PC-Compounds ::= { { id { id cid 60540080 }, 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 }, 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, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 16, 29, 32, 25, 11, 12, 13, 13, 17, 16, 19, 47, 25, 26, 52, 9, 10, 34, 35, 11, 36, 37, 12, 38, 39, 40, 41, 42, 43, 14, 15, 16, 18, 44, 18, 45, 46, 20, 21, 23, 48, 24, 49, 23, 24, 25, 50, 51, 27, 28, 30, 53, 31, 54, 30, 31, 55, 56, 33, 57, 58, 59, 60, 61 }, order { double, single, single, double, 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, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 61 }, conformers { { x { { -37468, 10, -4 }, { 90977, 10, -4 }, { 30192, 10, -4 }, { -51578, 10, -4 }, { -70687, 10, -4 }, { -28543, 10, -4 }, { 35338, 10, -4 }, { -38806, 10, -4 }, { -36643, 10, -4 }, { -41707, 10, -4 }, { -48488, 10, -4 }, { -53578, 10, -4 }, { -58393, 10, -4 }, { -52154, 10, -4 }, { -58971, 10, -4 }, { -38876, 10, -4 }, { -77007, 10, -4 }, { -7164, 10, -3 }, { -14734, 10, -4 }, { -5905, 10, -4 }, { -9964, 10, -4 }, { 12466, 10, -4 }, { 7696, 10, -4 }, { 3635, 10, -4 }, { 26644, 10, -4 }, { 49495, 10, -4 }, { 56492, 10, -4 }, { 56439, 10, -4 }, { 77375, 10, -4 }, { 70431, 10, -4 }, { 70379, 10, -4 }, { 97214, 10, -4 }, { 110369, 10, -4 }, { -47176, 10, -4 }, { -29909, 10, -4 }, { -35058, 10, -4 }, { -27523, 10, -4 }, { -32822, 10, -4 }, { -43716, 10, -4 }, { -45988, 10, -4 }, { -57305, 10, -4 }, { -62837, 10, -4 }, { -54671, 10, -4 }, { -54526, 10, -4 }, { -86854, 10, -4 }, { -77136, 10, -4 }, { -31112, 10, -4 }, { -9513, 10, -4 }, { -16166, 10, -4 }, { 14101, 10, -4 }, { 7155, 10, -4 }, { 31346, 10, -4 }, { 51838, 10, -4 }, { 5111, 10, -3 }, { 75841, 10, -4 }, { 75403, 10, -4 }, { 91071, 10, -4 }, { 99012, 10, -4 }, { 116932, 10, -4 }, { 108746, 10, -4 }, { 115486, 10, -4 } }, y { { -19337, 10, -4 }, { -1167, 10, -4 }, { -6251, 10, -4 }, { 12249, 10, -4 }, { 1974, 10, -4 }, { -6363, 10, -4 }, { -3144, 10, -4 }, { 36823, 10, -4 }, { 30957, 10, -4 }, { 25702, 10, -4 }, { 22363, 10, -4 }, { 17172, 10, -4 }, { 598, 10, -4 }, { -11596, 10, -4 }, { -2312, 10, -3 }, { -12758, 10, -4 }, { -9447, 10, -4 }, { -22112, 10, -4 }, { -5976, 10, -4 }, { 979, 10, -4 }, { -12559, 10, -4 }, { -5232, 10, -4 }, { 135, 10, -3 }, { -12187, 10, -4 }, { -4855, 10, -4 }, { -2641, 10, -4 }, { -3936, 10, -4 }, { -85, 10, -3 }, { -1653, 10, -4 }, { -3443, 10, -4 }, { -356, 10, -4 }, { 6766, 10, -4 }, { 12049, 10, -4 }, { 43905, 10, -4 }, { 42408, 10, -4 }, { 39027, 10, -4 }, { 24869, 10, -4 }, { 19339, 10, -4 }, { 30005, 10, -4 }, { 17547, 10, -4 }, { 28662, 10, -4 }, { 23039, 10, -4 }, { 8815, 10, -4 }, { -3294, 10, -3 }, { -8118, 10, -4 }, { -30958, 10, -4 }, { -138, 10, -3 }, { 6222, 10, -4 }, { -18148, 10, -4 }, { 7222, 10, -4 }, { -17426, 10, -4 }, { -2573, 10, -4 }, { -5345, 10, -4 }, { 116, 10, -4 }, { -4454, 10, -4 }, { 775, 10, -4 }, { 15429, 10, -4 }, { 568, 10, -4 }, { 3792, 10, -4 }, { 18158, 10, -4 }, { 18105, 10, -4 } }, z { { -13948, 10, -4 }, { 1689, 10, -4 }, { -20863, 10, -4 }, { 71, 10, -3 }, { 9888, 10, -4 }, { 3449, 10, -4 }, { 182, 10, -3 }, { -7406, 10, -4 }, { 6489, 10, -4 }, { -17415, 10, -4 }, { 10883, 10, -4 }, { -12996, 10, -4 }, { 4435, 10, -4 }, { 2348, 10, -4 }, { 6098, 10, -4 }, { -3524, 10, -4 }, { 13408, 10, -4 }, { 1174, 10, -3 }, { 317, 10, -4 }, { 8578, 10, -4 }, { -11018, 10, -4 }, { -5832, 10, -4 }, { 5504, 10, -4 }, { -14091, 10, -4 }, { -9045, 10, -4 }, { 179, 10, -3 }, { -10208, 10, -4 }, { 13754, 10, -4 }, { 1724, 10, -4 }, { -10241, 10, -4 }, { 13721, 10, -4 }, { 11777, 10, -4 }, { 6466, 10, -4 }, { -7189, 10, -4 }, { -10518, 10, -4 }, { 1373, 10, -3 }, { 6442, 10, -4 }, { -18422, 10, -4 }, { -27288, 10, -4 }, { 20415, 10, -4 }, { 12587, 10, -4 }, { -13438, 10, -4 }, { -20017, 10, -4 }, { 4707, 10, -4 }, { 17764, 10, -4 }, { 14744, 10, -4 }, { 11945, 10, -4 }, { 17391, 10, -4 }, { -17879, 10, -4 }, { 12016, 10, -4 }, { -22942, 10, -4 }, { 11146, 10, -4 }, { -19858, 10, -4 }, { 2318, 10, -3 }, { -19612, 10, -4 }, { 23282, 10, -4 }, { 14539, 10, -4 }, { 2063, 10, -3 }, { 3524, 10, -4 }, { -2476, 10, -4 }, { 13998, 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 "039BC4B000000001" }, { 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 { 121316, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55823, 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 18131071540981124474", "100830 39 18336263457476529365", "10290309 65 18130511812617569015", "10299344 5 17313103064337767514", "10369192 42 17203615865744793847", "10625338 86 18201433680163699736", "11135926 11 16774078444849529142", "11315181 36 11386368145473295055", "12082328 90 18333730204514176870", "12104220 1 17312823784247165355", "12664476 115 18131067138687002313", "13726171 33 18056487149675731425", "14118638 360 18334572400345940715", "14251764 18 16805326600076816526", "14856354 85 18260554467697581003", "15021287 119 16877950420684926245", "15264996 74 16661187197561007095", "15328684 2 17677039149642012048", "15419008 47 18131349704570004609", "15461852 350 18114188523078092348", "17686467 74 18189056545872084481", "21315759 40 16805610286692795791", "21360443 89 18337110189917468515", "23523788 1 13540779975559885061", "23569943 247 15865454070607188466", "249057 25 17313399923559954165", "4017518 198 8286203829940300721", "44280117 145 17704069642889711319", "5028188 123 11743832578387206112", "58083652 198 15285361738961371828", "59521270 166 10159711183542189395", "6201320 215 18338509721436189792", "6691757 9 17168155537205883384", "9663363 56 18410575103320255699", "9962374 69 15285639954327169570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64159, 10, -2 }, { 3093, 10, -2 }, { 261, 10, -2 }, { 154, 10, -2 }, { 6978, 10, -2 }, { 246, 10, -2 }, { -32, 10, -2 }, { 193, 10, -2 }, { 1169, 10, -2 }, { -773, 10, -2 }, { -28, 10, -2 }, { 2, 10, -2 }, { 4, 10, -2 }, { 207, 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 { 1379458, 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 { 3511, 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, 21, 12, 20, 7, 4, 17, 11, 19, 8, 15, 9, 18, 6, 2, 10, 16, 13, 14, 5, 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 { "42", "1 -0.57", "11 0.37", "12 0.37", "13 0.41", "14 0.09", "15 -0.15", "16 0.54", "17 0.16", "18 -0.15", "19 0.12", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 0.54", "26 0.12", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.28", "4 -0.84", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.55", "7 -0.55" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 19 20 21 22 23 24 rings", "6 26 27 28 29 30 31 rings", "6 4 8 9 10 11 12 rings", "6 5 13 14 15 17 18 rings" } } }, count { heavy-atom 33, 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 7 } } }