PC-Compounds ::= { { id { id cid 51625945 }, 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, 62, 63, 64, 65, 66, 67, 68 }, element { f, o, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34 }, aid2 { 35, 25, 31, 27, 34, 10, 15, 16, 17, 18, 19, 8, 21, 24, 9, 21, 9, 11, 12, 36, 13, 37, 38, 14, 39, 40, 14, 41, 42, 43, 44, 17, 45, 46, 18, 47, 48, 49, 50, 51, 52, 20, 21, 53, 22, 23, 25, 54, 26, 55, 28, 56, 57, 27, 27, 58, 29, 30, 32, 59, 33, 60, 61, 62, 63, 35, 64, 35, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 5, top 21, bottom 20, below 53, parity counterclockwise, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 22962, 10, -4 }, { -41638, 10, -4 }, { -50928, 10, -4 }, { 33081, 10, -4 }, { 6028, 10, -4 }, { -14637, 10, -4 }, { -6495, 10, -4 }, { -15745, 10, -4 }, { -10747, 10, -4 }, { 45378, 10, -4 }, { 57569, 10, -4 }, { 4935, 10, -3 }, { 69347, 10, -4 }, { 64049, 10, -4 }, { 21761, 10, -4 }, { 30258, 10, -4 }, { 8853, 10, -4 }, { 17343, 10, -4 }, { -6278, 10, -4 }, { -1826, 10, -3 }, { -8996, 10, -4 }, { -24574, 10, -4 }, { -22928, 10, -4 }, { -19105, 10, -4 }, { -35556, 10, -4 }, { -33909, 10, -4 }, { -40224, 10, -4 }, { -7849, 10, -4 }, { -6102, 10, -4 }, { 812, 10, -4 }, { -36243, 10, -4 }, { 4304, 10, -4 }, { 11218, 10, -4 }, { -55065, 10, -4 }, { 12964, 10, -4 }, { 44363, 10, -4 }, { 5817, 10, -3 }, { 57767, 10, -4 }, { 48424, 10, -4 }, { 43467, 10, -4 }, { 72865, 10, -4 }, { 77781, 10, -4 }, { 69657, 10, -4 }, { 65016, 10, -4 }, { 20386, 10, -4 }, { 23423, 10, -4 }, { 29465, 10, -4 }, { 38264, 10, -4 }, { 9714, 10, -4 }, { 909, 10, -4 }, { 15961, 10, -4 }, { 18746, 10, -4 }, { -4664, 10, -4 }, { -20516, 10, -4 }, { -18096, 10, -4 }, { -26062, 10, -4 }, { -2493, 10, -3 }, { -36971, 10, -4 }, { -12784, 10, -4 }, { -441, 10, -4 }, { -25979, 10, -4 }, { -37113, 10, -4 }, { -42299, 10, -4 }, { 5665, 10, -4 }, { 17954, 10, -4 }, { -473, 10, -2 }, { -6369, 10, -3 }, { -58459, 10, -4 } }, y { { 51498, 10, -4 }, { -14357, 10, -4 }, { -33171, 10, -4 }, { -15362, 10, -4 }, { -8395, 10, -4 }, { 2049, 10, -3 }, { 5486, 10, -4 }, { 25741, 10, -4 }, { 16521, 10, -4 }, { -23133, 10, -4 }, { -14422, 10, -4 }, { -3028, 10, -3 }, { -23535, 10, -4 }, { -33757, 10, -4 }, { -24084, 10, -4 }, { -7789, 10, -4 }, { -15951, 10, -4 }, { 334, 10, -4 }, { -636, 10, -4 }, { -9341, 10, -4 }, { 8156, 10, -4 }, { -7889, 10, -4 }, { -18778, 10, -4 }, { 2775, 10, -3 }, { -1587, 10, -3 }, { -2676, 10, -3 }, { -25304, 10, -4 }, { 34106, 10, -4 }, { 31048, 10, -4 }, { 4304, 10, -3 }, { -4489, 10, -4 }, { 36923, 10, -4 }, { 48916, 10, -4 }, { -42563, 10, -4 }, { 45859, 10, -4 }, { -30546, 10, -4 }, { -10946, 10, -4 }, { -5634, 10, -4 }, { -23638, 10, -4 }, { -39297, 10, -4 }, { -28706, 10, -4 }, { -17832, 10, -4 }, { -33483, 10, -4 }, { -4387, 10, -3 }, { -31867, 10, -4 }, { -29127, 10, -4 }, { -14483, 10, -4 }, { -612, 10, -4 }, { -9245, 10, -4 }, { -23164, 10, -4 }, { 5508, 10, -4 }, { 8055, 10, -4 }, { 615, 10, -3 }, { -442, 10, -4 }, { -20079, 10, -4 }, { 35567, 10, -4 }, { 20857, 10, -4 }, { -33881, 10, -4 }, { 24131, 10, -4 }, { 45611, 10, -4 }, { -6902, 10, -4 }, { 5583, 10, -4 }, { -4636, 10, -4 }, { 34546, 10, -4 }, { 55885, 10, -4 }, { -50032, 10, -4 }, { -47946, 10, -4 }, { -37562, 10, -4 } }, z { { 23518, 10, -4 }, { 25345, 10, -4 }, { 7114, 10, -4 }, { 253, 10, -4 }, { -7191, 10, -4 }, { -17147, 10, -4 }, { -3052, 10, -3 }, { -29429, 10, -4 }, { -37566, 10, -4 }, { -1163, 10, -4 }, { -3947, 10, -4 }, { 11697, 10, -4 }, { -6, 10, -2 }, { 9496, 10, -4 }, { 3615, 10, -4 }, { -12001, 10, -4 }, { 5074, 10, -4 }, { -10548, 10, -4 }, { -5791, 10, -4 }, { -2305, 10, -4 }, { -17908, 10, -4 }, { 10047, 10, -4 }, { -11456, 10, -4 }, { -5544, 10, -4 }, { 13249, 10, -4 }, { -8257, 10, -4 }, { 4096, 10, -4 }, { 2231, 10, -4 }, { 15728, 10, -4 }, { -4073, 10, -4 }, { 34118, 10, -4 }, { 22921, 10, -4 }, { 312, 10, -3 }, { -2793, 10, -4 }, { 16617, 10, -4 }, { -9229, 10, -4 }, { -14308, 10, -4 }, { 2626, 10, -4 }, { 20386, 10, -4 }, { 13665, 10, -4 }, { -9602, 10, -4 }, { 3422, 10, -4 }, { 18893, 10, -4 }, { 538, 10, -3 }, { -4015, 10, -4 }, { 13197, 10, -4 }, { -20675, 10, -4 }, { -14096, 10, -4 }, { 13737, 10, -4 }, { 7283, 10, -4 }, { -20088, 10, -4 }, { -2852, 10, -4 }, { 2667, 10, -4 }, { 16802, 10, -4 }, { -21104, 10, -4 }, { -8841, 10, -4 }, { 658, 10, -4 }, { -15842, 10, -4 }, { 20784, 10, -4 }, { -14553, 10, -4 }, { 37089, 10, -4 }, { 29898, 10, -4 }, { 4324, 10, -3 }, { 33429, 10, -4 }, { -178, 10, -3 }, { -4764, 10, -4 }, { 1274, 10, -4 }, { -11928, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0313BFD900000001" }, { 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 { 952923, 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 { 50756, 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 { "10291535 26 17983562023645844322", "11297750 10 18261940934320777783", "11456790 92 18191333532481731577", "11552529 35 18191021201721681626", "11578080 2 18196087970931030405", "11763715 3 18338812156090467390", "12156800 1 16806697695350749053", "12160290 23 17755042812405269759", "12293681 160 17619314664276305228", "12788726 201 18193021273470272502", "14068700 675 18260265239829959374", "15064986 96 18050542326147466441", "15131766 46 16484125263247994314", "15347590 135 18334848455796474794", "15513586 35 18059282185764391400", "16114785 44 17698156253631097377", "16991981 162 18049150069359079538", "17980427 23 17203338818784426057", "18603816 31 14852738964849671986", "20600515 1 17630352790703979857", "20771845 38 17404540826246695312", "22121540 332 15192783804726976128", "22956985 138 18193836165819850178", "3418910 222 18410856552474362832", "3552219 110 17971790772439051356", "4616759 239 17976231592909745898", "469060 322 17488725797209640325", "5171179 24 18338505452343594829", "57527306 92 17485062125914822669", "57527585 103 18122031287578997912", "7288768 16 17544760023628646988", "9981440 41 17475235695664606472" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67139, 10, -2 }, { 1102, 10, -2 }, { 757, 10, -2 }, { 28, 10, -1 }, { 1816, 10, -2 }, { 949, 10, -2 }, { -61, 10, -2 }, { -2051, 10, -2 }, { 373, 10, -2 }, { -199, 10, -2 }, { 333, 10, -2 }, { -266, 10, -2 }, { 213, 10, -2 }, { 112, 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 { 1439201, 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 { 3756, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 99, 21, 128, 81, 129, 73, 22, 90, 143, 108, 58, 86, 19, 140, 83, 107, 68, 45, 133, 96, 70, 64, 113, 18, 53, 136, 135, 104, 97, 131, 122, 111, 56, 115, 132, 82, 25, 59, 137, 126, 52, 38, 125, 103, 146, 89, 46, 124, 74, 34, 31, 87, 138, 71, 14, 47, 98, 67, 134, 62, 144, 109, 13, 78, 23, 114, 85, 30, 145, 77, 92, 17, 54, 118, 110, 32, 95, 142, 100, 88, 15, 33, 24, 8, 123, 112, 50, 49, 127, 84, 40, 55, 91, 26, 80, 41, 94, 61, 43, 139, 141, 37, 39, 10, 44, 130, 106, 93, 20, 42, 9, 79, 51, 16, 117, 28, 105, 101, 75, 35, 7, 69, 6, 60, 102, 27, 119, 66, 57, 120, 36, 29, 11, 12, 72, 63, 65, 116, 76, 4, 5, 121, 3, 2 } } } } }, 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 { "37", "1 -0.19", "10 0.27", "15 0.27", "16 0.27", "17 0.27", "18 0.27", "19 0.59", "2 -0.36", "20 -0.14", "21 0.01", "22 -0.15", "23 -0.15", "24 0.4", "25 0.08", "26 -0.15", "27 0.08", "28 -0.14", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "32 -0.15", "33 -0.15", "34 0.28", "35 0.19", "4 -0.81", "5 -0.81", "54 0.15", "55 0.15", "58 0.15", "59 0.15", "6 0.31", "60 0.15", "64 0.15", "65 0.15", "7 -0.34", "8 -0.42" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "3 6 7 21 cation", "5 10 11 12 13 14 rings", "5 6 7 8 9 21 rings", "6 20 22 23 25 26 27 rings", "6 28 29 30 32 33 35 rings", "6 4 5 15 16 17 18 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }