PC-Compounds ::= { { id { id cid 60184466 }, 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, 66, 67, 68, 69, 70 }, element { o, o, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 24, 25, 25, 26, 26, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 23, 25, 59, 27, 30, 33, 10, 14, 23, 17, 18, 27, 15, 24, 53, 27, 31, 60, 10, 11, 12, 13, 35, 36, 15, 21, 17, 37, 38, 18, 39, 40, 15, 25, 41, 19, 20, 22, 42, 43, 44, 45, 46, 20, 47, 48, 49, 50, 24, 26, 23, 51, 52, 28, 54, 55, 29, 56, 30, 57, 30, 58, 32, 61, 62, 34, 63, 64, 65, 66, 67, 68, 69, 70 }, order { double, single, single, double, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 25, bottom 15, below 41, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -9662, 10, -4 }, { -49032, 10, -4 }, { 5146, 10, -3 }, { -13654, 10, -4 }, { -17375, 10, -4 }, { 30742, 10, -4 }, { -28537, 10, -4 }, { 50603, 10, -4 }, { 2247, 10, -4 }, { -524, 10, -3 }, { -8174, 10, -4 }, { 10093, 10, -4 }, { 12287, 10, -4 }, { -28116, 10, -4 }, { -2165, 10, -3 }, { -30551, 10, -4 }, { 22079, 10, -4 }, { 23882, 10, -4 }, { -24723, 10, -4 }, { -39525, 10, -4 }, { -6881, 10, -4 }, { -30913, 10, -4 }, { -18365, 10, -4 }, { -19796, 10, -4 }, { -36652, 10, -4 }, { 3932, 10, -4 }, { 44724, 10, -4 }, { -22405, 10, -4 }, { 1479, 10, -4 }, { -11515, 10, -4 }, { 64876, 10, -4 }, { 69121, 10, -4 }, { -27199, 10, -4 }, { 6244, 10, -3 }, { 1384, 10, -4 }, { -8617, 10, -4 }, { 3434, 10, -4 }, { 13888, 10, -4 }, { 16605, 10, -4 }, { 7149, 10, -4 }, { -34533, 10, -4 }, { -29262, 10, -4 }, { 188, 10, -2 }, { 27281, 10, -4 }, { 30838, 10, -4 }, { 20406, 10, -4 }, { -19067, 10, -4 }, { -21146, 10, -4 }, { -45887, 10, -4 }, { -4382, 10, -3 }, { -3192, 10, -3 }, { -39547, 10, -4 }, { -38559, 10, -4 }, { -31837, 10, -4 }, { -38751, 10, -4 }, { 142, 10, -2 }, { -3273, 10, -3 }, { 9885, 10, -4 }, { -54327, 10, -4 }, { 45226, 10, -4 }, { 67548, 10, -4 }, { 70106, 10, -4 }, { 66729, 10, -4 }, { 79998, 10, -4 }, { -27049, 10, -4 }, { -32987, 10, -4 }, { -31883, 10, -4 }, { 64498, 10, -4 }, { 51591, 10, -4 }, { 66245, 10, -4 } }, y { { 39616, 10, -4 }, { 18, 10, -2 }, { 3796, 10, -4 }, { -61793, 10, -4 }, { 18086, 10, -4 }, { 9818, 10, -4 }, { -16712, 10, -4 }, { 12667, 10, -4 }, { 2001, 10, -4 }, { 14396, 10, -4 }, { -8522, 10, -4 }, { 6069, 10, -4 }, { -3243, 10, -4 }, { 7847, 10, -4 }, { -5445, 10, -4 }, { 47905, 10, -4 }, { 1521, 10, -3 }, { 6392, 10, -4 }, { 50285, 10, -4 }, { 51513, 10, -4 }, { -2228, 10, -3 }, { 34075, 10, -4 }, { 30941, 10, -4 }, { -27122, 10, -4 }, { 8031, 10, -4 }, { -31158, 10, -4 }, { 8419, 10, -4 }, { -40317, 10, -4 }, { -44377, 10, -4 }, { -48886, 10, -4 }, { 11942, 10, -4 }, { -129, 10, -3 }, { -65803, 10, -4 }, { -3858, 10, -4 }, { 23046, 10, -4 }, { 12143, 10, -4 }, { 10896, 10, -4 }, { -2979, 10, -4 }, { -12774, 10, -4 }, { -529, 10, -3 }, { 9797, 10, -4 }, { 55482, 10, -4 }, { 25131, 10, -4 }, { 16638, 10, -4 }, { 1876, 10, -4 }, { 15749, 10, -4 }, { 59396, 10, -4 }, { 41807, 10, -4 }, { 43845, 10, -4 }, { 61456, 10, -4 }, { 26845, 10, -4 }, { 33082, 10, -4 }, { -17267, 10, -4 }, { 2802, 10, -4 }, { 18316, 10, -4 }, { -27912, 10, -4 }, { -43172, 10, -4 }, { -5112, 10, -3 }, { 207, 10, -3 }, { 16945, 10, -4 }, { 20282, 10, -4 }, { 13405, 10, -4 }, { -9565, 10, -4 }, { -127, 10, -3 }, { -76354, 10, -4 }, { -65154, 10, -4 }, { -60288, 10, -4 }, { 4281, 10, -4 }, { -4868, 10, -4 }, { -13145, 10, -4 } }, z { { -2657, 10, -4 }, { -16138, 10, -4 }, { -17593, 10, -4 }, { 10768, 10, -4 }, { -6962, 10, -4 }, { -9013, 10, -4 }, { -665, 10, -4 }, { 3535, 10, -4 }, { -8466, 10, -4 }, { -14537, 10, -4 }, { -4876, 10, -4 }, { 4273, 10, -4 }, { -19055, 10, -4 }, { -6306, 10, -4 }, { -4142, 10, -4 }, { 11646, 10, -4 }, { 1568, 10, -4 }, { -21495, 10, -4 }, { 25268, 10, -4 }, { 23121, 10, -4 }, { -985, 10, -4 }, { 6216, 10, -4 }, { -1549, 10, -4 }, { 1382, 10, -4 }, { -18985, 10, -4 }, { 975, 10, -4 }, { -8322, 10, -4 }, { 528, 10, -3 }, { 4884, 10, -4 }, { 6957, 10, -4 }, { 5733, 10, -4 }, { 11989, 10, -4 }, { 12732, 10, -4 }, { 25421, 10, -4 }, { -15412, 10, -4 }, { -24742, 10, -4 }, { 11539, 10, -4 }, { 9217, 10, -4 }, { -15857, 10, -4 }, { -28535, 10, -4 }, { 2336, 10, -4 }, { 4005, 10, -4 }, { -1712, 10, -4 }, { 11025, 10, -4 }, { -28643, 10, -4 }, { -26007, 10, -4 }, { 26791, 10, -4 }, { 30981, 10, -4 }, { 27366, 10, -4 }, { 23239, 10, -4 }, { 14387, 10, -4 }, { -448, 10, -4 }, { 535, 10, -4 }, { -27323, 10, -4 }, { -22113, 10, -4 }, { -39, 10, -3 }, { 6863, 10, -4 }, { 6332, 10, -4 }, { -24289, 10, -4 }, { 10929, 10, -4 }, { 12313, 10, -4 }, { -378, 10, -3 }, { 5206, 10, -4 }, { 13342, 10, -4 }, { 15657, 10, -4 }, { 3455, 10, -4 }, { 20956, 10, -4 }, { 32446, 10, -4 }, { 24385, 10, -4 }, { 29793, 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 "0396579200000001" }, { 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 { 817307, 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 { 66147, 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 { "10074138 170 18411982468289937944", "10622 236 17533199003130282026", "11049842 53 18119834447041967590", "12293681 160 18268408244883906557", "12788726 201 18271515451363467161", "12988421 55 18194393395220659924", "13140716 1 18123762112386578781", "13540713 5 17696736776316291861", "140371 6 18340782540529639309", "14565420 104 17839195016984865473", "14705955 166 17987494014618772672", "14866123 147 18189894408456743459", "15927050 60 18052555278561220967", "16096371 109 17762342409666986960", "19319366 153 17981057314304015901", "20739085 24 15967103650207713701", "21033650 10 17987536856843976284", "21639891 77 18194118757852340491", "283562 15 18341045242853093205", "376196 1 17701542801364407836", "6058803 2 17623272889826581653", "6697151 62 17693084580424139503", "70251023 43 17249487743578917891", "79837 15 18410016507366251106", "9981440 41 18261954042460861409" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6563, 10, -1 }, { 1078, 10, -2 }, { 925, 10, -2 }, { 206, 10, -2 }, { 2319, 10, -2 }, { 1252, 10, -2 }, { -33, 10, -2 }, { -1156, 10, -2 }, { -417, 10, -2 }, { -1371, 10, -2 }, { -798, 10, -2 }, { 22, 10, -2 }, { -159, 10, -2 }, { -215, 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 { 1397571, 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 { 3636, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 6, 9, 2, 5, 4, 11, 12, 8, 13, 14, 10, 3 } } } } }, 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 { "40", "1 -0.57", "10 0.3", "11 -0.18", "14 0.48", "15 -0.33", "16 -0.19", "17 0.3", "18 0.3", "19 -0.2", "2 -0.68", "20 -0.2", "22 0.16", "23 0.57", "24 -0.15", "25 0.28", "26 -0.15", "27 0.69", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.3", "33 0.28", "4 -0.36", "42 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.66", "50 0.1", "53 0.27", "56 0.15", "57 0.15", "58 0.15", "59 0.4", "6 -0.66", "60 0.37", "7 0.03", "8 -0.73", "9 0.18" } }, { 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 { 112, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 34 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "5 7 11 15 21 24 rings", "6 21 24 26 28 29 30 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 17 18 rings" } } }, count { heavy-atom 34, 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 2 } } }