PC-Compounds ::= { { id { id cid 70458718 }, 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 }, element { s, o, o, o, o, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 3, 4, 26, 29, 19, 30, 9, 10, 13, 11, 12, 15, 27, 30, 54, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 14, 40, 41, 16, 42, 43, 17, 18, 19, 44, 45, 21, 46, 22, 47, 20, 23, 25, 24, 48, 24, 49, 27, 50, 51, 28, 52, 27, 28, 53, 55, 56, 57, 31, 58, 59, 60 }, order { double, double, single, single, double, 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, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -44809, 10, -4 }, { -18406, 10, -4 }, { -42808, 10, -4 }, { -41483, 10, -4 }, { -3715, 10, -3 }, { 20706, 10, -4 }, { 41412, 10, -4 }, { -41952, 10, -4 }, { 33661, 10, -4 }, { 22621, 10, -4 }, { 40426, 10, -4 }, { 29028, 10, -4 }, { 14093, 10, -4 }, { 7915, 10, -4 }, { 50973, 10, -4 }, { -2549, 10, -4 }, { 4699, 10, -3 }, { 6449, 10, -3 }, { -14585, 10, -4 }, { -22083, 10, -4 }, { 56525, 10, -4 }, { 74025, 10, -4 }, { -28549, 10, -4 }, { 70041, 10, -4 }, { -22627, 10, -4 }, { -36109, 10, -4 }, { -35563, 10, -4 }, { -29641, 10, -4 }, { -61915, 10, -4 }, { -42346, 10, -4 }, { -50333, 10, -4 }, { 32503, 10, -4 }, { 40314, 10, -4 }, { 28875, 10, -4 }, { 12955, 10, -4 }, { 34678, 10, -4 }, { 50285, 10, -4 }, { 31036, 10, -4 }, { 21972, 10, -4 }, { 6125, 10, -4 }, { 21049, 10, -4 }, { 3178, 10, -4 }, { 15547, 10, -4 }, { 2101, 10, -4 }, { -6308, 10, -4 }, { 36545, 10, -4 }, { 67812, 10, -4 }, { 53424, 10, -4 }, { 84553, 10, -4 }, { -27665, 10, -4 }, { 77465, 10, -4 }, { -17823, 10, -4 }, { -29921, 10, -4 }, { -46717, 10, -4 }, { -67927, 10, -4 }, { -64002, 10, -4 }, { -64231, 10, -4 }, { -45713, 10, -4 }, { -60577, 10, -4 }, { -50578, 10, -4 } }, y { { -24266, 10, -4 }, { 35372, 10, -4 }, { -28535, 10, -4 }, { -33244, 10, -4 }, { 6029, 10, -4 }, { 20265, 10, -4 }, { 607, 10, -4 }, { -8947, 10, -4 }, { 22834, 10, -4 }, { 12024, 10, -4 }, { 9748, 10, -4 }, { -1424, 10, -4 }, { 32851, 10, -4 }, { 39142, 10, -4 }, { -9596, 10, -4 }, { 30051, 10, -4 }, { -2294, 10, -3 }, { -642, 10, -3 }, { 27345, 10, -4 }, { 14587, 10, -4 }, { -33109, 10, -4 }, { -16587, 10, -4 }, { 8688, 10, -4 }, { -29932, 10, -4 }, { 8548, 10, -4 }, { -9285, 10, -4 }, { -3247, 10, -4 }, { -3388, 10, -4 }, { -19719, 10, -4 }, { -4174, 10, -4 }, { -13273, 10, -4 }, { 28864, 10, -4 }, { 28372, 10, -4 }, { 17279, 10, -4 }, { 10009, 10, -4 }, { 4897, 10, -4 }, { 12171, 10, -4 }, { -6782, 10, -4 }, { -7411, 10, -4 }, { 31114, 10, -4 }, { 39915, 10, -4 }, { 48603, 10, -4 }, { 41784, 10, -4 }, { 20612, 10, -4 }, { 3495, 10, -3 }, { -25788, 10, -4 }, { 3918, 10, -4 }, { -43502, 10, -4 }, { -14115, 10, -4 }, { 13823, 10, -4 }, { -37849, 10, -4 }, { 12996, 10, -4 }, { -7804, 10, -4 }, { -17767, 10, -4 }, { -28635, 10, -4 }, { -16058, 10, -4 }, { -12069, 10, -4 }, { -23182, 10, -4 }, { -14117, 10, -4 }, { -9184, 10, -4 } }, z { { -13046, 10, -4 }, { 32, 10, -2 }, { -26811, 10, -4 }, { -2096, 10, -4 }, { 30676, 10, -4 }, { 1386, 10, -4 }, { 2276, 10, -4 }, { 13116, 10, -4 }, { -5027, 10, -4 }, { 13382, 10, -4 }, { -9173, 10, -4 }, { 9856, 10, -4 }, { 4809, 10, -4 }, { -7697, 10, -4 }, { 1739, 10, -4 }, { -14202, 10, -4 }, { 2527, 10, -4 }, { 419, 10, -4 }, { -5283, 10, -4 }, { -7086, 10, -4 }, { 1997, 10, -4 }, { -113, 10, -4 }, { 3776, 10, -4 }, { 677, 10, -4 }, { -19647, 