PC-Compounds ::= { { id { id cid 54716633 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 9, 40, 10, 14, 22, 6, 10, 11, 7, 12, 9, 13, 9, 10, 14, 18, 19, 15, 32, 16, 33, 17, 16, 34, 35, 22, 36, 37, 20, 38, 21, 39, 23, 41, 23, 42, 24, 43, 25, 44, 26, 45, 27, 28, 29, 46, 30, 47, 31, 48, 31, 49, 50 }, order { single, single, double, double, double, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 24, ltop 22, lbottom 44, right 25, rtop 26, rbottom 45, parity any, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 13528, 10, -4 }, { 9444, 10, -4 }, { -5672, 10, -4 }, { -28439, 10, -4 }, { 30039, 10, -4 }, { 38187, 10, -4 }, { 32309, 10, -4 }, { 10849, 10, -4 }, { 18154, 10, -4 }, { 16738, 10, -4 }, { 35497, 10, -4 }, { 52013, 10, -4 }, { 40157, 10, -4 }, { -3157, 10, -4 }, { 59661, 10, -4 }, { 53705, 10, -4 }, { -13693, 10, -4 }, { 39947, 10, -4 }, { 36356, 10, -4 }, { 45256, 10, -4 }, { 41666, 10, -4 }, { -27196, 10, -4 }, { 46115, 10, -4 }, { -38971, 10, -4 }, { -51367, 10, -4 }, { -63605, 10, -4 }, { -635, 10, -2 }, { -75292, 10, -4 }, { -75083, 10, -4 }, { -86874, 10, -4 }, { -8677, 10, -3 }, { 57272, 10, -4 }, { 35886, 10, -4 }, { 70272, 10, -4 }, { 59596, 10, -4 }, { -14968, 10, -4 }, { -10204, 10, -4 }, { 3921, 10, -3 }, { 33016, 10, -4 }, { 4168, 10, -4 }, { 48688, 10, -4 }, { 42353, 10, -4 }, { 50245, 10, -4 }, { -36815, 10, -4 }, { -52939, 10, -4 }, { -54699, 10, -4 }, { -75556, 10, -4 }, { -75022, 10, -4 }, { -95976, 10, -4 }, { -95792, 10, -4 } }, y { { -33995, 10, -4 }, { 12724, 10, -4 }, { -1933, 10, -3 }, { -23767, 10, -4 }, { 4682, 10, -4 }, { -6605, 10, -4 }, { -19375, 10, -4 }, { -10487, 10, -4 }, { -21022, 10, -4 }, { 3304, 10, -4 }, { 17888, 10, -4 }, { -5565, 10, -4 }, { -30552, 10, -4 }, { -12276, 10, -4 }, { -16737, 10, -4 }, { -29228, 10, -4 }, { -4731, 10, -4 }, { 22559, 10, -4 }, { 26069, 10, -4 }, { 35411, 10, -4 }, { 3892, 10, -3 }, { -1155, 10, -3 }, { 43591, 10, -4 }, { -2443, 10, -4 }, { -7458, 10, -4 }, { 652, 10, -4 }, { 1408, 10, -3 }, { -5099, 10, -4 }, { 21757, 10, -4 }, { 2577, 10, -4 }, { 16006, 10, -4 }, { 3917, 10, -4 }, { -4055, 10, -3 }, { -15635, 10, -4 }, { -37962, 10, -4 }, { 4971, 10, -4 }, { -3066, 10, -4 }, { 16394, 10, -4 }, { 22546, 10, -4 }, { -34185, 10, -4 }, { 39062, 10, -4 }, { 45284, 10, -4 }, { 53599, 10, -4 }, { 8171, 10, -4 }, { -18219, 10, -4 }, { 18926, 10, -4 }, { -15546, 10, -4 }, { 32201, 10, -4 }, { -1899, 10, -4 }, { 2198, 10, -3 } }, z { { -621, 10, -4 }, { -8831, 10, -4 }, { -1964, 10, -3 }, { -928, 10, -4 }, { -1483, 10, -4 }, { 2, 10, -1 }, { 2225, 10, -4 }, { -558, 10, -3 }, { -1516, 10, -4 }, { -5625, 10, -4 }, { -352, 10, -4 }, { 4574, 10, -4 }, { 5726, 10, -4 }, { -991, 10, -3 }, { 7969, 10, -4 }, { 866, 10, -3 }, { -2103, 10, -4 }, { 12016, 10, -4 }, { -11615, 10, -4 }, { 13119, 10, -4 }, { -10514, 10, -4 }, { -1126, 10, -4 }, { 1854, 10, -4 }, { 33, 10, -4 }, { 956, 10, -4 }, { 2238, 10, -4 }, { -1538, 10, -4 }, { 7227, 10, -4 }, { -324, 10, -4 }, { 8441, 10, -4 }, { 4666, 10, -4 }, { 3897, 10, -4 }, { 6102, 10, -4 }, { 10002, 10, -4 }, { 11286, 10, -4 }, { -7028, 10, -4 }, { 8151, 10, -4 }, { 2094, 10, -3 }, { -21341, 10, -4 }, { -3216, 10, -4 }, { 22755, 10, -4 }, { -19288, 10, -4 }, { 2713, 10, -4 }, { 302, 10, -4 }, { 903, 10, -4 }, { -5659, 10, -4 }, { 1023, 10, -3 }, { -3306, 10, -4 }, { 12325, 10, -4 }, { 5602, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342E8D900000001" }, { 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 { 1161249, 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 { 45696, 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 18273495680120960228", "10050765 1 18337955713689249879", "10162869 55 18271512140555482239", "10411042 1 18121217568356911074", "10554248 39 18059851745402936143", "10673678 19 18271812353936200867", "10693767 8 8213600947154769576", "10816530 90 18343032086059812068", "11135609 127 18342168977974884833", "11456790 92 18115302272364557186", "11475781 23 14764342752175954757", "1200032 147 17750801141828301348", "12107183 9 18410289177518112827", "12925494 130 18337952418989547361", "13140716 1 18118953940350576666", "13540713 5 18128801127037973126", "13627175 4 13695881354981904761", "13785724 45 18197221334995739614", "13878862 14 18339344319238315293", "14347424 109 18335417967452036665", "14400156 96 18114744953519449397", "14790565 3 17687187899759393180", "14849402 71 18407761434951088068", "15183329 4 17561090220118269193", "15348495 7 18186807997923655475", "15419008 145 18190735337008709665", "15439362 3 18266461100370679700", "15475509 35 16733249167764316882", "1577012 14 18272369815332692997", "19301679 30 17905319629727393634", "19304671 126 17416698032053106768", "21130935 74 18334580170479940627", "21136928 126 15381334385315208525", "21315764 268 18334293124672021645", "21792934 111 18186518770963485653", "21792964 463 18190472751678247925", "22122407 14 18342186552949113233", "249057 25 17917999339329975707", "2838139 119 18341324523217053589", "3178227 256 18335134268252401074", "3411729 13 18339080492434710588", "350125 39 18409445899913668956", "373842 8 18409731746940818057", "397830 11 18041570251604712163", "4073 2 18114750455441211411", "4112364 45 18342174483922115199", "4144715 1 18114753741143674019", "44555599 121 18272094855874715729", "5104073 3 18188767370103622835", "57724786 102 18410285943212001749", "6058803 2 18127388254686283142", "6371009 1 18059011679606536201", "68570916 9 18341327881871455543" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60951, 10, -2 }, { 2259, 10, -2 }, { 472, 10, -2 }, { 108, 10, -2 }, { 5962, 10, -2 }, { 337, 10, -2 }, { 12, 10, -2 }, { 944, 10, -2 }, { -73, 10, -1 }, { -1053, 10, -2 }, { -21, 10, -2 }, { -68, 10, -2 }, { 23, 10, -2 }, { -93, 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 { 1341155, 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 { 3246, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 33, 40, 82, 63, 5, 16, 4, 79, 19, 46, 10, 7, 38, 3, 81, 60, 77, 25, 65, 34, 54, 12, 78, 55, 20, 48, 56, 27, 13, 17, 24, 59, 71, 28, 18, 14, 72, 67, 23, 26, 21, 9, 39, 8, 31, 49, 43, 42, 62, 22, 35, 47, 2, 66, 64, 6, 50, 11, 36, 45, 15, 74, 29, 61, 80, 70, 30, 44, 51, 37, 75, 57, 69, 76, 58, 53, 73, 41, 68, 52 } } } } }, 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 { "48", "1 -0.53", "10 0.62", "11 0.12", "12 -0.15", "13 -0.15", "14 0.49", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.49", "23 -0.15", "24 -0.14", "25 -0.18", "26 0.03", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.45", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.29", "50 0.15", "6 0.12", "7 0.03", "8 0.03", "9 0.05" } }, { 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 { 6, 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 { "9", "1 1 donor", "1 17 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 11 18 19 20 21 23 rings", "6 26 27 28 29 30 31 rings", "6 5 6 7 8 9 10 rings", "6 6 7 12 13 15 16 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 11 } } }