PC-Compounds ::= { { id { id cid 3654103 }, 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 }, element { cl, o, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 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, 24, 24, 25, 26, 26, 27, 28, 29 }, aid2 { 25, 8, 42, 5, 6, 7, 9, 10, 14, 8, 30, 31, 9, 32, 33, 10, 34, 35, 11, 36, 37, 38, 39, 40, 12, 13, 41, 15, 17, 16, 18, 19, 20, 21, 43, 22, 44, 23, 45, 24, 46, 25, 47, 26, 48, 27, 49, 28, 50, 27, 51, 28, 52, 29, 29, 53, 54, 55, 56 }, order { 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, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 5, bottom 11, below 36, 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 }, conformers { { x { { 82228, 10, -4 }, { -15849, 10, -4 }, { 7691, 10, -4 }, { 35127, 10, -4 }, { -5674, 10, -4 }, { 11306, 10, -4 }, { 17621, 10, -4 }, { -1622, 10, -3 }, { 25048, 10, -4 }, { 31567, 10, -4 }, { -30645, 10, -4 }, { -3287, 10, -3 }, { -41544, 10, -4 }, { 48682, 10, -4 }, { -42105, 10, -4 }, { -53775, 10, -4 }, { -25572, 10, -4 }, { -38716, 10, -4 }, { 57802, 10, -4 }, { 53626, 10, -4 }, { -44138, 10, -4 }, { -63718, 10, -4 }, { -27605, 10, -4 }, { -48657, 10, -4 }, { 71314, 10, -4 }, { 67138, 10, -4 }, { -36888, 10, -4 }, { -61157, 10, -4 }, { 75982, 10, -4 }, { -5976, 10, -4 }, { -7951, 10, -4 }, { 11298, 10, -4 }, { 4502, 10, -4 }, { 14974, 10, -4 }, { 17865, 10, -4 }, { -14065, 10, -4 }, { 27654, 10, -4 }, { 24559, 10, -4 }, { 31865, 10, -4 }, { 38679, 10, -4 }, { -31891, 10, -4 }, { -17901, 10, -4 }, { -47702, 10, -4 }, { -55874, 10, -4 }, { -18439, 10, -4 }, { -29269, 10, -4 }, { 54223, 10, -4 }, { 47063, 10, -4 }, { -51339, 10, -4 }, { -7344, 10, -3 }, { -22001, 10, -4 }, { -46691, 10, -4 }, { 70782, 10, -4 }, { -38473, 10, -4 }, { -689, 10, -2 }, { 86485, 10, -4 } }, y { { -18047, 10, -4 }, { 18944, 10, -4 }, { 2857, 10, -4 }, { 2633, 10, -4 }, { -2734, 10, -4 }, { 26, 10, -2 }, { -4622, 10, -4 }, { 5725, 10, -4 }, { 8941, 10, -4 }, { 1485, 10, -4 }, { 205, 10, -4 }, { -13668, 10, -4 }, { 984, 10, -3 }, { 365, 10, -3 }, { -22016, 10, -4 }, { 9566, 10, -4 }, { -17422, 10, -4 }, { 18422, 10, -4 }, { -6507, 10, -4 }, { 14875, 10, -4 }, { -34714, 10, -4 }, { 18351, 10, -4 }, { -30118, 10, -4 }, { 27208, 10, -4 }, { -5483, 10, -4 }, { 15901, 10, -4 }, { -38764, 10, -4 }, { 27171, 10, -4 }, { 5721, 10, -4 }, { -13201, 10, -4 }, { -2564, 10, -4 }, { -7691, 10, -4 }, { 8448, 10, -4 }, { -4407, 10, -4 }, { -15158, 10, -4 }, { 6752, 10, -4 }, { 7685, 10, -4 }, { 19699, 10, -4 }, { 11445, 10, -4 }, { -4814, 10, -4 }, { -623, 10, -4 }, { 18282, 10, -4 }, { -19091, 10, -4 }, { 289, 10, -3 }, { -10978, 10, -4 }, { 18614, 10, -4 }, { -15349, 10, -4 }, { 23065, 10, -4 }, { -41461, 10, -4 }, { 18348, 10, -4 }, { -33259, 10, -4 }, { 34035, 10, -4 }, { 24637, 10, -4 }, { -48649, 10, -4 }, { 34006, 10, -4 }, { 6658, 10, -4 } }, z { { 3211, 10, -4 }, { 10098, 10, -4 }, { 9897, 10, -4 }, { 1947, 10, -4 }, { 11895, 10, -4 }, { -4329, 10, -4 }, { 17707, 10, -4 }, { 4557, 10, -4 }, { -6629, 10, -4 }, { 16146, 10, -4 }, { 652, 10, -3 }, { 609, 10, -4 }, { 1798, 10, -4 }, { -137, 10, -3 }, { 6535, 10, -4 }, { 8103, 10, -4 }, { -1047, 10, -3 }, { -8583, 10, -4 }, { 2131, 10, -4 }, { -831, 10, -3 }, { 113, 10, -3 }, { 3794, 10, -4 }, { -15877, 10, -4 }, { -12893, 10, -4 }, { -1174, 10, -4 }, { -11615, 10, -4 }, { -10076, 10, -4 }, { -6704, 10, -4 }, { -8048, 10, -4 }, { 8672, 10, -4 }, { 22634, 10, -4 }, { -8168, 10, -4 }, { -10551, 10, -4 }, { 28349, 10, -4 }, { 1461, 10, -3 }, { -6052, 10, -4 }, { -17214, 10, -4 }, { -4507, 10, -4 }, { 20751, 10, -4 }, { 21611, 10, -4 }, { 1744, 10, -3 }, { 19581, 10, -4 }, { 15357, 10, -4 }, { 16391, 10, -4 }, { -15455, 10, -4 }, { -13874, 10, -4 }, { 738, 10, -3 }, { -11144, 10, -4 }, { 5668, 10, -4 }, { 8635, 10, -4 }, { -24634, 10, -4 }, { -21109, 10, -4 }, { -1694, 10, -3 }, { -14288, 10, -4 }, { -10064, 10, -4 }, { -10685, 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 "0037C1D700000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 995556, 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 { 406, 10, -1 } }, { 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 18343024351383309569", "10391435 84 18131624587646946114", "105312 117 18340486673881903773", "11135926 11 18040987406962205914", "11297750 10 17843393245117056147", "11331351 85 18041283167332531308", "11524674 6 17060340734195681239", "11545043 162 17988922322792871026", "11796584 16 18201721743567559614", "12082328 90 18041001769316759698", "12236239 1 18261115192672521160", "12522641 33 18339919304855508381", "12643181 29 18201433658377516402", "13540713 4 17701519922025915649", "13690498 29 18339078319387220899", "13757389 114 18411416190538923165", "13782708 43 17416967407995596502", "13911987 19 18267574729424400781", "14933364 13 17894918408214368176", "15064981 113 18124292940369277597", "15183329 4 17023176150729854058", "15230672 131 18339077086763943994", "15320295 44 18265339576618300212", "15439362 3 18051978013845460853", "1577012 14 18187366554441699404", "15876981 60 18187651357517113365", "16114785 44 15719937044356625439", "20505436 4 17968654918026836795", "20721686 146 17388249049732603661", "20771845 165 18193280681010369021", "21756936 100 17749392576773797673", "21781055 127 17772467894193777297", "23081809 10 17895191138990540032", "23559900 14 17988636415547119720", "23569943 247 13037813651079434020", "23576562 1 18188203312745147085", "24771293 8 17823416171329647228", "249057 3 18412544297246435872", "25223398 141 18200876300487280398", "25269216 80 18190764083478198534", "3610482 184 17895209821613040020", "397830 11 17702653506114300490", "4015057 19 16343123823530216081", "4098825 35 18333452023714052914", "4107672 100 18410293623040801103", "44062 13 18341328980902437569", "44249763 50 18339065082003096304", "44317340 157 18411422856249064672", "44802255 64 18334011649816182151", "484985 159 17417821685876299723", "497634 4 17531240712411648111", "5265222 85 18339926025218777474", "531348 171 18409449189183514202", "559249 180 18412263938987498531", "58902169 19 18187086157227571372", "59755656 520 17167584886117643659", "6009941 240 18273495663510361614", "6086070 43 16988265543413022730", "613672 6 17060348413760736016", "9831232 110 18342467994215640302" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58284, 10, -2 }, { 2167, 10, -2 }, { 354, 10, -2 }, { 137, 10, -2 }, { 3679, 10, -2 }, { 276, 10, -2 }, { -9, 10, -2 }, { -396, 10, -2 }, { 371, 10, -2 }, { -805, 10, -2 }, { 155, 10, -2 }, { -11, 10, -2 }, { 11, 10, -2 }, { -122, 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 { 1244421, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 323, 10, 0 } } } } }, 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 { 7, 96, 6, 130, 118, 54, 82, 137, 109, 120, 131, 108, 56, 38, 64, 26, 126, 88, 123, 92, 45, 133, 61, 132, 102, 148, 57, 16, 119, 129, 149, 107, 2, 97, 73, 14, 78, 124, 62, 63, 37, 30, 89, 53, 29, 55, 127, 25, 125, 5, 121, 90, 91, 33, 99, 49, 105, 58, 144, 140, 114, 36, 8, 39, 85, 116, 75, 122, 23, 79, 136, 104, 95, 40, 44, 24, 72, 115, 74, 113, 84, 106, 101, 103, 11, 80, 35, 98, 18, 50, 13, 42, 12, 77, 19, 94, 34, 69, 17, 143, 110, 76, 15, 100, 150, 68, 51, 145, 112, 60, 10, 93, 52, 28, 117, 147, 32, 46, 47, 1, 70, 87, 27, 135, 48, 3, 43, 86, 146, 22, 4, 9, 41, 31, 81, 138, 21, 71, 128, 83, 20, 67, 59, 134, 142, 65, 111, 141, 139, 66 } } } } }, 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 -0.18", "10 0.37", "11 0.29", "12 -0.14", "13 -0.14", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "4 -0.84", "42 0.4", "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", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.27", "7 0.27", "8 0.28", "9 0.37" } }, { 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 { 72, 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 { "8", "1 2 acceptor", "1 2 donor", "1 3 cation", "1 4 cation", "6 12 15 17 21 23 27 rings", "6 13 16 18 22 24 28 rings", "6 14 19 20 25 26 29 rings", "6 3 4 6 7 9 10 rings" } } }, count { heavy-atom 29, 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 } } }