10, -4 }, { -10489, 10, -4 }, { 2074, 10, -4 }, { -2135, 10, -3 }, { -11432, 10, -4 }, { 26272, 10, -4 }, { 35266, 10, -4 }, { -14088, 10, -4 }, { 1737, 10, -4 }, { 20726, 10, -4 }, { 18161, 10, -4 }, { -17169, 10, -4 }, { -13303, 10, -4 }, { 19218, 10, -4 }, { 3952, 10, -4 }, { 12142, 10, -4 }, { 9521, 10, -4 }, { -4781, 10, -4 }, { -15089, 10, -4 }, { -17226, 10, -4 }, { -23263, 10, -4 }, { 3416, 10, -4 }, { -66, 10, -4 }, { 2581, 10, -4 }, { -1109, 10, -4 }, { 13233, 10, -4 }, { 264, 10, -4 }, { -28315, 10, -4 }, { -31267, 10, -4 }, { 11516, 10, -4 }, { -13364, 10, -4 }, { -1387, 10, -4 }, { -18873, 10, -4 }, { 35541, 10, -4 }, { 3153, 10, -3 }, { 45404, 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 "04331D5E00000004" }, { 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 { 877307, 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 { 50767, 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 { "10169797 241 18260261967739587472", "10305334 12 18200316520452007375", "10622 236 17770765004101701767", "10928967 22 18412270544826450862", "11135926 11 17972328571054289116", "11409948 35 17979346784520318791", "117089 54 18410575093696970118", "12107183 9 18343309137273727921", "12422481 6 17630898109890471374", "12633257 1 17346604075081144816", "13103583 49 17275102817216104616", "1361 4 18267861684895438758", "1361 87 17603870039399809819", "13690498 29 18113893810759416820", "14114206 34 17386558064197276708", "14251764 30 18411131438121818374", "14429380 30 18410005538304919374", "14480069 147 18186809045673791498", "14950920 106 17275095163330922480", "15183329 4 18411135819258368978", "15320294 125 17773898436077956723", "15361156 5 18187650180232103436", "15406563 47 17689431581947570230", "15510800 12 17967811695154726016", "15685185 35 8718535125948685839", "15803439 3 16958975434160136996", "16728300 4 18057887047264055567", "17852330 28 18041860453481248123", "19246450 95 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189, 10, -2 }, { 17, 10, -1 }, { -2113, 10, -2 }, { 13, 10, -1 }, { 143, 10, -2 }, { -13, 10, -1 }, { -627, 10, -2 }, { -104, 10, -2 }, { -97, 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 { 1254673, 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 { 3441, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 1, 62, 56, 43, 70, 10, 6, 52, 48, 38, 16, 61, 82, 46, 50, 65, 57, 87, 84, 19, 66, 45, 5, 30, 81, 7, 24, 37, 76, 47, 83, 69, 11, 58, 9, 85, 26, 55, 67, 71, 18, 29, 23, 73, 8, 88, 68, 32, 21, 53, 78, 64, 40, 3, 63, 59, 31, 79, 51, 41, 25, 15, 72, 2, 20, 35, 80, 60, 12, 54, 22, 49, 77, 36, 74, 14, 13, 75, 86, 34, 17, 44, 27, 42, 28, 39, 33 } } } } }, 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 { "39", "1 1.2", "10 0.27", "11 0.37", "12 0.37", "13 0.27", "15 0.1", "16 0.06", "17 -0.15", "18 -0.15", "19 0.42", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.01", "27 0.12", "28 -0.15", "29 0.11", "3 -0.65", "30 0.57", "31 0.06", "4 -0.65", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "6 -0.81", "7 -0.84", "8 -0.55", "9 0.27" } }, { 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 { 102, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "1 8 donor", "6 15 17 18 21 22 24 rings", "6 20 23 25 26 27 28 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 31, 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 6 } } }