PC-Compounds ::= { { id { id cid 70563010 }, 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 }, element { f, o, o, o, o, o, 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, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27 }, aid2 { 25, 11, 51, 15, 53, 21, 26, 57, 28, 8, 11, 13, 18, 9, 12, 29, 10, 17, 30, 15, 16, 31, 14, 21, 14, 32, 33, 15, 34, 35, 22, 36, 37, 20, 23, 24, 19, 38, 39, 40, 41, 42, 20, 43, 44, 25, 26, 45, 46, 47, 48, 49, 50, 27, 52, 28, 54, 55, 28, 56 }, order { single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 13, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 9, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 15, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 12, bottom 22, below 36, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 10, bottom 13, below 37, parity any, type tetrahedral }, tetrahedral { center 16, above 10, top 20, bottom 23, below 24, 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 }, conformers { { x { { 50758, 10, -4 }, { -32563, 10, -4 }, { 6036, 10, -4 }, { -54255, 10, -4 }, { -5886, 10, -3 }, { 61205, 10, -4 }, { -19649, 10, -4 }, { -1025, 10, -3 }, { 3648, 10, -4 }, { 10502, 10, -4 }, { -32667, 10, -4 }, { -18531, 10, -4 }, { -13321, 10, -4 }, { -332, 10, -2 }, { 989, 10, -4 }, { 25022, 10, -4 }, { 12364, 10, -4 }, { -21852, 10, -4 }, { 2631, 10, -3 }, { 32734, 10, -4 }, { -45061, 10, -4 }, { -39683, 10, -4 }, { 24566, 10, -4 }, { 32418, 10, -4 }, { 44272, 10, -4 }, { -45558, 10, -4 }, { 43929, 10, -4 }, { 50697, 10, -4 }, { -8613, 10, -4 }, { 2505, 10, -4 }, { 1203, 10, -3 }, { -17447, 10, -4 }, { -15316, 10, -4 }, { -12956, 10, -4 }, { -19325, 10, -4 }, { -38732, 10, -4 }, { 598, 10, -4 }, { 771, 10, -3 }, { 13131, 10, -4 }, { -26481, 10, -4 }, { -12548, 10, -4 }, { -28352, 10, -4 }, { 25777, 10, -4 }, { 32234, 10, -4 }, { -3397, 10, -3 }, { -40281, 10, -4 }, { -49859, 10, -4 }, { 19051, 10, -4 }, { 3468, 10, -3 }, { 19854, 10, -4 }, { -26137, 10, -4 }, { 2831, 10, -3 }, { 275, 10, -4 }, { -41532, 10, -4 }, { -39896, 10, -4 }, { 48657, 10, -4 }, { -5869, 10, -3 } }, y { { -18717, 10, -4 }, { -954, 10, -4 }, { 27767, 10, -4 }, { -2323, 10, -4 }, { 22764, 10, -4 }, { 4613, 10, -4 }, { 1294, 10, -4 }, { -1034, 10, -3 }, { -9148, 10, -4 }, { 4208, 10, -4 }, { -3507, 10, -4 }, { -22859, 10, -4 }, { 14137, 10, -4 }, { -18695, 10, -4 }, { 16464, 10, -4 }, { 5671, 10, -4 }, { -21334, 10, -4 }, { 2713, 10, -4 }, { -20164, 10, -4 }, { -7221, 10, -4 }, { 3657, 10, -4 }, { -27423, 10, -4 }, { 7586, 10, -4 }, { 17884, 10, -4 }, { -7284, 10, -4 }, { 1853, 10, -3 }, { 17718, 10, -4 }, { 4963, 10, -4 }, { -10219, 10, -4 }, { -9024, 10, -4 }, { 3375, 10, -4 }, { -25912, 10, -4 }, { -31297, 10, -4 }, { 13955, 10, -4 }, { 22937, 10, -4 }, { -20421, 10, -4 }, { 19222, 10, -4 }, { -30513, 10, -4 }, { -22424, 10, -4 }, { -6155, 10, -4 }, { 444, 10, -3 }, { 1122, 10, -3 }, { -20651, 10, -4 }, { -28843, 10, -4 }, { -27383, 10, -4 }, { -37812, 10, -4 }, { -24025, 10, -4 }, { -338, 10, -4 }, { 768, 10, -3 }, { 17086, 10, -4 }, { -6846, 10, -4 }, { 2768, 10, -3 }, { 35338, 10, -4 }, { 23901, 10, -4 }, { 21113, 10, -4 }, { 26891, 10, -4 }, { 32438, 10, -4 } }, z { { 5934, 10, -4 }, { 18005, 10, -4 }, { 4305, 10, -4 }, { -5974, 10, -4 }, { 4487, 10, -4 }, { 14245, 10, -4 }, { -3006, 10, -4 }, { 814, 10, -4 }, { -5543, 10, -4 }, { -867, 10, -4 }, { 4011, 10, -4 }, { -2133, 10, -4 }, { 2471, 10, -4 }, { 681, 10, -4 }, { -2818, 10, -4 }, { -7146, 10, -4 }, { -211, 10, -3 }, { -18316, 10, -4 }, { -8133, 10, -4 }, { -389, 10, -3 }, { -406, 10, -4 }, { 11385, 10, -4 }, { -22486, 10, -4 }, { -1785, 10, -4 }, { 2933, 10, -4 }, { 2372, 10, -4 }, { 5022, 10, -4 }, { 7948, 10, -4 }, { 11702, 10, -4 }, { -16431, 10, -4 }, { 10025, 10, -4 }, { -12608, 10, -4 }, { 4068, 10, -4 }, { 13444, 10, -4 }, { -57, 10, -4 }, { -8646, 10, -4 }, { -13397, 10, -4 }, { -5886, 10, -4 }, { 8789, 10, -4 }, { -22749, 10, -4 }, { -23789, 10, -4 }, { -20601, 10, -4 }, { -19068, 10, -4 }, { -5001, 10, -4 }, { 20722, 10, -4 }, { 7963, 10, -4 }, { 13557, 10, -4 }, { -27624, 10, -4 }, { -26757, 10, -4 }, { -2526, 10, -3 }, { 22271, 10, -4 }, { -4093, 10, -4 }, { 2292, 10, -4 }, { -6248, 10, -4 }, { 11341, 10, -4 }, { 8335, 10, -4 }, { 5466, 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 "0434B4C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 951135, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61001, 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 { "10366900 7 12175614079658031581", "10906281 52 18341345421747408212", "11405975 8 18186525414296340169", "12035758 1 18262250941213868945", "12236239 1 17560796615546908503", "12403260 363 18192427691646371111", "12403814 3 17749106712340451989", "12422481 6 18334011666399997564", "12553582 1 18268733708187623109", "12616971 3 17095528413198009285", "12633257 1 17167861993202375238", "12788726 201 17704082754391398064", "13140716 1 18409168796665130138", "13224815 77 18339089279774508262", "13583140 156 17988923422393961523", "13675066 3 18260269667803538902", "14341114 176 18410856543203829514", "15196674 1 18410576218640154510", "15238133 3 18337119972845023493", "15375358 24 18272091603887613863", "15788980 27 17167859794062906325", "17349148 13 18412257333227206878", "1813 80 17167859764652198476", "20511986 3 18058996316239135191", "20715895 44 18265614286689729301", "21033648 29 17823136723207832325", "21267235 1 18410865355743848630", "21421861 104 18041832901412710338", "21452121 103 18343581815893054814", "21859007 373 17606107386759736405", "23402539 116 18201147823734381940", "23559900 14 18269010716773133326", "26918003 58 18335416885278494464", "3004659 81 18187370930522724948", "335352 9 18338519642424924271", "34797466 226 15482390962214422920", "34934 24 18342453720967858143", "350125 39 18410013213606565036", "3680242 22 18335138631522098482", "392239 28 18413108389987887842", "4073 2 18187368770085928258", "4340502 62 18338806615603422985", "460360 51 18338255815743132641", "5104073 3 18408605876586433666", "59755656 215 18340493266509237470", "6004065 56 18130209563052345365", "653340 110 18124876750773730912", "9709674 26 18341901735923746351" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53961, 10, -2 }, { 1198, 10, -2 }, { 271, 10, -2 }, { 126, 10, -2 }, { 97, 10, -2 }, { 31, 10, -2 }, { 33, 10, -2 }, { -179, 10, -2 }, { -372, 10, -2 }, { -123, 10, -2 }, { -38, 10, -2 }, { 35, 10, -2 }, { -7, 10, -2 }, { 36, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1167836, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2973, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.15", "11 0.34", "15 0.28", "16 0.28", "19 0.14", "2 -0.68", "20 -0.28", "21 0.45", "24 -0.29", "25 0.16", "26 0.34", "27 -0.14", "28 0.54", "3 -0.68", "4 -0.57", "5 -0.68", "51 0.4", "52 0.15", "53 0.4", "56 0.15", "57 0.4", "6 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 34, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "5 7 8 11 12 14 rings", "6 16 20 24 25 27 28 rings", "6 7 8 9 10 13 15 rings", "6 9 10 16 17 19 20 rings" } } }, count { heavy-atom 28, atom-chiral 8, atom-chiral-def 6, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }