PC-Compounds ::= { { id { id cid 68740356 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 11, 25, 7, 8, 11, 9, 10, 12, 12, 20, 21, 25, 59, 9, 36, 37, 10, 38, 39, 40, 41, 42, 43, 13, 14, 15, 44, 45, 16, 46, 23, 24, 17, 47, 20, 25, 19, 21, 48, 49, 22, 50, 51, 52, 53, 54, 26, 55, 56, 27, 57, 28, 58, 30, 31, 29, 60, 29, 61, 32, 33, 62, 34, 63, 64, 65, 66, 35, 67, 35, 68, 69 }, order { double, double, 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, double, single, double, single, single, single, double, 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, single, double, single, single, single, single, double, 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, 66, 67, 68, 69 }, conformers { { x { { -60095, 10, -4 }, { 44492, 10, -4 }, { -39892, 10, -4 }, { -1224, 10, -3 }, { 10507, 10, -4 }, { 48778, 10, -4 }, { -32095, 10, -4 }, { -32687, 10, -4 }, { -17089, 10, -4 }, { -21555, 10, -4 }, { -53496, 10, -4 }, { 954, 10, -4 }, { -60184, 10, -4 }, { 3431, 10, -4 }, { -74584, 10, -4 }, { 16556, 10, -4 }, { 2666, 10, -3 }, { 72023, 10, -4 }, { 71147, 10, -4 }, { 23145, 10, -4 }, { 62663, 10, -4 }, { 80564, 10, -4 }, { -84292, 10, -4 }, { -78303, 10, -4 }, { 40464, 10, -4 }, { 79566, 10, -4 }, { -97717, 10, -4 }, { -91729, 10, -4 }, { -101437, 10, -4 }, { 87822, 10, -4 }, { 70378, 10, -4 }, { -115795, 10, -4 }, { 86891, 10, -4 }, { 69446, 10, -4 }, { 77703, 10, -4 }, { -34121, 10, -4 }, { -35489, 10, -4 }, { -28522, 10, -4 }, { -39649, 10, -4 }, { -11914, 10, -4 }, { -1496, 10, -3 }, { -16416, 10, -4 }, { -25923, 10, -4 }, { -59281, 10, -4 }, { -55168, 10, -4 }, { -4321, 10, -4 }, { 1871, 10, -3 }, { 82314, 10, -4 }, { 69632, 10, -4 }, { 73643, 10, -4 }, { 60862, 10, -4 }, { 30416, 10, -4 }, { 63971, 10, -4 }, { 64981, 10, -4 }, { 90927, 10, -4 }, { 78275, 10, -4 }, { -81518, 10, -4 }, { -70835, 10, -4 }, { 4499, 10, -3 }, { -105187, 10, -4 }, { -94499, 10, -4 }, { 95006, 10, -4 }, { 63877, 10, -4 }, { -118304, 10, -4 }, { -117975, 10, -4 }, { -122341, 10, -4 }, { 93315, 10, -4 }, { 62287, 10, -4 }, { 76974, 10, -4 } }, y { { 509, 10, -4 }, { 38416, 10, -4 }, { 2548, 10, -4 }, { 1102, 10, -3 }, { 6674, 10, -4 }, { 22216, 10, -4 }, { 1549, 10, -4 }, { 7056, 10, -4 }, { 151, 10, -4 }, { 16917, 10, -4 }, { -415, 10, -4 }, { 15419, 10, -4 }, { -5055, 10, -4 }, { 2864, 10, -3 }, { -8266, 10, -4 }, { 33178, 10, -4 }, { 24479, 10, -4 }, { 17935, 10, -4 }, { 2772, 10, -4 }, { 11445, 10, -4 }, { 25607, 10, -4 }, { -4599, 10, -4 }, { 1644, 10, -4 }, { -21175, 10, -4 }, { 28918, 10, -4 }, { -19551, 10, -4 }, { -1355, 10, -4 }, { -24173, 10, -4 }, { -14264, 10, -4 }, { -26153, 10, -4 }, { -26787, 10, -4 }, { -17467, 10, -4 }, { -3999, 10, -3 }, { -40623, 10, -4 }, { -47224, 10, -4 }, { 10685, 10, -4 }, { -6918, 10, -4 }, { -1902, 10, -4 }, { 11606, 10, -4 }, { 21, 10, -3 }, { -9443, 10, -4 }, { 19558, 10, -4 }, { 26039, 10, -4 }, { 2718, 10, -4 }, { -1404, 10, -3 }, { 35643, 10, -4 }, { 43535, 10, -4 }, { 21263, 10, -4 }, { 20375, 10, -4 }, { 276, 10, -4 }, { -648, 10, -4 }, { 3928, 10, -4 }, { 36375, 10, -4 }, { 23381, 10, -4 }, { -141, 10, -3 }, { -1902, 10, -4 }, { 11742, 10, -4 }, { -28982, 10, -4 }, { 14863, 10, -4 }, { 6456, 10, -4 }, { -34262, 10, -4 }, { -20622, 10, -4 }, { -21754, 10, -4 }, { -15668, 10, -4 }, { -27932, 10, -4 }, { -11323, 10, -4 }, { -4513, 10, -3 }, { -46257, 10, -4 }, { -57997, 10, -4 } }, z { { -14577, 10, -4 }, { -6091, 10, -4 }, { -3279, 10, -4 }, { -203, 10, -3 }, { 2599, 10, -4 }, { 9937, 10, -4 }, { 9079, 10, -4 }, { -15158, 10, -4 }, { 6513, 10, -4 }, { -11687, 10, -4 }, { -42, 10, -2 }, { -128, 10, -3 }, { 8508, 10, -4 }, { -4605, 10, -4 }, { 6007, 10, -4 }, { -3904, 10, -4 }, { 44, 10, -4 }, { 2798, 10, -4 }, { 4775, 10, -4 }, { 3162, 10, -4 }, { 12079, 10, -4 }, { -4781, 10, -4 }, { 7464, 10, -4 }, { 2251, 10, -4 }, { 875, 10, -4 }, { -3161, 10, -4 }, { 5162, 10, -4 }, { -5, 10, -3 }, { 1404, 10, -4 }, { 5939, 10, -4 }, { -10762, 10, -4 }, { -1049, 10, -4 }, { 7439, 10, -4 }, { -9263, 10, -4 }, { -163, 10, -4 }, { 14801, 10, -4 }, { 15091, 10, -4 }, { -19928, 10, -4 }, { -22284, 10, -4 }, { 16183, 10, -4 }, { 1644, 10, -4 }, { -21012, 10, -4 }, { -7438, 10, -4 }, { 16183, 10, -4 }, { 12265, 10, -4 }, { -7511, 10, -4 }, { -6391, 10, -4 }, { 4606, 10, -4 }, { -7628, 10, -4 }, { 15165, 10, -4 }, { 3086, 10, -4 }, { 6049, 10, -4 }, { 1056, 10, -3 }, { 22549, 10, -4 }, { -3075, 10, -4 }, { -15171, 10, -4 }, { 1037, 10, -3 }, { 1064, 10, -4 }, { 1581, 10, -3 }, { 6308, 10, -4 }, { -2992, 10, -4 }, { 11931, 10, -4 }, { -1787, 10, -3 }, { -11549, 10, -4 }, { 1337, 10, -4 }, { 5228, 10, -4 }, { 14528, 10, -4 }, { -15177, 10, -4 }, { 1006, 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 "0418E50400000001" }, { 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 { 968215, 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 { 40597, 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 { "10168742 298 16588024610715419923", "10209105 3 18335980883467686621", "10533779 1 10737584838795460806", "10533779 47 18409738382775235961", "11103572 95 18341894159670274323", "11146346 77 18186805798996567586", "11408170 108 18409453596553176715", "11409948 35 18411136935426716857", "117089 54 18197499516475936278", "11828532 37 18260555507390734402", "12522641 24 17560798866859092256", "13553644 42 18042115475790590298", "14202775 3 18261959665428387139", "14344974 52 9079116653543432589", "14617042 71 9151170960955634554", "15145344 10 18335414630468755079", "15152005 1 18122628246371313862", "15247644 1 18338797949288854367", "15538507 75 18341618106160174449", "16067689 302 18411700976776961958", "19301679 30 18201162066390001240", "19841028 212 18412826884851726746", "20105231 36 18187361038680324682", "20165401 70 18342455954905038966", "2026 5 18336262349696895750", "20587220 46 18131919240063732470", "20771845 140 16702307845543824212", "20982279 24 17894927221750576067", "21362267 20 18196654215426256195", "21362267 313 18131360695939804417", "21792938 169 18341606057870061407", "21895431 317 18342458136231584031", "2835820 82 18411138009675254778", "2835820 83 18337673010889871962", "2851757 41 18340206277322539278", "353859 58 18045777880868784466", "3918712 181 9078820889173793662", "45270241 37 18189340250691982332", "4561138 5 17774442801861902368", "57676310 1 18199744903577258790", "57676310 108 17416422974986294830", "6201320 215 17846504687268516897", "9937071 3 18335700576263158097" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68862, 10, -2 }, { 4192, 10, -2 }, { 524, 10, -2 }, { 106, 10, -2 }, { 5126, 10, -2 }, { 28, 10, -1 }, { -13, 10, -2 }, { 4708, 10, -2 }, { 437, 10, -2 }, { -1775, 10, -2 }, { -36, 10, -2 }, { -8, 10, -2 }, { -6, 10, -2 }, { 155, 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 { 1460248, 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 { 3813, 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, 69, 22, 116, 118, 50, 126, 133, 5, 59, 6, 108, 103, 105, 49, 114, 128, 80, 125, 54, 130, 140, 127, 96, 47, 143, 131, 67, 138, 24, 14, 82, 121, 122, 89, 71, 28, 129, 109, 124, 98, 139, 91, 93, 31, 142, 79, 78, 97, 34, 137, 111, 112, 41, 73, 88, 60, 51, 48, 39, 120, 136, 3, 95, 17, 16, 10, 77, 29, 113, 58, 19, 4, 75, 76, 23, 52, 62, 36, 15, 30, 70, 12, 57, 25, 119, 38, 84, 115, 43, 123, 81, 2, 99, 141, 42, 87, 110, 56, 63, 32, 101, 53, 135, 65, 33, 9, 66, 13, 94, 64, 92, 46, 21, 61, 68, 35, 132, 18, 26, 40, 85, 55, 107, 86, 72, 83, 27, 37, 104, 134, 74, 100, 8, 90, 102, 117, 20, 45, 11, 44, 7, 106 } } } } }, 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 { "46", "1 -0.57", "10 0.37", "11 0.57", "12 0.41", "13 0.2", "14 -0.15", "15 -0.14", "16 -0.15", "17 0.09", "2 -0.57", "20 0.16", "21 0.3", "22 0.14", "23 -0.15", "24 -0.15", "25 0.54", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.66", "30 -0.15", "31 -0.15", "32 0.14", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.84", "46 0.15", "47 0.15", "5 -0.62", "52 0.15", "57 0.15", "58 0.15", "59 0.37", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.3", "8 0.3", "9 0.37" } }, { 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 { 122, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 6 donor", "3 4 5 12 cation", "6 15 23 24 27 28 29 rings", "6 26 30 31 33 34 35 rings", "6 3 4 7 8 9 10 rings", "6 5 12 14 16 17 20 rings" } } }, count { heavy-atom 35, 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 2 } } }