PC-Compounds ::= { { id { id cid 5019487 }, 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 }, element { s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 27, 27 }, aid2 { 3, 4, 7, 15, 5, 6, 9, 27, 8, 10, 12, 25, 45, 11, 13, 28, 12, 29, 30, 14, 16, 17, 18, 19, 20, 31, 32, 21, 33, 22, 34, 23, 35, 24, 36, 37, 38, 39, 26, 40, 26, 41, 25, 42, 25, 43, 44, 46, 47, 48 }, order { double, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 13, below 28, 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 }, conformers { { x { { -30556, 10, -4 }, { 65347, 10, -4 }, { -26764, 10, -4 }, { -44437, 10, -4 }, { 78874, 10, -4 }, { 58239, 10, -4 }, { -21339, 10, -4 }, { -7141, 10, -4 }, { 55906, 10, -4 }, { -22382, 10, -4 }, { -9195, 10, -4 }, { -642, 10, -4 }, { -34512, 10, -4 }, { 14032, 10, -4 }, { -24, 10, -1 }, { -3983, 10, -3 }, { -4048, 10, -3 }, { 20345, 10, -4 }, { 21615, 10, -4 }, { -30565, 10, -4 }, { -51053, 10, -4 }, { -51704, 10, -4 }, { 34185, 10, -4 }, { 35455, 10, -4 }, { 41742, 10, -4 }, { -5699, 10, -3 }, { 6585, 10, -3 }, { -22238, 10, -4 }, { -5168, 10, -4 }, { -10102, 10, -4 }, { -13224, 10, -4 }, { -25954, 10, -4 }, { -35288, 10, -4 }, { -36509, 10, -4 }, { 14804, 10, -4 }, { 16967, 10, -4 }, { -26411, 10, -4 }, { -41369, 10, -4 }, { -2897, 10, -3 }, { -55167, 10, -4 }, { -5631, 10, -3 }, { 38922, 10, -4 }, { 41244, 10, -4 }, { -65723, 10, -4 }, { 59925, 10, -4 }, { 72241, 10, -4 }, { 55766, 10, -4 }, { 70083, 10, -4 } }, y { { 22336, 10, -4 }, { -424, 10, -3 }, { 32437, 10, -4 }, { 1862, 10, -3 }, { -8439, 10, -4 }, { -10086, 10, -4 }, { 8308, 10, -4 }, { 10811, 10, -4 }, { -5045, 10, -4 }, { -284, 10, -3 }, { -10314, 10, -4 }, { 455, 10, -4 }, { -11614, 10, -4 }, { -978, 10, -4 }, { 27227, 10, -4 }, { -18488, 10, -4 }, { -12912, 10, -4 }, { -12507, 10, -4 }, { 9205, 10, -4 }, { 39879, 10, -4 }, { -26611, 10, -4 }, { -21036, 10, -4 }, { -13851, 10, -4 }, { 7863, 10, -4 }, { -3665, 10, -4 }, { -27885, 10, -4 }, { 13372, 10, -4 }, { 1033, 10, -4 }, { -13922, 10, -4 }, { -18642, 10, -4 }, { 28746, 10, -4 }, { 19441, 10, -4 }, { -17594, 10, -4 }, { -7807, 10, -4 }, { -20695, 10, -4 }, { 1829, 10, -3 }, { 42716, 10, -4 }, { 38549, 10, -4 }, { 48201, 10, -4 }, { -3195, 10, -3 }, { -22054, 10, -4 }, { -22956, 10, -4 }, { 15869, 10, -4 }, { -34217, 10, -4 }, { -195, 10, -4 }, { 15375, 10, -4 }, { 17036, 10, -4 }, { 18084, 10, -4 } }, z { { 2715, 10, -4 }, { -5953, 10, -4 }, { 12404, 10, -4 }, { 771, 10, -4 }, { -28, 10, -2 }, { -17152, 10, -4 }, { 5376, 10, -4 }, { 8242, 10, -4 }, { 8428, 10, -4 }, { -4475, 10, -4 }, { -234, 10, -3 }, { 3893, 10, -4 }, { -2726, 10, -4 }, { 5076, 10, -4 }, { -13051, 10, -4 }, { -13663, 10, -4 }, { 9836, 10, -4 }, { 371, 10, -4 }, { 10889, 10, -4 }, { -18104, 10, -4 }, { -12047, 10, -4 }, { 11452, 10, -4 }, { 1475, 10, -4 }, { 11992, 10, -4 }, { 7285, 10, -4 }, { 51, 10, -3 }, { -8401, 10, -4 }, { -14682, 10, -4 }, { -11841, 10, -4 }, { 4719, 10, -4 }, { -12007, 10, -4 }, { -20416, 10, -4 }, { -23497, 10, -4 }, { 18566, 10, -4 }, { -411, 10, -3 }, { 14623, 10, -4 }, { -27823, 10, -4 }, { -19279, 10, -4 }, { -11171, 10, -4 }, { -20564, 10, -4 }, { 21234, 10, -4 }, { -2103, 10, -4 }, { 16525, 10, -4 }, { 1771, 10, -4 }, { 16564, 10, -4 }, { -17031, 10, -4 }, { -10386, 10, -4 }, { 489, 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 "004C975F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 669629, 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 { 45709, 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 { "10595046 47 18186519900170326738", "10670039 82 18334576845910898556", "11045515 52 18263349452129900533", "11056379 131 18413672400576801495", "11101153 10 18188214315886778700", "11315621 246 18342736364086490230", "11497681 19 17630317773487819631", "11524674 6 15410619219656510871", "12403259 415 17989199370037893496", "12616971 3 13830129525061089362", "12788726 201 18187915192989402971", "13540713 4 18129357419549453592", "13631057 29 18410571799266669187", "13673619 4 18130789009547701067", "13690498 29 18341893004434139884", "13782708 43 18202565107414078478", "14294032 229 18190460464024922029", "14347332 77 18342459265918336876", "14508225 48 18263632005096202749", "14556957 393 17894636971702070621", "15021287 119 14117516558213780602", "1577012 14 18113339675038533786", "15876981 60 18041003920636621829", "16087824 20 18335977560187048869", "17844677 252 18413109476788706160", "1813 80 18267593575545125871", "18608769 82 18342741827316129674", "18927931 339 18341612637970844327", "19427546 20 18334573512763270733", "20101258 96 18335142020663102209", "21150785 3 17968096473663140734", "21236236 1 18410575076221013011", "21267235 1 18272373117493189010", "21424621 283 10810161345769673279", "21641784 216 18260555557949017605", "22393880 68 18272082769688622530", "2297311 6 18413109489299139483", "2303208 19 17704355472572798010", "23081809 10 17821728300525948578", "23175994 123 18042678585311662695", "23522609 53 17914084068375750688", "23559900 14 18131340887112564496", "249057 25 17458346338980649964", "255183 451 17977659038112507199", "2747138 104 18265337381178466163", "283562 15 18334570236004105731", "34797466 226 17632026359788340804", "350125 39 18413390951190488352", "4258327 124 17968385541804960381", "46194498 28 18201722903424747740", "497634 4 18040431088031646846", "5104073 3 18272359842076091794", "59755656 215 18273213080005054599", "6700243 42 17985015680923504884", "7237137 82 18411420604910416660" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52493, 10, -2 }, { 172, 10, -1 }, { 358, 10, -2 }, { 139, 10, -2 }, { 2734, 10, -2 }, { 345, 10, -2 }, { -27, 10, -2 }, { -845, 10, -2 }, { -36, 10, -1 }, { -763, 10, -2 }, { -118, 10, -2 }, { -3, 10, -1 }, { 37, 10, -2 }, { 42, 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 { 1085856, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3016, 10, -1 } } } } }, 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 { 3, 32, 142, 176, 148, 180, 179, 27, 114, 41, 131, 183, 159, 138, 115, 127, 172, 46, 87, 59, 60, 57, 100, 155, 23, 104, 36, 137, 153, 158, 25, 58, 29, 22, 145, 123, 72, 83, 37, 52, 162, 113, 119, 109, 91, 140, 160, 97, 20, 69, 76, 71, 167, 65, 61, 151, 116, 166, 26, 30, 181, 44, 85, 185, 163, 110, 139, 62, 186, 178, 6, 108, 16, 39, 48, 82, 143, 28, 66, 45, 169, 173, 73, 96, 147, 19, 107, 15, 187, 128, 33, 175, 136, 68, 81, 132, 154, 94, 89, 184, 152, 146, 75, 18, 150, 103, 165, 21, 168, 10, 31, 70, 98, 35, 170, 149, 121, 182, 93, 130, 63, 78, 95, 42, 49, 105, 102, 134, 133, 9, 120, 24, 67, 156, 177, 141, 74, 106, 171, 51, 43, 161, 56, 112, 77, 64, 122, 79, 90, 8, 118, 88, 126, 54, 55, 117, 47, 157, 17, 124, 125, 144, 2, 129, 101, 5, 11, 34, 38, 164, 53, 86, 1, 99, 174, 7, 135, 92, 13, 40, 12, 111, 4, 80, 14, 84, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.33", "10 0.5", "11 0.06", "12 0.3", "13 -0.14", "14 0.09", "15 0.11", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 1.33", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.2", "26 -0.15", "27 0.11", "3 -0.65", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.42", "5 -0.65", "6 -0.65", "7 -0.51", "8 -0.43", "9 -0.76" } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 donor", "5 7 8 10 11 12 rings", "6 13 16 17 21 22 26 rings", "6 14 18 19 23 24 25 rings" } } }, count { heavy-atom 27, 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 } } }