -4 }, { -7408, 10, -4 }, { 7367, 10, -4 }, { 15253, 10, -4 }, { 20445, 10, -4 }, { 1223, 10, -4 }, { 9274, 10, -4 }, { -5705, 10, -4 }, { 1958, 10, -4 }, { -19528, 10, -4 }, { -3, 10, -3 }, { -1231, 10, -3 }, { 14401, 10, -4 }, { -8872, 10, -4 }, { 6373, 10, -4 }, { -22317, 10, -4 }, { -2818, 10, -4 }, { -15437, 10, -4 }, { -13708, 10, -4 }, { -1396, 10, -3 }, { 3396, 10, -4 }, { -774, 10, -4 }, { 17691, 10, -4 }, { 3396, 10, -4 }, { 21862, 10, -4 }, { 14714, 10, -4 }, { -7732, 10, -4 }, { -14037, 10, -4 }, { 11021, 10, -4 }, { 23471, 10, -4 }, { 28418, 10, -4 }, { 24865, 10, -4 }, { -4723, 10, -4 }, { 1092, 10, -4 }, { 5093, 10, -4 }, { -26179, 10, -4 }, { 8802, 10, -4 }, { -13679, 10, -4 }, { 22646, 10, -4 }, { 18353, 10, -4 }, { -7596, 10, -4 }, { -31021, 10, -4 }, { 4085, 10, -4 }, { -1917, 10, -3 }, { -16122, 10, -4 }, { -4874, 10, -4 }, { -559, 10, -4 }, { 7281, 10, -4 }, { -964, 10, -3 }, { 23371, 10, -4 }, { -2175, 10, -4 }, { 30679, 10, -4 }, { 17962, 10, -4 }, { -7749, 10, -4 }, { 2346, 10, -4 }, { -11412, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E8FBE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1082276, 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 { 50777, 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 { "10165383 225 18128827524228149240", "10305334 12 16681769285664492644", "10653451 467 18189038945893100077", "10906281 52 17897178020293528835", "11227688 84 17337885824031036006", "11297750 10 18191314770888565143", "11763715 3 15719667672028113780", "12293681 160 14231802442351625974", "12422481 6 18261393420152809321", "12788726 201 17749963261578593121", "13383665 225 18043276585443505540", "13540713 4 18265328404881206037", "13757389 114 17620492628076662724", "140371 6 18188506764815660085", "14068700 675 17051032496219943447", "14294032 229 18125996307408866348", "14790565 3 17837498809591492872", "14840074 17 17902514019195888044", "15064986 96 18269539582414628746", "15324884 4 17977983315842187578", "15351339 4 16461356146546377768", "15420108 30 17617388719272745452", "15775530 1 18336826390355297310", "15840311 113 18198923444041837481", "17913733 40 18202560704834775554", "18365409 1 17340692194965670807", "18393751 57 18124872619235874530", "1979834 28 18265349454510557859", "20600515 1 17314234551891567139", "21703447 108 18336263427786512803", "22121540 332 18340501001022489140", "229495 10 18201998811480387887", "23559900 14 18262540142161966367", "24771293 8 18338519755027834865", "25019877 29 17126783298602705886", "25223398 141 17462585909561606453", "255183 313 17983289615102710386", "3380486 145 18264763440983995719", "3493558 16 18200330835409382537", "350125 39 18340778113019424934", "469060 322 17980746452939111030", "5047190 48 18266184009384083007", "5171179 24 18267592299454938087", "552612 73 18339091388687905044", "613672 6 18113910394382176171", "621550 34 18411985779646367118", "6523845 18 18272661177393281684", "7399639 24 18411418449016129986", "9777508 108 18044378219360105293", "9981440 41 18054474055306197432" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66715, 10, -2 }, { 121, 10, -1 }, { 651, 10, -2 }, { 2, 10, 0 }, { 1031, 10, -2 }, { 7, 10, -2 }, { 16, 10, -2 }, { -544, 10, -2 }, { 804, 10, -2 }, { -295, 10, -2 }, { -337, 10, -2 }, { 29, 10, -2 }, { -36, 10, -2 }, { 596, 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 { 1440613, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3628, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 131, 53, 89, 107, 57, 125, 27, 87, 62, 52, 115, 20, 137, 129, 54, 63, 41, 121, 44, 11, 98, 138, 108, 61, 80, 92, 7, 10, 124, 23, 118, 127, 13, 83, 30, 97, 14, 38, 48, 120, 77, 40, 6, 15, 42, 58, 64, 29, 60, 116, 86, 78, 28, 39, 85, 102, 99, 51, 90, 32, 66, 9, 74, 45, 122, 69, 65, 109, 123, 36, 111, 93, 3, 33, 81, 95, 134, 104, 46, 49, 37, 132, 126, 26, 21, 119, 105, 8, 101, 113, 117, 128, 47, 103, 94, 76, 2, 73, 114, 22, 79, 56, 133, 82, 72, 5, 55, 67, 84, 19, 35, 70, 18, 24, 100, 71, 136, 75, 12, 106, 4, 130, 110, 88, 31, 43, 17, 25, 91, 50, 135, 112, 59, 139, 16, 96, 34, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.57", "11 0.3", "13 0.63", "15 0.18", "16 0.36", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.48", "40 0.37", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.63", "60 0.15", "7 0.5", "8 -0.14", "9 0.12" } }, { 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 { 1, 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 1 acceptor", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 22 29 30 31 32 33 rings", "6 4 6 9 13 15 16 rings", "6 8 17 18 23 24 27 rings", "6 9 15 19 21 25 26 rings" } } }, count { heavy-atom 34, 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 2 } } }