PC-Compounds ::= { { id { id cid 4034 }, 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 }, element { cl, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 24, 4, 5, 8, 6, 7, 9, 6, 29, 30, 7, 31, 32, 33, 34, 35, 36, 10, 11, 37, 12, 38, 39, 13, 14, 15, 16, 17, 18, 19, 40, 20, 41, 21, 42, 22, 43, 23, 44, 26, 45, 24, 46, 24, 47, 25, 48, 25, 49, 27, 28, 50, 27, 51, 52, 53, 54, 55 }, order { 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, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 11, below 37, 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 }, conformers { { x { { -65085, 10, -4 }, { -6116, 10, -4 }, { 20638, 10, -4 }, { 5584, 10, -4 }, { -3538, 10, -4 }, { 18055, 10, -4 }, { 8936, 10, -4 }, { -18002, 10, -4 }, { 32516, 10, -4 }, { -29932, 10, -4 }, { -21426, 10, -4 }, { 44815, 10, -4 }, { -31854, 10, -4 }, { -38481, 10, -4 }, { -27695, 10, -4 }, { -18165, 10, -4 }, { 47271, 10, -4 }, { 53531, 10, -4 }, { -42797, 10, -4 }, { -49424, 10, -4 }, { -30836, 10, -4 }, { -21307, 10, -4 }, { 58672, 10, -4 }, { -51582, 10, -4 }, { -27644, 10, -4 }, { 64931, 10, -4 }, { 67502, 10, -4 }, { 61429, 10, -4 }, { 4456, 10, -4 }, { 7491, 10, -4 }, { -2244, 10, -4 }, { -11589, 10, -4 }, { 16724, 10, -4 }, { 26323, 10, -4 }, { 10747, 10, -4 }, { 7097, 10, -4 }, { -15678, 10, -4 }, { 34422, 10, -4 }, { 30944, 10, -4 }, { -25188, 10, -4 }, { -37062, 10, -4 }, { -30235, 10, -4 }, { -13499, 10, -4 }, { 40516, 10, -4 }, { 51649, 10, -4 }, { -44371, 10, -4 }, { -5616, 10, -3 }, { -35777, 10, -4 }, { -18884, 10, -4 }, { -30106, 10, -4 }, { 71804, 10, -4 }, { 7641, 10, -3 }, { 56144, 10, -4 }, { 72141, 10, -4 }, { 5819, 10, -3 } }, y { { 33198, 10, -4 }, { 1454, 10, -4 }, { 12361, 10, -4 }, { -6699, 10, -4 }, { 15613, 10, -4 }, { -18, 10, -2 }, { 20519, 10, -4 }, { -3218, 10, -4 }, { 17028, 10, -4 }, { 602, 10, -3 }, { -17672, 10, -4 }, { 9279, 10, -4 }, { 16419, 10, -4 }, { 3718, 10, -4 }, { -25394, 10, -4 }, { -22627, 10, -4 }, { 6678, 10, -4 }, { 4855, 10, -4 }, { 2488, 10, -3 }, { 1218, 10, -3 }, { -38644, 10, -4 }, { -35878, 10, -4 }, { -493, 10, -4 }, { 22762, 10, -4 }, { -43886, 10, -4 }, { -2318, 10, -4 }, { -4991, 10, -4 }, { -3346, 10, -4 }, { -17279, 10, -4 }, { -6264, 10, -4 }, { 17349, 10, -4 }, { 22055, 10, -4 }, { -3403, 10, -4 }, { -823, 10, -3 }, { 30966, 10, -4 }, { 20322, 10, -4 }, { -3111, 10, -4 }, { 27573, 10, -4 }, { 16455, 10, -4 }, { 18109, 10, -4 }, { -4217, 10, -4 }, { -21397, 10, -4 }, { -16607, 10, -4 }, { 10251, 10, -4 }, { 688, 10, -3 }, { 33066, 10, -4 }, { 10445, 10, -4 }, { -44878, 10, -4 }, { -39943, 10, -4 }, { -54197, 10, -4 }, { -5822, 10, -4 }, { -10604, 10, -4 }, { -12412, 10, -4 }, { -4761, 10, -4 }, { 4978, 10, -4 } }, z { { -2186, 10, -4 }, { -1554, 10, -4 }, { -2621, 10, -4 }, { 1933, 10, -4 }, { 1341, 10, -4 }, { -5507, 10, -4 }, { -6088, 10, -4 }, { 5551, 10, -4 }, { -9746, 10, -4 }, { 3586, 10, -4 }, { 2253, 10, -4 }, { -5823, 10, -4 }, { 12452, 10, -4 }, { -7002, 10, -4 }, { 11821, 10, -4 }, { -10208, 10, -4 }, { 7587, 10, -4 }, { -15677, 10, -4 }, { 10656, 10, -4 }, { -88, 10, -2 }, { 8799, 10, -4 }, { -1323, 10, -3 }, { 11215, 10, -4 }, { 29, 10, -4 }, { -3726, 10, -4 }, { -12048, 10, -4 }, { 1398, 10, -4 }, { 25594, 10, -4 }, { -576, 10, -4 }, { 12753, 10, -4 }, { 12109, 10, -4 }, { -2321, 10, -4 }, { -16299, 10, -4 }, { -2307, 10, -4 }, { -3277, 10, -4 }, { -16919, 10, -4 }, { 16329, 10, -4 }, { -7357, 10, -4 }, { -20601, 10, -4 }, { 20854, 10, -4 }, { -14239, 10, -4 }, { 21592, 10, -4 }, { -17944, 10, -4 }, { 15319, 10, -4 }, { -26182, 10, -4 }, { 17633, 10, -4 }, { -17154, 10, -4 }, { 16195, 10, -4 }, { -23005, 10, -4 }, { -6087, 10, -4 }, { -19693, 10, -4 }, { 4091, 10, -4 }, { 28703, 10, -4 }, { 27392, 10, -4 }, { 31935, 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 "00000FC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 897992, 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 { 30451, 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 { "10050765 1 18193560184128137572", "10319688 77 16981502649359901815", "10622 236 18118116103209310190", "11405975 8 18337954592665433736", "11545043 162 18130229358672436506", "11796584 16 18411422817604232676", "11809386 21 18261671596553068762", "11991303 11 18260830402018007655", "12107183 9 18260544485908241992", "12293681 160 17845652539448661529", "12616971 3 17240757381421217506", "12643181 29 18411989027512061934", "13073987 5 18189335848222759392", "13540713 5 18042975452760274180", "13583140 156 17131549548443735782", "14118638 360 18044379563705819004", "14347332 77 18193841671989561703", "14844126 61 18269833275803429211", "14856354 85 16081386136651830409", "15131766 46 15866066691425007764", "15183329 4 18186801357587750108", "15250474 111 18187357779539112594", "15301273 46 13118285841647756209", "15439362 3 18123755245197667325", "15484559 13 14936553468887108374", "15537594 2 17748545927404047000", "15799311 1 16732986436062075050", "15927050 60 18411137996606308391", "17492 89 18122348153423538670", "17844677 252 18267309909908117084", "19489759 90 17775004561607792776", "20554085 129 18057589998276571361", "21033648 29 17632571669841215602", "21315763 178 17894908547507059304", "21424621 283 18058176020704960777", "21703447 108 17908417309810138920", "22182313 1 17844836786934097238", "23522609 53 17604733126432536564", "23559900 14 18272374209021725448", "3383291 50 18272087232123213439", "3610482 184 17749970941364786108", "4015057 19 16773507849944095609", "4017518 198 18129947776169180398", "4058900 60 18193002513385556489", "4073 2 18342457071796463106", "4403749 210 17917138529447716582", "44062 13 18337111266998645998", "4409770 3 18339082696481446723", "497634 4 16515971496322989555", "504843 32 18259703372862170651", "5080951 261 18193529320914544398", "5085150 59 18201432584330133791", "5104073 3 18337107981892360744", "559249 180 18408322189659204390", "58260988 114 17095817623796248011", "59755656 520 18408601444813141173", "6669772 16 18198912414070234791", "6691757 9 18272093777215107361", "6712543 237 18194651867143422434", "70251023 43 17761214714758713051", "7226269 152 18272091560854357048", "9981440 41 17989209226856423711" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56813, 10, -2 }, { 1653, 10, -2 }, { 435, 10, -2 }, { 148, 10, -2 }, { 2153, 10, -2 }, { 488, 10, -2 }, { -45, 10, -2 }, { -822, 10, -2 }, { -137, 10, -2 }, { -1004, 10, -2 }, { 28, 10, -2 }, { 181, 10, -2 }, { 26, 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 { 1220307, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3137, 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 { 1, 57, 63, 39, 88, 73, 83, 37, 61, 26, 21, 38, 91, 79, 74, 89, 62, 59, 76, 35, 84, 40, 66, 90, 60, 13, 77, 86, 30, 52, 14, 58, 42, 22, 82, 49, 64, 47, 25, 53, 43, 33, 36, 12, 80, 48, 24, 46, 32, 27, 81, 51, 17, 45, 56, 68, 54, 18, 29, 44, 50, 15, 75, 31, 55, 67, 28, 9, 23, 78, 87, 16, 65, 34, 20, 85, 11, 19, 8, 10, 41, 7, 69, 71, 2, 72, 70, 6, 5, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.14", "11 -0.14", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "3 -0.81", "4 0.27", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "51 0.15", "52 0.15", "6 0.27", "7 0.27", "8 0.56", "9 0.41" } }, { 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 { 62, 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 { "6", "1 2 cation", "1 3 cation", "6 10 13 14 19 20 24 rings", "6 11 15 16 21 22 25 rings", "6 12 17 18 23 26 27 rings", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 28, 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 } } }