PC-Compounds ::= { { id { id cid 16746115 }, 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, 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, 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, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 18, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 26, 12, 50, 10, 17, 35, 15, 16, 20, 16, 17, 17, 19, 18, 20, 19, 23, 51, 10, 11, 30, 31, 12, 29, 13, 14, 32, 33, 34, 36, 37, 38, 39, 40, 41, 21, 22, 42, 18, 19, 43, 44, 45, 46, 47, 48, 49, 24, 25, 26, 52, 27, 53, 28, 28, 54, 55 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 12, bottom 9, below 29, parity counterclockwise, 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 { { -49226, 10, -4 }, { 17375, 10, -4 }, { 8965, 10, -4 }, { 15745, 10, -4 }, { 14348, 10, -4 }, { -8731, 10, -4 }, { -5833, 10, -4 }, { -27076, 10, -4 }, { 29981, 10, -4 }, { 2285, 10, -3 }, { 4512, 10, -3 }, { 23481, 10, -4 }, { 51649, 10, -4 }, { 52056, 10, -4 }, { 29965, 10, -4 }, { 9106, 10, -4 }, { 4719, 10, -4 }, { -4255, 10, -4 }, { -13324, 10, -4 }, { 6347, 10, -4 }, { 37812, 10, -4 }, { 35076, 10, -4 }, { -38286, 10, -4 }, { -38214, 10, -4 }, { -49421, 10, -4 }, { -49293, 10, -4 }, { -605, 10, -2 }, { -60436, 10, -4 }, { 2758, 10, -3 }, { 28577, 10, -4 }, { 25183, 10, -4 }, { 46708, 10, -4 }, { 33785, 10, -4 }, { 18084, 10, -4 }, { 1919, 10, -4 }, { 62299, 10, -4 }, { 50716, 10, -4 }, { 46906, 10, -4 }, { 62932, 10, -4 }, { 49167, 10, -4 }, { 49837, 10, -4 }, { 31643, 10, -4 }, { 8922, 10, -4 }, { 36773, 10, -4 }, { 48477, 10, -4 }, { 34305, 10, -4 }, { 29303, 10, -4 }, { 45572, 10, -4 }, { 34431, 10, -4 }, { 18011, 10, -4 }, { -2924, 10, -3 }, { -29797, 10, -4 }, { -49591, 10, -4 }, { -69176, 10, -4 }, { -69142, 10, -4 } }, y { { -31087, 10, -4 }, { -4452, 10, -3 }, { -17053, 10, -4 }, { 29933, 10, -4 }, { 571, 10, -3 }, { -1946, 10, -4 }, { 34891, 10, -4 }, { 13162, 10, -4 }, { -20642, 10, -4 }, { -20852, 10, -4 }, { -23647, 10, -4 }, { -34654, 10, -4 }, { -23276, 10, -4 }, { -1358, 10, -3 }, { 31909, 10, -4 }, { 17998, 10, -4 }, { -3944, 10, -4 }, { 21288, 10, -4 }, { 10746, 10, -4 }, { 39779, 10, -4 }, { 2569, 10, -3 }, { 27004, 10, -4 }, { 4617, 10, -4 }, { -7587, 10, -4 }, { 8392, 10, -4 }, { -16028, 10, -4 }, { -47, 10, -4 }, { -12258, 10, -4 }, { -13817, 10, -4 }, { -10839, 10, -4 }, { -27823, 10, -4 }, { -3372, 10, -3 }, { -37683, 10, -4 }, { -34478, 10, -4 }, { -24282, 10, -4 }, { -25749, 10, -4 }, { -13358, 10, -4 }, { -30531, 10, -4 }, { -14866, 10, -4 }, { -14972, 10, -4 }, { -3267, 10, -4 }, { 42754, 10, -4 }, { 5028, 10, -3 }, { 1481, 10, -3 }, { 28014, 10, -4 }, { 29602, 10, -4 }, { 31417, 10, -4 }, { 29819, 10, -4 }, { 16115, 10, -4 }, { -52982, 10, -4 }, { 22868, 10, -4 }, { -10587, 10, -4 }, { 17876, 10, -4 }, { 2886, 10, -4 }, { -18732, 10, -4 } }, z { { 11711, 10, -4 }, { 3745, 10, -4 }, { 3666, 10, -4 }, { 1892, 10, -4 }, { 3045, 10, -4 }, { 954, 10, -4 }, { -708, 10, -4 }, { -186, 10, -3 }, { -829, 10, -3 }, { 5337, 10, -4 }, { -7775, 10, -4 }, { 11962, 10, -4 }, { -21599, 10, -4 }, { 1455, 10, -4 }, { 3338, 10, -4 }, { 1814, 10, -4 }, { 2522, 10, -4 }, { 188, 10, -4 }, { -232, 10, -4 }, { 353, 10, -4 }, { -8231, 10, -4 }, { 16897, 10, -4 }, { -2611, 10, -4 }, { 4131, 10, -4 }, { -10107, 10, -4 }, { 3379, 10, -4 }, { -10861, 10, -4 }, { -4116, 10, -4 }, { 12273, 10, -4 }, { -13034, 10, -4 }, { -15076, 10, -4 }, { -3762, 10, -4 }, { 14031, 10, -4 }, { 21502, 10, -4 }, { 2754, 10, -4 }, { -20975, 10, -4 }, { -26154, 10, -4 }, { -2829, 