PC-Compounds ::= { { id { id cid 68739612 }, 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 }, element { 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 12, 25, 32, 33, 8, 9, 12, 10, 11, 13, 13, 21, 25, 28, 55, 10, 35, 36, 11, 37, 38, 39, 40, 41, 42, 14, 16, 15, 43, 44, 18, 19, 17, 45, 20, 47, 22, 46, 24, 48, 21, 25, 49, 23, 26, 24, 27, 50, 30, 51, 31, 54, 29, 52, 53, 32, 56, 57, 31, 58, 59, 60, 61, 34, 62, 63, 64, 65, 66 }, order { double, double, 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, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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, 66 }, conformers { { x { { -40502, 10, -4 }, { 67204, 10, -4 }, { 90762, 10, -4 }, { -21082, 10, -4 }, { 7016, 10, -4 }, { 25847, 10, -4 }, { 70388, 10, -4 }, { -15028, 10, -4 }, { -12779, 10, -4 }, { -137, 10, -3 }, { 95, 10, -3 }, { -3376, 10, -3 }, { 20894, 10, -4 }, { -39299, 10, -4 }, { -53084, 10, -4 }, { 28732, 10, -4 }, { 4254, 10, -3 }, { -64175, 10, -4 }, { -54831, 10, -4 }, { 48011, 10, -4 }, { 39311, 10, -4 }, { -77177, 10, -4 }, { -78954, 10, -4 }, { -67676, 10, -4 }, { 62391, 10, -4 }, { -88454, 10, -4 }, { -91956, 10, -4 }, { 84819, 10, -4 }, { 89922, 10, -4 }, { -101299, 10, -4 }, { -103047, 10, -4 }, { 85713, 10, -4 }, { 87163, 10, -4 }, { 92809, 10, -4 }, { -14002, 10, -4 }, { -2152, 10, -3 }, { -17446, 10, -4 }, { -11713, 10, -4 }, { 3327, 10, -4 }, { -258, 10, -3 }, { -57, 10, -4 }, { 7175, 10, -4 }, { -32701, 10, -4 }, { -39587, 10, -4 }, { 24466, 10, -4 }, { -62709, 10, -4 }, { 4867, 10, -3 }, { -46269, 10, -4 }, { 4291, 10, -3 }, { -68805, 10, -4 }, { -87327, 10, -4 }, { 88458, 10, -4 }, { 88532, 10, -4 }, { -93559, 10, -4 }, { 66066, 10, -4 }, { 86325, 10, -4 }, { 100866, 10, -4 }, { -109937, 10, -4 }, { -113049, 10, -4 }, { 7479, 10, -3 }, { 89736, 10, -4 }, { 76249, 10, -4 }, { 91211, 10, -4 }, { 103712, 10, -4 }, { 88953, 10, -4 }, { 9022, 10, -3 } }, y { { -12756, 10, -4 }, { -20222, 10, -4 }, { 27606, 10, -4 }, { -11799, 10, -4 }, { -13381, 10, -4 }, { -14246, 10, -4 }, { -9534, 10, -4 }, { -23434, 10, -4 }, { -5805, 10, -4 }, { -19889, 10, -4 }, { -1981, 10, -4 }, { -747, 10, -3 }, { -13832, 10, -4 }, { 4464, 10, -4 }, { 7703, 10, -4 }, { -13824, 10, -4 }, { -14269, 10, -4 }, { 1868, 10, -4 }, { 16523, 10, -4 }, { -14703, 10, -4 }, { -14672, 10, -4 }, { 4794, 10, -4 }, { 13764, 10, -4 }, { 19543, 10, -4 }, { -15175, 10, -4 }, { -987, 10, -4 }, { 16687, 10, -4 }, { -9019, 10, -4 }, { 3672, 10, -4 }, { 2032, 10, -4 }, { 10852, 10, -4 }, { 16337, 10, -4 }, { 39783, 10, -4 }, { 51369, 10, -4 }, { -31199, 10, -4 }, { -27416, 10, -4 }, { 298, 10, -3 }, { -13317, 10, -4 }, { -29115, 10, -4 }, { -13117, 10, -4 }, { 637, 10, -3 }, { 1507, 10, -4 }, { 13083, 10, -4 }, { 2341, 10, -4 }, { -13702, 10, -4 }, { -5038, 10, -4 }, { -14574, 10, -4 }, { 21115, 10, -4 }, { -14956, 10, -4 }, { 26461, 10, -4 }, { -7909, 10, -4 }, { -17786, 10, -4 }, { -9681, 10, -4 }, { 23553, 10, -4 }, { -5018, 10, -4 }, { 4182, 10, -4 }, { 3335, 10, -4 }, { -2508, 10, -4 }, { 13197, 10, -4 }, { 17046, 10, -4 }, { 16258, 10, -4 }, { 40628, 10, -4 }, { 39971, 10, -4 }, { 50618, 10, -4 }, { 51262, 10, -4 }, { 60925, 10, -4 } }, z { { -8514, 10, -4 }, { -14864, 10, -4 }, { -1533, 10, -4 }, { 4172, 10, -4 }, { 2102, 10, -4 }, { -12221, 10, -4 }, { 5466, 10, -4 }, { -2255, 10, -4 }, { 14636, 10, -4 }, { -8093, 10, -4 }, { 9112, 10, -4 }, { 361, 10, -4 }, { 351, 10, -4 }, { 7724, 10, -4 }, { 2882, 10, -4 }, { 11778, 10, -4 }, { 10199, 10, -4 }, { 9013, 10, -4 }, { -7741, 10, -4 }, { -2576, 10, -4 }, { -1336, 10, -3 }, { 4582, 10, -4 }, { -622, 10, -3 }, { -12273, 10, -4 }, { -4553, 10, -4 }, { 10634, 10, -4 }, { -10652, 10, -4 }, { 4849, 10, -4 }, { -185, 10, -3 }, { 6102, 10, -4 }, { -4521, 10, -4 }, { 5506, 10, -4 }, { 4848, 10, -4 }, { -3093, 10, -4 }, { 5423, 10, -4 }, { -10115, 10, -4 }, { 1912, 10, -3 }, { 22558, 10, -4 }, { -11719, 10, -4 }, { -16641, 10, -4 }, { 2065, 10, -4 }, { 17425, 10, -4 }, { 6184, 10, -4 }, { 18475, 10, -4 }, { 21755, 10, -4 }, { 17302, 10, -4 }, { 19157, 10, -4 }, { -12612, 10, -4 }, { -236, 10, -2 }, { -20595, 10, -4 }, { 18953, 10, -4 }, { -615, 10, -4 }, { 1513, 10, -3 }, { -18939, 10, -4 }, { 13456, 10, -4 }, { -12206, 10, -4 }, { -2498, 10, -4 }, { 1087, 10, -3 }, { -8045, 10, -4 }, { 6017, 10, -4 }, { 15703, 10, -4 }, { 5343, 10, -4 }, { 15029, 10, -4 }, { -3788, 10, -4 }, { -13341, 10, -4 }, { 1553, 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 "0418E21C00000006" }, { 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 { 958342, 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 { 45698, 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 { "10 15 18260546685295656771", "10076449 9 16702017548714797995", "10209105 3 9079125448665569161", "10299344 5 14476951260995331783", "10533779 1 18129658751563473584", "10674148 151 12822999903949938807", "11135609 127 18342455963900700726", "11211813 74 18413108377588463912", "11578821 258 18411700989282705080", "13740195 50 18113620097432038515", "14117953 113 14764626421675179490", "14251764 46 18341612581640598675", "14279260 333 8502657005283955147", "14344974 52 18411416224645037803", "14617042 71 18410014364468253384", "15183329 4 16773225190353073687", "15604295 49 18334855017800049405", "15840311 113 18335706036163564726", "16728433 110 18409450280891074105", "16993089 31 10663831775851200448", "17686467 74 17749393663981090045", "1818759 1 11671776074685317799", "20105231 36 10015571823574897253", "20501277 180 17988639770603108168", "20771845 171 17131561553421089790", "21057603 308 17844536703094123936", "21362267 2 18335689559857751380", "21585482 111 18338237193878845316", "21792934 111 17458064855007868564", "22224240 67 14779557760032857435", "249057 3 18131066030981019851", "335352 9 17346875637826964547", "3711267 37 18341059540134713265", "4258327 124 18059579122322342106", "437795 160 17385731330775111635", "439807 62 8430314641585990136", "4403749 210 18336270149104688058", "45270241 37 18343587326848370766", "5028188 123 17988918956799079357", "9937071 3 9871747984288853204" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66217, 10, -2 }, { 4145, 10, -2 }, { 359, 10, -2 }, { 121, 10, -2 }, { 64, 10, -2 }, { 555, 10, -2 }, { -6, 10, -2 }, { 3711, 10, -2 }, { -96, 10, -2 }, { 1376, 10, -2 }, { -62, 10, -2 }, { -43, 10, -2 }, { -23, 10, -2 }, { 213, 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 { 1407548, 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 { 3671, 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 { 6, 36, 57, 139, 81, 55, 116, 90, 76, 27, 122, 74, 109, 131, 75, 46, 56, 51, 24, 137, 115, 100, 98, 124, 45, 121, 23, 44, 138, 67, 49, 69, 70, 97, 125, 128, 77, 7, 144, 102, 93, 42, 95, 39, 12, 30, 63, 78, 43, 8, 142, 127, 9, 60, 110, 3, 38, 80, 33, 143, 18, 26, 130, 41, 89, 37, 108, 20, 92, 40, 123, 10, 34, 72, 71, 114, 113, 28, 135, 119, 48, 96, 83, 129, 105, 1, 58, 29, 140, 86, 53, 59, 16, 94, 107, 141, 134, 5, 146, 111, 87, 136, 22, 118, 66, 13, 120, 50, 19, 54, 85, 132, 112, 145, 35, 14, 126, 99, 68, 2, 84, 31, 79, 21, 73, 82, 47, 62, 15, 61, 104, 64, 133, 52, 11, 101, 117, 17, 88, 25, 65, 103, 91, 32, 106, 4 } } } } }, 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 { "41", "1 -0.57", "10 0.37", "11 0.37", "12 0.57", "13 0.41", "14 0.2", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 0.16", "24 -0.15", "25 0.54", "26 -0.15", "27 -0.15", "28 0.3", "3 -0.56", "30 -0.15", "31 -0.15", "32 0.28", "33 0.28", "4 -0.66", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "54 0.15", "55 0.37", "58 0.15", "59 0.15", "6 -0.62", "7 -0.73", "8 0.3", "9 0.3" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 7 donor", "3 5 6 13 cation", "6 15 18 19 22 23 24 rings", "6 22 23 26 27 30 31 rings", "6 4 5 8 9 10 11 rings", "6 6 13 16 17 20 21 rings" } } }, count { heavy-atom 34, 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 } } }