PC-Compounds ::= { { id { id cid 60190156 }, 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 }, element { o, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 16, 20, 57, 19, 29, 32, 9, 10, 19, 11, 13, 16, 14, 18, 41, 9, 10, 11, 12, 33, 34, 35, 36, 37, 38, 14, 15, 14, 20, 39, 18, 25, 17, 21, 22, 40, 27, 26, 42, 43, 23, 44, 45, 24, 46, 47, 24, 48, 49, 50, 51, 28, 52, 30, 53, 54, 29, 55, 29, 56, 31, 58, 59, 60, 61, 62, 63, 64, 65 }, order { double, single, single, double, 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, single, double, single, single, single, single, single, single, single, single, 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, single } }, stereo { tetrahedral { center 13, above 6, top 20, bottom 14, below 39, 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 }, conformers { { x { { -36068, 10, -4 }, { -27283, 10, -4 }, { 22652, 10, -4 }, { 43561, 10, -4 }, { 13759, 10, -4 }, { -22836, 10, -4 }, { -135, 10, -3 }, { 694, 10, -4 }, { 12184, 10, -4 }, { 1847, 10, -4 }, { -12431, 10, -4 }, { 3769, 10, -4 }, { -20811, 10, -4 }, { -6501, 10, -4 }, { 1558, 10, -3 }, { -34148, 10, -4 }, { -44364, 10, -4 }, { 12074, 10, -4 }, { 23045, 10, -4 }, { -24865, 10, -4 }, { -41433, 10, -4 }, { -58281, 10, -4 }, { -5084, 10, -3 }, { -63435, 10, -4 }, { 28874, 10, -4 }, { 34141, 10, -4 }, { 21241, 10, -4 }, { 3813, 10, -3 }, { 34357, 10, -4 }, { 43933, 10, -4 }, { 5572, 10, -3 }, { 39085, 10, -4 }, { 9276, 10, -4 }, { 20958, 10, -4 }, { 3802, 10, -4 }, { -6079, 10, -4 }, { -1548, 10, -3 }, { -11304, 10, -4 }, { -26612, 10, -4 }, { -44969, 10, -4 }, { -6594, 10, -4 }, { -17137, 10, -4 }, { -34147, 10, -4 }, { -30988, 10, -4 }, { -43891, 10, -4 }, { -65017, 10, -4 }, { -58468, 10, -4 }, { -46706, 10, -4 }, { -52641, 10, -4 }, { -69049, 10, -4 }, { -70045, 10, -4 }, { 32098, 10, -4 }, { 29811, 10, -4 }, { 39316, 10, -4 }, { 17677, 10, -4 }, { 48366, 10, -4 }, { -29908, 10, -4 }, { 38778, 10, -4 }, { 47825, 10, -4 }, { 61394, 10, -4 }, { 62483, 10, -4 }, { 52307, 10, -4 }, { 31434, 10, -4 }, { 35804, 10, -4 }, { 47684, 10, -4 } }, y { { 2137, 10, -3 }, { -31689, 10, -4 }, { 36966, 10, -4 }, { -41225, 10, -4 }, { 24006, 10, -4 }, { 2857, 10, -4 }, { -26971, 10, -4 }, { 9489, 10, -4 }, { 17793, 10, -4 }, { 1821, 10, -3 }, { 11143, 10, -4 }, { -5569, 10, -4 }, { -11925, 10, -4 }, { -14651, 10, -4 }, { -12328, 10, -4 }, { 9187, 10, -4 }, { 391, 10, -4 }, { -25856, 10, -4 }, { 32551, 10, -4 }, { -17854, 10, -4 }, { -11, 10, -2 }, { 6734, 10, -4 }, { 8767, 10, -4 }, { 7806, 10, -4 }, { -8637, 10, -4 }, { 36265, 10, -4 }, { -35785, 10, -4 }, { -18475, 10, -4 }, { -31843, 10, -4 }, { 45754, 10, -4 }, { 49366, 10, -4 }, { -54746, 10, -4 }, { 25028, 10, -4 }, { 12287, 10, -4 }, { 12944, 10, -4 }, { 25598, 10, -4 }, { 21654, 10, -4 }, { 766, 10, -3 }, { -16591, 10, -4 }, { -9333, 10, -4 }, { -35612, 10, -4 }, { -16489, 10, -4 }, { -13294, 10, -4 }, { 807, 10, -4 }, { -11298, 10, -4 }, { 399, 10, -4 }, { 16577, 10, -4 }, { 1891, 10, -3 }, { 6257, 10, -4 }, { -1237, 10, -4 }, { 16409, 10, -4 }, { 1712, 10, -4 }, { 40976, 10, -4 }, { 27119, 10, -4 }, { -45995, 10, -4 }, { -15549, 10, -4 }, { -35252, 10, -4 }, { 54978, 10, -4 }, { 41248, 10, -4 }, { 40429, 10, -4 }, { 5621, 10, -3 }, { 54273, 10, -4 }, { -56064, 10, -4 }, { -58428, 10, -4 }, { -6084, 10, -3 } }, z { { -393, 10, -3 }, { -20737, 10, -4 }, { 16193, 10, -4 }, { 10179, 10, -4 }, { -545, 10, -4 }, { -8839, 10, -4 }, { -284, 10, -3 }, { -7396, 10, -4 }, { -13546, 10, -4 }, { 5351, 10, -4 }, { -15282, 10, -4 }, { -4823, 10, -4 }, { -8981, 10, -4 }, { -5752, 10, -4 }, { -901, 10, -4 }, { -3568, 10, -4 }, { 2971, 10, -4 }, { 168, 10, -4 }, { 472, 10, -3 }, { -22468, 10, -4 }, { 17908, 10, -4 }, { 1944, 10, -4 }, { 24675, 10, -4 }, { 16256, 10, -4 }, { 2017, 10, -4 }, { -475, 10, -3 }, { 3832, 10, -4 }, { 57, 10, -2 }, { 6563, 10, -4 }, { 1963, 10, -4 }, { -6966, 10, -4 }, { 10885, 10, -4 }, { -21237, 10, -4 }, { -17015, 10, -4 }, { 14738, 10, -4 }, { 6883, 10, -4 }, { -15701, 10, -4 }, { -25619, 10, -4 }, { -972, 10, -4 }, { -1964, 10, -4 }, { -2725, 10, -4 }, { -30113, 10, -4 }, { -26077, 10, -4 }, { 20577, 10, -4 }, { 21118, 10, -4 }, { -3951, 10, -4 }, { -2841, 10, -4 }, { 24219, 10, -4 }, { 35166, 10, -4 }, { 18898, 10, -4 }, { 1765, 10, -3 }, { 1489, 10, -4 }, { -13646, 10, -4 }, { -786, 10, -3 }, { 4404, 10, -4 }, { 791, 10, -3 }, { -29394, 10, -4 }, { 4912, 10, -4 }, { 11179, 10, -4 }, { -9751, 10, -4 }, { -1749, 10, -4 }, { -16137, 10, -4 }, { 18611, 10, -4 }, { 1104, 10, -4 }, { 13854, 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 "03966DCC00000001" }, { 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 { 789096, 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 { 66157, 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 { "10190108 129 17832721428033923179", "1100329 8 18341894103945897270", "11007060 377 17623293084193536896", "11297750 10 17823977827832955789", "11763715 3 16410649312042779103", "12633257 1 18265635199407564547", "12788726 201 17978237058800130334", "13140716 1 18338799017479280855", "133893 2 18118936261167667679", "13540713 4 17967807211958546525", "13540713 5 18201146754746831767", "14028597 1 18060149742840136600", "14114211 68 17969813867986571142", 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18057614363473528125", "6058803 2 18200860872975790119", "6679774 75 18040993008268863138", "6703917 75 17831880301132414956", "79837 15 17688869057311331920", "9896288 288 17907308993420297667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62012, 10, -2 }, { 1141, 10, -2 }, { 707, 10, -2 }, { 169, 10, -2 }, { 985, 10, -2 }, { 97, 10, -2 }, { 2, 10, -2 }, { -588, 10, -2 }, { 52, 10, -1 }, { -174, 10, -1 }, { 132, 10, -2 }, { 217, 10, -2 }, { 29, 10, -2 }, { -302, 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 { 133971, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3426, 10, -1 } } } } }, data { { 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, 20, 28, 18, 11, 29, 6, 13, 26, 23, 24, 10, 4, 14, 9, 19, 15, 8, 16, 5, 7, 22, 3, 27, 21, 12, 17, 2, 25 } } } } }, 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 { "30", "1 -0.57", "10 0.22", "11 0.3", "12 -0.16", "13 0.48", "14 -0.33", "16 0.57", "17 0.06", "18 -0.15", "19 0.57", "2 -0.68", "20 0.28", "25 -0.15", "26 0.06", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "32 0.28", "4 -0.36", "41 0.27", "5 -0.51", "52 0.15", "55 0.15", "56 0.15", "57 0.4", "6 -0.66", "7 0.03", "8 0.16", "9 0.22" } }, { 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 { 92, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "4 5 8 9 10 rings", "5 17 21 22 23 24 rings", "5 7 12 14 15 18 rings", "6 15 18 25 27 28 29 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 32, 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 } } }