10, -3 }, { 1045, 10, -4 }, { 11911, 10, -4 }, { -1431, 10, -4 }, { 2962, 10, -4 }, { 74, 10, -4 }, { -8539, 10, -4 }, { -7346, 10, -4 }, { -17847, 10, -4 }, { 25097, 10, -4 }, { 18277, 10, -4 }, { 17838, 10, -4 }, { 8494, 10, -4 }, { -3969, 10, -4 }, { 10304, 10, -4 }, { -15418, 10, -4 }, { -16699, 10, -4 }, { -4791, 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 "00FF868300000001" }, { 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 { 66817, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61029, 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 { "10693767 8 18273210910903847062", "10838868 158 16957050614417202123", "11719270 70 18265319793645844329", "11963148 33 18120084237423261122", "12166972 35 17749676161022990990", "12293681 25 17824562961059943507", "12553582 1 18265900146843704811", "12788726 201 18045783377634475859", "13009979 54 17917720050360133089", "138480 1 18337665330891552691", "14790565 3 17830736817666489781", "14863182 85 18263083373730432692", "15927050 60 18051128396242124966", "17909252 39 18412830161768919794", "19591789 44 18409731806752985168", "20028762 73 17693936701866535255", "20101258 96 18195260922420499033", "20775438 99 18199738318790578886", "221490 88 18335703875352052315", "22393880 68 18186794782277402887", "23559900 14 18409439294137552859", "3298306 158 18193278717730201405", "3421961 26 18412541011664779409", "4280585 95 18263917757058356890", "484989 97 18261971742359152874", "5309563 4 18412543176143452966", "532947 4 18338517546549429266", "57307002 85 17097784731744526065", "59755656 215 18337107985485714148", "6669772 16 18198345259248826556", "6823239 73 18408315584205329507", "9709674 26 18334851775721518195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54234, 10, -2 }, { 1285, 10, -2 }, { 562, 10, -2 }, { 12, 10, -1 }, { 1393, 10, -2 }, { 31, 10, -2 }, { 18, 10, -2 }, { -824, 10, -2 }, { 338, 10, -2 }, { -633, 10, -2 }, { -1, 10, 0 }, { -88, 10, -2 }, { -54, 10, -2 }, { 239, 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 { 113223, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3084, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 97, 2, 81, 132, 60, 105, 86, 82, 59, 102, 106, 15, 96, 30, 45, 27, 121, 103, 115, 108, 136, 134, 101, 128, 87, 26, 110, 130, 55, 25, 6, 50, 118, 31, 122, 65, 91, 79, 33, 5, 72, 41, 93, 53, 61, 36, 138, 17, 98, 137, 125, 19, 32, 133, 14, 48, 116, 131, 119, 38, 54, 8, 58, 37, 28, 66, 63, 107, 135, 68, 42, 16, 124, 129, 52, 109, 49, 88, 57, 74, 39, 62, 85, 69, 89, 21, 70, 71, 10, 20, 18, 51, 4, 123, 35, 111, 94, 126, 83, 13, 104, 34, 22, 75, 90, 117, 84, 100, 7, 67, 114, 120, 40, 80, 76, 78, 24, 139, 43, 73, 99, 46, 77, 95, 47, 29, 56, 64, 127, 12, 9, 113, 11, 44, 23, 112, 3, 92 } } } } }, 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 { "30", "1 -0.18", "10 0.37", "12 0.28", "15 0.26", "16 0.11", "17 0.72", "18 0.23", "19 0.41", "2 -0.68", "20 0.04", "23 0.1", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "3 -0.87", "35 0.4", "4 0.05", "43 0.15", "5 -0.57", "50 0.4", "51 0.4", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.62", "7 -0.57", "8 -0.6" } }, { 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 { 8, 10, 0 } }, { 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 8 cation", "1 8 donor", "3 11 13 14 hydrophobe", "3 15 21 22 hydrophobe", "3 4 7 20 cation", "4 3 5 6 17 cation", "5 4 7 16 18 20 rings", "6 23 24 25 26 27 28 rings", "6 5 6 16 17 18 19 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }