PC-Compounds ::= { { id { id cid 60186876 }, 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, 71, 72 }, element { s, f, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 38, 39, 40, 40, 41 }, aid2 { 4, 5, 9, 27, 39, 23, 60, 24, 29, 38, 15, 18, 24, 19, 20, 17, 22, 53, 24, 32, 59, 13, 14, 15, 16, 19, 42, 43, 20, 44, 45, 46, 47, 17, 21, 18, 23, 48, 49, 50, 51, 52, 22, 25, 26, 54, 55, 28, 56, 29, 57, 30, 31, 29, 58, 33, 61, 34, 62, 36, 37, 35, 63, 35, 64, 65, 39, 66, 40, 67, 68, 69, 70, 41, 41, 71, 72 }, order { double, double, 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, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, 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 } }, stereo { tetrahedral { center 18, above 8, top 17, bottom 23, below 48, parity clockwise, 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, 71, 72 }, conformers { { x { { 13857, 10, -4 }, { 67437, 10, -4 }, { -25953, 10, -4 }, { 1425, 10, -3 }, { 11544, 10, -4 }, { 5827, 10, -4 }, { -79411, 10, -4 }, { -2749, 10, -4 }, { 27, 10, -2 }, { -39738, 10, -4 }, { 19759, 10, -4 }, { -11858, 10, -4 }, { -7459, 10, -4 }, { -12523, 10, -4 }, { -1464, 10, -4 }, { -2537, 10, -3 }, { -2658, 10, -3 }, { -15662, 10, -4 }, { 4869, 10, -4 }, { 126, 10, -4 }, { -38506, 10, -4 }, { -47242, 10, -4 }, { -16169, 10, -4 }, { 7659, 10, -4 }, { -43929, 10, -4 }, { -61002, 10, -4 }, { 28922, 10, -4 }, { -57666, 10, -4 }, { -66071, 10, -4 }, { 33596, 10, -4 }, { 36144, 10, -4 }, { 32802, 10, -4 }, { 45492, 10, -4 }, { 48041, 10, -4 }, { 52716, 10, -4 }, { 43916, 10, -4 }, { 34538, 10, -4 }, { -87495, 10, -4 }, { 56765, 10, -4 }, { 47387, 10, -4 }, { 585, 10, -2 }, { -5598, 10, -4 }, { -15667, 10, -4 }, { -20914, 10, -4 }, { -14476, 10, -4 }, { -3303, 10, -4 }, { 8705, 10, -4 }, { -16831, 10, -4 }, { 1364, 10, -3 }, { 6477, 10, -4 }, { -1518, 10, -4 }, { 8656, 10, -4 }, { -43406, 10, -4 }, { -18646, 10, -4 }, { -6565, 10, -4 }, { -37612, 10, -4 }, { -66989, 10, -4 }, { -61723, 10, -4 }, { 19505, 10, -4 }, { -26078, 10, -4 }, { 28118, 10, -4 }, { 32696, 10, -4 }, { 49125, 10, -4 }, { 53665, 10, -4 }, { 6197, 10, -3 }, { 42649, 10, -4 }, { 26318, 10, -4 }, { -97806, 10, -4 }, { -84736, 10, -4 }, { -87414, 10, -4 }, { 48751, 10, -4 }, { 68506, 10, -4 } }, y { { -42992, 10, -4 }, { 13817, 10, -4 }, { 4296, 10, -3 }, { -47494, 10, -4 }, { -5229, 10, -3 }, { 37417, 10, -4 }, { -7457, 10, -4 }, { 19137, 10, -4 }, { -30047, 10, -4 }, { 19425, 10, -4 }, { 19353, 10, -4 }, { -4679, 10, -4 }, { -9771, 10, -4 }, { -16687, 10, -4 }, { 5665, 10, -4 }, { 231, 10, -3 }, { 16063, 10, -4 }, { 26064, 10, -4 }, { -18797, 10, -4 }, { -25245, 10, -4 }, { -2781, 10, -4 }, { 8152, 10, -4 }, { 3274, 10, -3 }, { 26227, 10, -4 }, { -15546, 10, -4 }, { 6915, 10, -4 }, { -34413, 10, -4 }, { -16936, 10, -4 }, { -5857, 10, -4 }, { -33322, 10, -4 }, { -28705, 10, -4 }, { 24863, 10, -4 }, { -26525, 10, -4 }, { -21908, 10, -4 }, { -2082, 10, -3 }, { 1646, 10, -3 }, { 38694, 10, -4 }, { 4285, 10, -4 }, { 21886, 10, -4 }, { 44122, 10, -4 }, { 35718, 10, -4 }, { -1322, 10, -4 }, { -1549, 10, -3 }, { -23241, 10, -4 }, { -13168, 10, -4 }, { 7211, 10, -4 }, { 1819, 10, -4 }, { 33753, 10, -4 }, { -12939, 10, -4 }, { -22705, 10, -4 }, { -33749, 10, -4 }, { -19547, 10, -4 }, { 2884, 10, -3 }, { 25661, 10, -4 }, { 37432, 10, -4 }, { -24367, 10, -4 }, { 15937, 10, -4 }, { -26818, 10, -4 }, { 9226, 10, -4 }, { 47109, 10, -4 }, { -37655, 10, -4 }, { -29409, 10, -4 }, { -2566, 10, -3 }, { -17461, 10, -4 }, { -15513, 10, -4 }, { 5707, 10, -4 }, { 45703, 10, -4 }, { 1166, 10, -4 }, { 11327, 10, -4 }, { 8935, 10, -4 }, { 54887, 10, -4 }, { 39939, 10, -4 } }, z { { -2137, 10, -4 }, { -5835, 10, -4 }, { 1843, 10, -3 }, { -1588, 10, -3 }, { 8703, 10, -4 }, { -8481, 10, -4 }, { -762, 10, -3 }, { 2849, 10, -4 }, { -823, 10, -4 }, { 1776, 10, -4 }, { -4252, 10, -4 }, { 3332, 10, -4 }, { -10647, 10, -4 }, { 13151, 10, -4 }, { 8975, 10, -4 }, { 2221, 10, -4 }, { 3193, 10, -4 }, { 5036, 10, -4 }, { -10346, 10, -4 }, { 13045, 10, -4 }, { -553, 10, -4 }, { -581, 10, -4 }, { 18766, 10, -4 }, { -3617, 10, -4 }, { -323, 10, -3 }, { -2867, 10, -4 }, { 118, 10, -3 }, { -5549, 10, -4 }, { -5324, 10, -4 }, { 14278, 10, -4 }, { -9301, 10, -4 }, { -4402, 10, -4 }, { 16896, 10, -4 }, { -6684, 10, -4 }, { 6415, 10, -4 }, { -5066, 10, -4 }, { -388, 10, -3 }, { -7254, 10, -4 }, { -5209, 10, -4 }, { -402, 10, -3 }, { -4687, 10, -4 }, { -174, 10, -2 }, { -15185, 10, -4 }, { 10616, 10, -4 }, { 23363, 10, -4 }, { 197, 10, -2 }, { 8472, 10, -4 }, { -271, 10, -3 }, { -7506, 10, -4 }, { -2045, 10, -3 }, { 19742, 10, -4 }, { 16834, 10, -4 }, { 2094, 10, -4 }, { 26753, 10, -4 }, { 21162, 10, -4 }, { -3633, 10, -4 }, { -2681, 10, -4 }, { -7575, 10, -4 }, { -4581, 10, -4 }, { 27222, 10, -4 }, { 22598, 10, -4 }, { -19577, 10, -4 }, { 27094, 10, -4 }, { -14842, 10, -4 }, { 845, 10, -3 }, { -5506, 10, -4 }, { -3092, 10, -4 }, { -922, 10, -3 }, { -15177, 10, -4 }, { 2663, 10, -4 }, { -3552, 10, -4 }, { -4782, 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 "039660FC00000001" }, { 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 { 1087194, 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 { 76319, 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 { "10050765 1 18337953373491087013", "10290309 65 17831878106129638408", "10675989 125 18409730685513306724", "11135609 187 18337389460652419681", "11135926 11 18411136970446150205", "11227688 84 18053653957667403399", "11763715 3 17617401488232070519", "12440605 4 18198362688305566945", "12522641 33 18335982072688643005", "12977781 61 17532109326518087787", "1361 2 18409448085756565002", "13617811 41 18340761636992621552", "14028597 1 17844834610118771433", "14117953 113 18410575098624063030", "14725015 67 18188481377390716986", "14784336 7 18201156649840123073", "14918310 93 18040424495346459700", "15001296 14 18408601487272469774", "15082195 135 18339928121437643998", "15320467 1 18410015468422106292", "15351339 4 18411985754477950568", "15400415 2 18265617774193221900", "15439362 3 18335698365061836389", "15444296 7 18060408119392759606", "15815584 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}, { -459, 10, -2 }, { -44, 10, -1 }, { -1126, 10, -2 }, { 51, 10, -2 }, { -25, 10, -2 }, { 28, 10, -2 }, { -254, 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 { 1721657, 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 { 4364, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 119, 89, 81, 97, 91, 76, 44, 99, 116, 13, 31, 80, 75, 100, 110, 63, 43, 30, 49, 101, 66, 57, 71, 108, 98, 96, 23, 26, 9, 79, 94, 114, 74, 17, 123, 107, 58, 53, 122, 46, 45, 115, 33, 70, 113, 40, 117, 105, 104, 51, 68, 50, 15, 92, 59, 47, 3, 102, 106, 29, 87, 8, 56, 86, 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0.15", "72 0.15", "8 -0.66", "9 -0.85" } }, { 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 { 86, 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 { "15", "1 10 cation", "1 10 donor", "1 11 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 10 16 17 21 22 rings", "6 21 22 25 26 28 29 rings", "6 27 30 31 33 34 35 rings", "6 32 36 37 39 40 41 rings", "6 8 12 15 16 17 18 rings", "6 9 12 13 14 19 20 rings" } } }, count { heavy-atom 41, 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 } } }