PC-Compounds ::= { { id { id cid 59265002 }, 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 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20 }, aid2 { 19, 8, 8, 21, 21, 7, 9, 25, 10, 12, 11, 13, 14, 16, 12, 22, 17, 18, 23, 15, 24, 19, 21, 20, 26, 18, 27, 28, 20, 29 }, order { double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 10, rtop 16, rbottom 14, parity opposite, type planar } }, 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 }, conformers { { x { { -52545, 10, -4 }, { 60476, 10, -4 }, { 44251, 10, -4 }, { -41918, 10, -4 }, { -46755, 10, -4 }, { 432, 10, -3 }, { -213, 10, -4 }, { 48564, 10, -4 }, { 17693, 10, -4 }, { -12783, 10, -4 }, { 26405, 10, -4 }, { 39691, 10, -4 }, { 22266, 10, -4 }, { -21138, 10, -4 }, { -34078, 10, -4 }, { -19396, 10, -4 }, { 44266, 10, -4 }, { 35553, 10, -4 }, { -40672, 10, -4 }, { -3233, 10, -3 }, { -41657, 10, -4 }, { 22837, 10, -4 }, { 15577, 10, -4 }, { -16845, 10, -4 }, { -887, 10, -4 }, { -13383, 10, -4 }, { 54547, 10, -4 }, { 39111, 10, -4 }, { -37087, 10, -4 } }, y { { -12679, 10, -4 }, { -7918, 10, -4 }, { -22367, 10, -4 }, { 23174, 10, -4 }, { 15004, 10, -4 }, { 5063, 10, -4 }, { -7596, 10, -4 }, { -10586, 10, -4 }, { 7792, 10, -4 }, { -8572, 10, -4 }, { -2664, 10, -4 }, { 55, 10, -4 }, { 20968, 10, -4 }, { 3206, 10, -4 }, { 1891, 10, -4 }, { -21825, 10, -4 }, { 13231, 10, -4 }, { 23687, 10, -4 }, { -11361, 10, -4 }, { -23096, 10, -4 }, { 14594, 10, -4 }, { -12933, 10, -4 }, { 29207, 10, -4 }, { 13147, 10, -4 }, { 12568, 10, -4 }, { -30524, 10, -4 }, { 15728, 10, -4 }, { 33948, 10, -4 }, { -32839, 10, -4 } }, z { { -4048, 10, -4 }, { -7681, 10, -4 }, { -4531, 10, -4 }, { 4932, 10, -4 }, { -1588, 10, -3 }, { 7938, 10, -4 }, { 8198, 10, -4 }, { -4775, 10, -4 }, { 4653, 10, -4 }, { 5235, 10, -4 }, { 1597, 10, -4 }, { -1668, 10, -4 }, { 4447, 10, -4 }, { 192, 10, -3 }, { -1105, 10, -4 }, { 5051, 10, -4 }, { -1875, 10, -4 }, { 1185, 10, -4 }, { -1287, 10, -4 }, { 2026, 10, -4 }, { -4331, 10, -4 }, { 1758, 10, -4 }, { 6802, 10, -4 }, { 1561, 10, -4 }, { 12335, 10, -4 }, { 7461, 10, -4 }, { -4371, 10, -4 }, { 1024, 10, -4 }, { 1916, 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 "03884FEA00000005" }, { 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 { 706588, 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 { 5596, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18040981943805997069", "10835480 77 18342451565380098560", "11405975 8 18409730664296998488", "12616971 3 14692574355149456963", "12916748 109 18114462370108470139", "13167823 11 18341048605173961374", "13583140 156 17702657916476202128", "13668630 136 17060068085234228518", "14347332 77 18342451578201488927", "14573314 32 18408040740621024876", "15042514 8 18118128206912804483", "15183329 4 18410575041971888320", "15196674 1 18411138051907457592", "17349148 13 15769780173342229422", "17834072 8 18410572851417391132", "17844677 252 18410864290628596576", "18186145 218 18187076269564035072", "200 152 17489872643524311314", "20645477 70 18059864986692364902", "21065198 57 18411420656560533960", "21065201 7 18261385706354648650", "21279426 13 18338517426496125414", "21637258 2 15697425772233633727", "21709351 56 18413106169331494606", "221357 26 18340766030970277681", "221490 88 18338806744346979594", "22393880 68 18335416885263086098", "23559900 14 18342453747196624096", "3004659 81 18335140886991773634", "32948 21 18333733503148962244", "3545911 37 18339080513804324912", "4214541 1 18410575097706385841", "5104073 3 18410574011132460376", "5207 123 18128543674234783158", "5281201 14 18409732901906660460", "5283173 99 18411135814356252920", "543358 83 18335421227822961298", "559249 180 18410571743506129098", "59755656 520 18342178813871894913", "633830 44 17385444358055476216", "7399639 24 17550381182225329224", "77779 3 18338517542265076360", "90127 26 18041002868395832000", "9709674 26 18192434284352800146" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38788, 10, -2 }, { 1306, 10, -2 }, { 263, 10, -2 }, { 85, 10, -2 }, { 436, 10, -2 }, { 15, 10, -2 }, { -1, 10, -1 }, { -47, 10, -2 }, { -378, 10, -2 }, { -52, 10, -2 }, { -1, 10, -2 }, { -3, 10, -1 }, { 12, 10, -2 }, { 116, 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 { 836522, 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 { 2115, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 51, 50, 6, 36, 46, 41, 49, 14, 52, 32, 35, 23, 44, 24, 16, 45, 42, 18, 17, 13, 53, 43, 47, 19, 38, 20, 48, 15, 54, 37, 2, 1, 55, 7, 22, 34, 21, 10, 8, 56, 9, 33, 30, 29, 26, 39, 11, 12, 40, 28, 31, 25, 27, 4, 3 } } } } }, 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 { "29", "1 -0.57", "10 0.42", "11 -0.15", "12 0.13", "13 -0.15", "14 -0.14", "15 -0.24", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.52", "20 -0.14", "21 1.05", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "4 -0.9", "5 -0.9", "6 -0.46", "7 -0.49", "8 0.91", "9 0.1" } }, { 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 { 4, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "3 4 5 21 anion", "6 10 14 15 16 19 20 rings", "6 9 11 12 13 17 18 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }