PC-Compounds ::= { { id { id cid 67195764 }, 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, 69, 70 }, element { f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 21, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36, 37, 37, 38 }, aid2 { 35, 39, 40, 40, 40, 14, 49, 16, 51, 23, 12, 15, 17, 17, 22, 20, 23, 28, 13, 16, 41, 14, 42, 43, 15, 44, 45, 46, 47, 48, 18, 19, 50, 20, 24, 22, 23, 25, 26, 27, 52, 29, 32, 30, 31, 53, 54, 55, 56, 57, 58, 59, 60, 61, 34, 36, 33, 62, 35, 63, 37, 64, 38, 40, 39, 65, 38, 66, 67, 68, 39, 70, 69 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 16, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 15, bottom 13, below 44, 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, 69, 70 }, conformers { { x { { -56658, 10, -4 }, { -25769, 10, -4 }, { -37978, 10, -4 }, { -58863, 10, -4 }, { -43956, 10, -4 }, { 6594, 10, -3 }, { 57456, 10, -4 }, { -127, 10, -3 }, { 50314, 10, -4 }, { 35199, 10, -4 }, { -1527, 10, -4 }, { 62608, 10, -4 }, { 73799, 10, -4 }, { 66975, 10, -4 }, { 53009, 10, -4 }, { 64747, 10, -4 }, { 3744, 10, -3 }, { 27565, 10, -4 }, { 14554, 10, -4 }, { 11854, 10, -4 }, { -21633, 10, -4 }, { 2243, 10, -3 }, { -7267, 10, -4 }, { 4047, 10, -4 }, { -32233, 10, -4 }, { -21107, 10, -4 }, { -25656, 10, -4 }, { -8346, 10, -4 }, { -3166, 10, -4 }, { -34314, 10, -4 }, { -39782, 10, -4 }, { 1188, 10, -4 }, { -43942, 10, -4 }, { -13236, 10, -4 }, { -49411, 10, -4 }, { -386, 10, -4 }, { -888, 10, -3 }, { -51491, 10, -4 }, { -16093, 10, -4 }, { -46157, 10, -4 }, { 62395, 10, -4 }, { 77355, 10, -4 }, { 82273, 10, -4 }, { 72287, 10, -4 }, { 53016, 10, -4 }, { 4572, 10, -3 }, { 61421, 10, -4 }, { 75305, 10, -4 }, { 61189, 10, -4 }, { 29692, 10, -4 }, { 59002, 10, -4 }, { 21026, 10, -4 }, { -3003, 10, -3 }, { -20639, 10, -4 }, { -12442, 10, -4 }, { -24838, 10, -4 }, { -35972, 10, -4 }, { -19162, 10, -4 }, { -1603, 10, -3 }, { -1068, 10, -4 }, { -12639, 10, -4 }, { -28314, 10, -4 }, { -38605, 10, -4 }, { 6802, 10, -4 }, { -18935, 10, -4 }, { 9908, 10, -4 }, { -2098, 10, -4 }, { -6949, 10, -4 }, { -5901, 10, -3 }, { -11087, 10, -4 } }, y { { -10049, 10, -4 }, { 39611, 10, -4 }, { 13445, 10, -4 }, { 14565, 10, -4 }, { 26194, 10, -4 }, { 1131, 10, -3 }, { -22753, 10, -4 }, { -23676, 10, -4 }, { 349, 10, -3 }, { -14519, 10, -4 }, { -15735, 10, -4 }, { -453, 10, -3 }, { 5631, 10, -4 }, { 16019, 10, -4 }, { 17059, 10, -4 }, { -10622, 10, -4 }, { -1278, 10, -4 }, { 7956, 10, -4 }, { 33, 10, -2 }, { -10255, 10, -4 }, { -28369, 10, -4 }, { -18673, 10, -4 }, { -22396, 10, -4 }, { 12773, 10, -4 }, { -17751, 10, -4 }, { -40513, 10, -4 }, { -34181, 10, -4 }, { -14034, 10, -4 }, { 19171, 10, -4 }, { -7095, 10, -4 }, { -1875, 10, -3 }, { 15442, 10, -4 }, { 2564, 10, -4 }, { 28239, 10, -4 }, { -9094, 10, -4 }, { 16565, 10, -4 }, { 2451, 10, -3 }, { 1564, 10, -4 }, { 30909, 10, -4 }, { 13957, 10, -4 }, { -12263, 10, -4 }, { 10379, 10, -4 }, { 775, 10, -4 }, { 2558, 10, -3 }, { 24029, 10, -4 }, { 20296, 10, -4 }, { -3924, 10, -4 }, { -1307, 10, -3 }, { 18079, 10, -4 }, { 18518, 10, -4 }, { -26434, 10, -4 }, { -29372, 10, -4 }, { -46778, 10, -4 }, { -38488, 10, -4 }, { -46828, 10, -4 }, { -26891, 10, -4 }, { -37918, 10, -4 }, { -42591, 10, -4 }, { -6345, 10, -4 }, { -11164, 10, -4 }, { -23223, 10, -4 }, { -6146, 10, -4 }, { -26872, 10, -4 }, { 10694, 10, -4 }, { 33337, 10, -4 }, { 19296, 10, -4 }, { 6044, 10, -4 }, { 22459, 10, -4 }, { 9042, 10, -4 }, { 26615, 10, -4 } }, z { { 24298, 10, -4 }, { 18009, 10, -4 }, { -2765, 10, -3 }, { -21707, 10, -4 }, { -11083, 10, -4 }, { -25368, 10, -4 }, { 14432, 10, -4 }, { -16787, 10, -4 }, { -104, 10, -3 }, { -1096, 10, -4 }, { 4998, 10, -4 }, { -208, 10, -4 }, { -3242, 10, -4 }, { -11977, 10, -4 }, { -5903, 10, -4 }, { 13612, 10, -4 }, { 46, 10, -3 }, { 3497, 10, -4 }, { 5037, 10, -4 }, { 3515, 10, -4 }, { -4767, 10, -4 }, { 476, 10, -4 }, { -6019, 10, -4 }, { 8217, 10, -4 }, { -1544, 10, -4 }, { 4814, 10, -4 }, { -18626, 10, -4 }, { 17898, 10, -4 }, { -1864, 10, -4 }, { -10302, 10, -4 }, { 10144, 10, -4 }, { 21607, 10, -4 }, { -7368, 10, -4 }, { 1446, 10, -4 }, { 13074, 10, -4 }, { -16321, 10, -4 }, { 24917, 10, -4 }, { 4319, 10, -4 }, { 14836, 10, -4 }, { -16735, 10, -4 }, { -7993, 10, -4 }, { 5987, 10, -4 }, { -8184, 10, -4 }, { -12086, 10, -4 }, { 2553, 10, -4 }, { -13422, 10, -4 }, { 21614, 10, -4 }, { 15179, 10, -4 }, { -30483, 10, -4 }, { 4864, 10, -4 }, { 23298, 10, -4 }, { -736, 10, -4 }, { 3495, 10, -4 }, { 15471, 10, -4 }, { 2478, 10, -4 }, { -26768, 10, -4 }, { -18568, 10, -4 }, { -21376, 10, -4 }, { 1705, 10, -3 }, { 25549, 10, -4 }, { 21583, 10, -4 }, { -19307, 10, -4 }, { 17223, 10, -4 }, { 2962, 10, -3 }, { -6272, 10, -4 }, { -18857, 10, -4 }, { -1879, 10, -3 }, { -22824, 10, -4 }, { 6693, 10, -4 }, { 35339, 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 "0401537400000001" }, { 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 { 1565766, 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 { 55821, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software 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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, 108, 55, 127, 146, 63, 112, 130, 49, 150, 129, 42, 5, 103, 48, 68, 29, 156, 81, 46, 20, 99, 40, 77, 61, 67, 147, 152, 23, 106, 140, 28, 18, 6, 82, 51, 139, 60, 154, 145, 84, 74, 88, 100, 124, 132, 39, 8, 113, 155, 69, 43, 131, 86, 121, 11, 144, 125, 80, 64, 137, 149, 104, 75, 126, 128, 109, 12, 102, 25, 54, 33, 151, 70, 148, 66, 116, 72, 79, 101, 118, 105, 114, 78, 157, 153, 9, 59, 85, 123, 83, 19, 143, 62, 115, 117, 138, 122, 94, 32, 92, 27, 134, 107, 90, 136, 13, 38, 91, 24, 142, 37, 65, 35, 89, 73, 56, 141, 133, 87, 120, 41, 110, 15, 95, 26, 71, 57, 45, 53, 76, 22, 14, 135, 96, 17, 50, 44, 97, 119, 16, 31, 111, 7, 30, 47, 52, 2, 93, 4, 98, 10, 36, 34, 21, 3, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software 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"11", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "3 21 26 27 hydrophobe", "3 9 10 17 cation", "5 9 12 13 14 15 rings", "6 10 17 18 19 20 22 rings", "6 24 29 32 34 37 39 rings", "6 25 30 31 33 35 38 rings" } } }, count { heavy-atom 40, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }