PC-Compounds ::= { { id { id cid 69476666 }, 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, 64, 65 }, element { o, o, n, n, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 17, 32, 33, 10, 16, 46, 15, 17, 47, 16, 18, 16, 19, 17, 23, 48, 18, 26, 27, 11, 12, 15, 34, 13, 14, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 44, 45, 20, 20, 21, 22, 24, 49, 25, 50, 28, 29, 25, 51, 52, 53, 54, 55, 56, 57, 58, 30, 59, 31, 60, 32, 61, 32, 62, 63, 64, 65 }, order { double, single, single, single, single, single, single, single, 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, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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, 64, 65 }, conformers { { x { { -44156, 10, -4 }, { -9795, 10, -3 }, { 27905, 10, -4 }, { -2759, 10, -3 }, { 40571, 10, -4 }, { 47448, 10, -4 }, { -47136, 10, -4 }, { 53607, 10, -4 }, { -893, 10, -3 }, { 17954, 10, -4 }, { 566, 10, -4 }, { -1066, 10, -4 }, { 10209, 10, -4 }, { 8688, 10, -4 }, { -18216, 10, -4 }, { 39127, 10, -4 }, { -40194, 10, -4 }, { 5164, 10, -3 }, { 58404, 10, -4 }, { 61015, 10, -4 }, { 67563, 10, -4 }, { 72504, 10, -4 }, { -60051, 10, -4 }, { 79011, 10, -4 }, { 81487, 10, -4 }, { 60954, 10, -4 }, { 48215, 10, -4 }, { -65437, 10, -4 }, { -67401, 10, -4 }, { -78172, 10, -4 }, { -80137, 10, -4 }, { -85523, 10, -4 }, { -10491, 10, -3 }, { -15053, 10, -4 }, { 23024, 10, -4 }, { 622, 10, -3 }, { -5239, 10, -4 }, { -7863, 10, -4 }, { 4494, 10, -4 }, { 17135, 10, -4 }, { 4432, 10, -4 }, { 2834, 10, -4 }, { 14361, 10, -4 }, { -12544, 10, -4 }, { -23696, 10, -4 }, { 26571, 10, -4 }, { -25005, 10, -4 }, { -42394, 10, -4 }, { 65856, 10, -4 }, { 74721, 10, -4 }, { 85974, 10, -4 }, { 90374, 10, -4 }, { 64221, 10, -4 }, { 54669, 10, -4 }, { 69927, 10, -4 }, { 4918, 10, -3 }, { 534, 10, -2 }, { 37553, 10, -4 }, { -59814, 10, -4 }, { -63905, 10, -4 }, { -82316, 10, -4 }, { -85308, 10, -4 }, { -114605, 10, -4 }, { -106948, 10, -4 }, { -99678, 10, -4 } }, y { { -18127, 10, -4 }, { 17974, 10, -4 }, { -14601, 10, -4 }, { -14302, 10, -4 }, { 4621, 10, -4 }, { -12929, 10, -4 }, { -2105, 10, -4 }, { 24049, 10, -4 }, { -17587, 10, -4 }, { -10017, 10, -4 }, { -281, 10, -2 }, { -5949, 10, -4 }, { -21962, 10, -4 }, { 255, 10, -4 }, { -23894, 10, -4 }, { -7294, 10, -4 }, { -12009, 10, -4 }, { 11406, 10, -4 }, { -5887, 10, -4 }, { 6713, 10, -4 }, { -10917, 10, -4 }, { 13986, 10, -4 }, { 2995, 10, -4 }, { -3746, 10, -4 }, { 8721, 10, -4 }, { 25074, 10, -4 }, { 35989, 10, -4 }, { 12975, 10, -4 }, { -195, 10, -3 }, { 18008, 10, -4 }, { 3082, 10, -4 }, { 13061, 10, -4 }, { 12467, 10, -4 }, { -1357, 10, -3 }, { -5295, 10, -4 }, { -32962, 10, -4 }, { -35993, 10, -4 }, { 1921, 10, -4 }, { -9421, 10, -4 }, { -29691, 10, -4 }, { -18655, 10, -4 }, { 516, 10, -3 }, { 8195, 10, -4 }, { -27708, 10, -4 }, { -32298, 10, -4 }, { -23422, 10, -4 }, { -8884, 10, -4 }, { 1986, 10, -4 }, { -20652, 10, -4 }, { 23737, 10, -4 }, { -793, 10, -3 }, { 14304, 10, -4 }, { 35342, 10, -4 }, { 21868, 10, -4 }, { 1879, 10, -3 }, { 4472, 10, -3 }, { 38244, 10, -4 }, { 34721, 10, -4 }, { 16917, 10, -4 }, { -9658, 10, -4 }, { 25781, 10, -4 }, { -1198, 10, -4 }, { 17522, 10, -4 }, { 1795, 10, -4 }, { 14505, 10, -4 } }, z { { -5931, 10, -4 }, { 383, 10, -4 }, { -6529, 10, -4 }, { 9755, 10, -4 }, { -9151, 10, -4 }, { 5861, 10, -4 }, { 10964, 10, -4 }, { -11679, 10, -4 }, { -5605, 10, -4 }, { -16021, 10, -4 }, { -11471, 10, -4 }, { 548, 10, -4 }, { -21628, 10, -4 }, { -9468, 10, -4 }, { 4759, 10, -4 }, { -3131, 10, -4 }, { 396, 10, -3 }, { -5585, 10, -4 }, { 9199, 10, -4 }, { 3573, 10, -4 }, { 18407, 10, -4 }, { 7138, 10, -4 }, { 8272, 10, -4 }, { 22004, 10, -4 }, { 16365, 10, -4 }, { -24091, 10, -4 }, { -5559, 10, -4 }, { 16394, 10, -4 }, { -2503, 10, -4 }, { 13745, 10, -4 }, { -5154, 10, -4 }, { 297, 10, -3 }, { -10789, 10, -4 }, { -13802, 10, -4 }, { -24539, 10, -4 }, { -3426, 10, -4 }, { -16402, 10, -4 }, { 4016, 10, -4 }, { 9351, 10, -4 }, { -2518, 10, -3 }, { -30357, 10, -4 }, { -17357, 10, -4 }, { -4482, 10, -4 }, { 13322, 10, -4 }, { 355, 10, -4 }, { -1727, 10, -4 }, { 17944, 10, -4 }, { 18975, 10, -4 }, { 22965, 10, -4 }, { 2889, 10, -4 }, { 29214, 10, -4 }, { 19142, 10, -4 }, { -26044, 10, -4 }, { -32464, 10, -4 }, { -23936, 10, -4 }, { -12099, 10, -4 }, { 3816, 10, -4 }, { -3378, 10, -4 }, { 24821, 10, -4 }, { -9225, 10, -4 }, { 20106, 10, -4 }, { -13676, 10, -4 }, { -11367, 10, -4 }, { -9398, 10, -4 }, { -20193, 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 "0424213A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1202251, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50828, 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 { "10029044 110 18130229251784012457", "11297750 10 17903363602382626926", "11475781 23 17060342941935263782", "11478447 183 17418084418432707101", "11828042 75 15071684681319067786", "12778500 126 18187644726467168976", "12838862 33 18409721838909526605", "13553643 46 18040713641927000613", "13673619 4 11025798712807166375", "13690498 29 9727640475636264771", "13782708 43 7853575660890097199", "14040221 304 16271921614556817404", "14117953 113 18201167594086316340", "14347424 109 18040152942335052564", "150020 25 15123784102833923683", "15238133 3 18201440350590580730", "15684393 108 11239998944968779985", "15840311 113 18261395520286783175", "1818759 1 8934994893940669753", "19302320 297 18335424590244777556", "195137 95 18260263011158287117", "20554085 129 17632570548539084530", "21267235 1 11169914983335801215", "21362857 166 13182749087355322164", "21585481 104 13398089556093749275", "21585481 151 13623537852885828625", "21591340 7 18333728031862124811", "21647283 7 18261118529350583177", "21792934 111 17603581915850654677", "23522609 53 17970638613313392366", "23528521 120 14620499139514718185", "24771293 8 18130792222874536297", "2748736 6 18272938223757011043", "3103668 31 15337686470830178599", "312425 54 17241046617098409994", "3918712 181 18059859510388068944", "393628 179 17846491543618252681", "397638 26 16298108692444855737", "397638 5 17894908508720783541", "44880568 143 14620248411781566689", "5104073 3 17896601872343905458", "54039377 194 11241970360948915731", "5470011 282 12751240289993937017", "6289498 60 18189061915362614921" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6375, 10, -1 }, { 3356, 10, -2 }, { 293, 10, -2 }, { 189, 10, -2 }, { 5439, 10, -2 }, { 72, 10, -2 }, { 14, 10, -2 }, { 2435, 10, -2 }, { -973, 10, -2 }, { -169, 10, -2 }, { 12, 10, -1 }, { -294, 10, -2 }, { 2, 10, -1 }, { -256, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1359401, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3517, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 57, 58, 79, 70, 86, 27, 6, 89, 87, 33, 62, 48, 63, 41, 28, 69, 61, 54, 49, 84, 37, 47, 31, 81, 15, 7, 13, 65, 56, 75, 76, 9, 26, 44, 3, 67, 20, 73, 53, 52, 72, 25, 43, 85, 64, 12, 32, 34, 80, 16, 77, 68, 29, 59, 88, 46, 71, 66, 74, 38, 40, 5, 23, 14, 42, 78, 36, 30, 91, 45, 82, 90, 21, 83, 8, 2, 60, 4, 55, 17, 35, 18, 10, 19, 22, 51, 50, 39, 11, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 -0.57", "10 0.37", "15 0.3", "16 0.72", "17 0.69", "18 0.41", "19 0.31", "2 -0.36", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 0.37", "27 0.37", "28 -0.15", "29 -0.15", "3 -0.87", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "4 -0.73", "46 0.4", "47 0.37", "48 0.37", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.15", "62 0.15", "7 -0.55", "8 -0.84" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 7 donor", "4 3 5 6 16 cation", "6 19 20 21 22 24 25 rings", "6 23 28 29 30 31 32 rings", "6 5 6 16 18 19 20 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }