PC-Compounds ::= { { id { id cid 71132391 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 10, 40, 13, 41, 4, 6, 7, 8, 5, 18, 19, 10, 12, 20, 21, 22, 23, 24, 25, 26, 27, 28, 11, 13, 15, 15, 14, 29, 30, 13, 31, 16, 32, 33, 34, 17, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { -14272, 10, -4 }, { 15053, 10, -4 }, { -35144, 10, -4 }, { -2862, 10, -3 }, { -1354, 10, -3 }, { -30423, 10, -4 }, { -30823, 10, -4 }, { -50499, 10, -4 }, { 14324, 10, -4 }, { -7101, 10, -4 }, { 29228, 10, -4 }, { -6046, 10, -4 }, { 7885, 10, -4 }, { 35516, 10, -4 }, { 6831, 10, -4 }, { 50744, 10, -4 }, { 56886, 10, -4 }, { -31746, 10, -4 }, { -32921, 10, -4 }, { -36068, 10, -4 }, { -19899, 10, -4 }, { -32073, 10, -4 }, { -20025, 10, -4 }, { -35724, 10, -4 }, { -33547, 10, -4 }, { -55073, 10, -4 }, { -53927, 10, -4 }, { -54319, 10, -4 }, { 33142, 10, -4 }, { 32362, 10, -4 }, { -1097, 10, -3 }, { 31457, 10, -4 }, { 32809, 10, -4 }, { 11835, 10, -4 }, { 54893, 10, -4 }, { 53559, 10, -4 }, { 53182, 10, -4 }, { 67778, 10, -4 }, { 54518, 10, -4 }, { -8134, 10, -4 }, { 8918, 10, -4 } }, y { { -25806, 10, -4 }, { 18122, 10, -4 }, { 5195, 10, -4 }, { -2237, 10, -4 }, { -3161, 10, -4 }, { 19876, 10, -4 }, { -87, 10, -3 }, { 5056, 10, -4 }, { -4528, 10, -4 }, { -1491, 10, -3 }, { -5435, 10, -4 }, { 7903, 10, -4 }, { 722, 10, -3 }, { 1697, 10, -4 }, { -15593, 10, -4 }, { 369, 10, -4 }, { 7102, 10, -4 }, { 2567, 10, -4 }, { -12322, 10, -4 }, { 25894, 10, -4 }, { 2102, 10, -3 }, { 2439, 10, -3 }, { -65, 10, -4 }, { 4246, 10, -4 }, { -11467, 10, -4 }, { 10527, 10, -4 }, { 9662, 10, -4 }, { -521, 10, -3 }, { -1204, 10, -4 }, { -15956, 10, -4 }, { 16986, 10, -4 }, { -2546, 10, -4 }, { 12326, 10, -4 }, { -2475, 10, -3 }, { 4861, 10, -4 }, { -10226, 10, -4 }, { 2599, 10, -4 }, { 6039, 10, -4 }, { 17788, 10, -4 }, { -32977, 10, -4 }, { 25317, 10, -4 } }, z { { -1534, 10, -4 }, { 14326, 10, -4 }, { -5773, 10, -4 }, { 6227, 10, -4 }, { 6289, 10, -4 }, { -5363, 10, -4 }, { -19232, 10, -4 }, { -487, 10, -3 }, { 6511, 10, -4 }, { 2401, 10, -4 }, { 6565, 10, -4 }, { 10288, 10, -4 }, { 104, 10, -2 }, { -5492, 10, -4 }, { 2513, 10, -4 }, { -5544, 10, -4 }, { -17713, 10, -4 }, { 15614, 10, -4 }, { 686, 10, -3 }, { -12597, 10, -4 }, { -8123, 10, -4 }, { 4482, 10, -4 }, { -2086, 10, -3 }, { -27598, 10, -4 }, { -19787, 10, -4 }, { -13189, 10, -4 }, { 4462, 10, -4 }, { -5118, 10, -4 }, { 15907, 10, -4 }, { 661, 10, -3 }, { 13649, 10, -4 }, { -14767, 10, -4 }, { -5471, 10, -4 }, { -546, 10, -4 }, { 3553, 10, -4 }, { -5511, 10, -4 }, { -26978, 10, -4 }, { -17539, 10, -4 }, { -17896, 10, -4 }, { -3877, 10, -4 }, { 16601, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043D64E700000001" }, { 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 { 393332, 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 { 25372, 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 { "106641 1 11170211872533074876", "11796584 16 13973963199300008453", "12251169 10 11458431206550578777", "12670543 26 18129948875395223652", "12670546 177 18201998858682661508", "12892183 10 13695863671694145685", "13288520 33 14548740594652670765", "14350574 20 17988643034197048303", "14420673 8 9004016676472360028", "14911166 2 18273214200964651306", "14993402 34 18273495663077585114", "15209294 21 14056997209074543790", "16945 1 18343574140427898715", "17959699 21 18114752620199621924", "1813 80 13686306798514914456", "18186145 218 18059558201246499633", "187816 3 18130791144035443218", "193927 3 13470696974854653188", "19784866 170 10809342209189559840", "19784866 240 14979962488082521629", "200 152 14692573208620041830", "20645476 183 18187367661815768378", "20645477 70 16702301274227867436", "20739085 24 15105247045147910800", "20871999 31 18130796624720018816", "21069387 34 16128658586910424306", "21637258 2 14117510992025614508", "22079108 93 15068629313517934240", "22182313 1 17984694782251689666", "22713019 99 17418655067848823134", "22854114 59 12757149065085784027", "23114952 82 18050567343936313631", "23227448 37 16588317132178593324", "23379529 103 16770681126003548415", "23402539 116 17560529404430965840", "23402655 69 18198893739478422121", "23493267 7 17967250892711320219", "23557571 272 17968107455461928467", "23559900 14 14764050281983044698", "25 1 18340196393821361411", "25147074 1 17913497835230199994", "26918003 58 11600005440218229001", "2748010 2 18055624277058904019", "2838139 119 17385719197281542908", "3759504 43 17967818270681675530", "4175511 318 18335706052541775318", "465052 167 10951757612313135324", "474 4 16081379578547837084", "5104073 3 11242508013323365749", "559249 180 13398084041075736847", "58807428 26 11386367071510204504", "69474 34 11746944204166757399", "76465 3 11455588990510156637" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33811, 10, -2 }, { 992, 10, -2 }, { 174, 10, -2 }, { 143, 10, -2 }, { 806, 10, -2 }, { 45, 10, -2 }, { 24, 10, -2 }, { -425, 10, -2 }, { 55, 10, -1 }, { -65, 10, -2 }, { 8, 10, -2 }, { 38, 10, -2 }, { -45, 10, -2 }, { -32, 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 { 681523, 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 { 2, 10, 2 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 34, 45, 37, 36, 30, 46, 39, 3, 41, 43, 26, 32, 38, 29, 23, 42, 44, 40, 7, 6, 25, 24, 12, 9, 16, 15, 31, 48, 13, 10, 27, 35, 28, 19, 5, 11, 18, 33, 2, 47, 20, 14, 22, 17, 8, 21, 4 } } } } }, 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 { "14", "1 -0.53", "10 0.08", "11 0.14", "12 -0.15", "13 0.08", "15 -0.15", "2 -0.53", "31 0.15", "34 0.15", "4 0.14", "40 0.45", "41 0.45", "5 -0.14", "9 -0.14" } }, { 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 { 5, 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 { "5", "1 1 donor", "1 17 hydrophobe", "1 2 donor", "4 3 6 7 8 hydrophobe", "6 5 9 10 12 13 15 rings" } } }, count { heavy-atom 17, 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 28 } } }