PC-Compounds ::= { { id { id cid 67246507 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 2, 3, 5, 15, 14, 8, 12, 14, 22, 42, 26, 30, 10, 13, 32, 11, 12, 14, 33, 11, 34, 35, 36, 37, 38, 39, 16, 17, 20, 21, 18, 40, 19, 41, 23, 43, 23, 44, 24, 45, 25, 46, 26, 47, 48, 49, 27, 50, 27, 51, 28, 52, 29, 53, 31, 54, 31, 55, 56 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 9, above 11, top 12, bottom 14, below 33, parity any, 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 }, conformers { { x { { 2357, 10, -3 }, { 2094, 10, -3 }, { 23685, 10, -4 }, { -9994, 10, -4 }, { 12871, 10, -4 }, { -23544, 10, -4 }, { -46947, 10, -4 }, { 12116, 10, -4 }, { -404, 10, -4 }, { 7196, 10, -4 }, { -4065, 10, -4 }, { 12703, 10, -4 }, { 3731, 10, -4 }, { -11662, 10, -4 }, { 38872, 10, -4 }, { -7634, 10, -4 }, { 7398, 10, -4 }, { -15332, 10, -4 }, { -299, 10, -4 }, { 46252, 10, -4 }, { 43575, 10, -4 }, { -35817, 10, -4 }, { -11663, 10, -4 }, { 58337, 10, -4 }, { 55658, 10, -4 }, { -44159, 10, -4 }, { 63039, 10, -4 }, { -48501, 10, -4 }, { -56197, 10, -4 }, { -54452, 10, -4 }, { -59274, 10, -4 }, { 22262, 10, -4 }, { 768, 10, -4 }, { 15608, 10, -4 }, { 4022, 10, -4 }, { -13159, 10, -4 }, { -6309, 10, -4 }, { 13837, 10, -4 }, { 21125, 10, -4 }, { -10758, 10, -4 }, { 1622, 10, -3 }, { -23782, 10, -4 }, { -24194, 10, -4 }, { 2554, 10, -4 }, { 42842, 10, -4 }, { 38007, 10, -4 }, { -33394, 10, -4 }, { -41423, 10, -4 }, { -17661, 10, -4 }, { 64091, 10, -4 }, { 59321, 10, -4 }, { 72449, 10, -4 }, { -4609, 10, -3 }, { -59795, 10, -4 }, { -56568, 10, -4 }, { -65255, 10, -4 } }, y { { 405, 10, -4 }, { -9338, 10, -4 }, { 1456, 10, -3 }, { -20533, 10, -4 }, { -2444, 10, -4 }, { -2419, 10, -3 }, { -11477, 10, -4 }, { 8341, 10, -4 }, { -18781, 10, -4 }, { 279, 10, -3 }, { -7416, 10, -4 }, { -1632, 10, -3 }, { 20225, 10, -4 }, { -21145, 10, -4 }, { -3782, 10, -4 }, { 18214, 10, -4 }, { 33141, 10, -4 }, { 29117, 10, -4 }, { 44047, 10, -4 }, { 6023, 10, -4 }, { -16903, 10, -4 }, { -2711, 10, -3 }, { 42034, 10, -4 }, { 2706, 10, -4 }, { -20221, 10, -4 }, { -14804, 10, -4 }, { -10417, 10, -4 }, { -7599, 10, -4 }, { 3754, 10, -4 }, { -381, 10, -4 }, { 7501, 10, -4 }, { 12018, 10, -4 }, { -28083, 10, -4 }, { -2141, 10, -4 }, { 10876, 10, -4 }, { -2142, 10, -4 }, { -11637, 10, -4 }, { -2364, 10, -3 }, { -17711, 10, -4 }, { 827, 10, -3 }, { 34845, 10, -4 }, { -24582, 10, -4 }, { 27546, 10, -4 }, { 54103, 10, -4 }, { 16324, 10, -4 }, { -24709, 10, -4 }, { -3176, 10, -3 }, { -34416, 10, -4 }, { 50522, 10, -4 }, { 10342, 10, -4 }, { -30438, 10, -4 }, { -13, 10, -1 }, { -10604, 10, -4 }, { 967, 10, -3 }, { 2113, 10, -4 }, { 16314, 10, -4 } }, z { { 14265, 10, -4 }, { 24589, 10, -4 }, { 17105, 10, -4 }, { 10142, 10, -4 }, { 1187, 10, -4 }, { -8432, 10, -4 }, { 13511, 10, -4 }, { -9298, 10, -4 }, { -11693, 10, -4 }, { -22798, 10, -4 }, { -21333, 10, -4 }, { -4186, 10, -4 }, { -4885, 10, -4 }, { -2011, 10, -4 }, { 6562, 10, -4 }, { 2948, 10, -4 }, { -8665, 10, -4 }, { 7, 10, -1 }, { -4613, 10, -4 }, { -69, 10, -4 }, { 7065, 10, -4 }, { -1384, 10, -4 }, { 322, 10, -3 }, { -6196, 10, -4 }, { 94, 10, -3 }, { 708, 10, -4 }, { -5692, 10, -4 }, { -10301, 10, -4 }, { -8024, 10, -4 }, { 15333, 10, -4 }, { 5009, 10, -4 }, { -1115, 10, -3 }, { -17422, 10, -4 }, { -27862, 10, -4 }, { -29498, 10, -4 }, { -18206, 10, -4 }, { -3121, 10, -3 }, { 3882, 10, -4 }, { -11064, 10, -4 }, { 5983, 10, -4 }, { -14777, 10, -4 }, { -18581, 10, -4 }, { 13079, 10, -4 }, { -756, 10, -3 }, { -544, 10, -4 }, { 12168, 10, -4 }, { 8239, 10, -4 }, { -7316, 10, -4 }, { 6371, 10, -4 }, { -11348, 10, -4 }, { 133, 10, -3 }, { -1046, 10, -3 }, { -20441, 10, -4 }, { -16389, 10, -4 }, { 25678, 10, -4 }, { 702, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040219AB00000001" }, { 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 { 700101, 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 { 45691, 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 { "10006869 2 18193826055773238647", "10764073 3 17631742547415387350", "1100329 8 18337675320869516565", "11135609 187 17606976259208323812", "11578080 2 16987413478484840024", "12160290 23 17907538533974192620", "12166972 35 18129376167703672627", "12422481 6 17632298955970223284", "12633257 1 18410576228052814253", "12788726 201 18261949657330927074", "13004483 165 18409440380447865034", "14028597 1 17677034777665283538", "14117953 113 18341335488316435749", "14747282 305 17767709173119309202", "14790565 3 17472978879477513476", "14955137 171 18335710489179889923", "15131766 46 15838986829120604864", "15183329 4 18131634478107848170", "15238133 3 18334306378766653703", "15276724 80 18413669111201571740", "1601671 61 18411698815733139814", "16087824 20 18337391527106987877", "17980427 23 17632028523744716577", "21033648 29 17703499004101220619", "21796203 349 18048919339769416809", "3052486 1 18338248046042072109", "345986 75 17969482875535605466", "3552219 110 17895487968417559012", "3737641 26 16515952675533887570", "46939830 39 18130795576458251904", "513202 73 18194127321948881738", "5895379 119 17987535847657951865", "59444896 2 17753086909947305796", "6009941 240 17313103025762014011", "6328613 192 18410578430759100726", "7226269 152 18408043992138329063", "77296 10 14261632849927160407" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60926, 10, -2 }, { 1274, 10, -2 }, { 418, 10, -2 }, { 167, 10, -2 }, { 39, 10, -2 }, { 493, 10, -2 }, { -3, 10, -2 }, { -659, 10, -2 }, { -186, 10, -2 }, { 169, 10, -2 }, { 26, 10, -2 }, { 4, 10, -2 }, { -21, 10, -2 }, { -46, 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 { 1297783, 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 { 3376, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 97, 179, 192, 117, 98, 36, 83, 71, 99, 22, 168, 24, 150, 128, 60, 81, 107, 91, 114, 103, 137, 151, 93, 153, 78, 172, 9, 141, 37, 181, 116, 28, 171, 14, 48, 193, 39, 200, 53, 122, 146, 120, 89, 112, 94, 204, 199, 84, 69, 4, 119, 27, 133, 167, 125, 21, 95, 62, 186, 12, 154, 127, 105, 174, 149, 184, 19, 52, 92, 156, 75, 195, 173, 205, 11, 163, 147, 121, 123, 76, 190, 50, 178, 20, 185, 2, 25, 104, 207, 118, 139, 67, 155, 42, 177, 18, 203, 134, 31, 33, 180, 108, 38, 85, 188, 132, 110, 47, 113, 189, 65, 13, 58, 54, 194, 55, 182, 16, 90, 206, 44, 57, 56, 64, 7, 68, 74, 29, 202, 176, 135, 169, 40, 5, 136, 142, 106, 43, 124, 138, 73, 80, 100, 49, 145, 140, 109, 10, 86, 158, 32, 143, 102, 34, 159, 96, 17, 198, 46, 175, 144, 30, 166, 77, 161, 59, 170, 82, 88, 148, 51, 196, 197, 70, 23, 61, 162, 35, 66, 164, 3, 129, 201, 45, 79, 41, 111, 101, 165, 130, 152, 63, 72, 187, 191, 115, 157, 6, 131, 8, 126, 87, 26, 160, 183, 15 } } } } }, 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 { "44", "1 1.45", "12 0.36", "13 -0.14", "14 0.57", "15 -0.01", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.44", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.17", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.16", "31 -0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "5 -0.85", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.73", "7 -0.62", "8 0.5", "9 0.06" } }, { 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 { 82, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "6 13 16 17 18 19 23 rings", "6 15 20 21 24 25 27 rings", "6 5 8 9 10 11 12 rings", "6 7 26 28 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }