PC-Compounds ::= { { id { id cid 68965007 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 10, 6, 10, 37, 9, 16, 38, 25, 31, 6, 7, 8, 33, 34, 35, 12, 14, 13, 15, 10, 11, 36, 17, 18, 19, 39, 20, 40, 21, 41, 22, 42, 25, 43, 44, 26, 45, 27, 46, 23, 47, 24, 48, 23, 49, 24, 50, 51, 52, 29, 28, 53, 28, 54, 55, 30, 56, 32, 57, 32, 58, 59 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 36, 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, 57, 58, 59 }, conformers { { x { { -5545, 10, -4 }, { 516, 10, -3 }, { -29486, 10, -4 }, { -57881, 10, -4 }, { 2788, 10, -3 }, { 17412, 10, -4 }, { 34229, 10, -4 }, { 38466, 10, -4 }, { -17221, 10, -4 }, { -5426, 10, -4 }, { -16225, 10, -4 }, { 28483, 10, -4 }, { 44468, 10, -4 }, { 45787, 10, -4 }, { 42147, 10, -4 }, { -40771, 10, -4 }, { -9509, 10, -4 }, { -22028, 10, -4 }, { 34295, 10, -4 }, { 54152, 10, -4 }, { 51599, 10, -4 }, { 51831, 10, -4 }, { 45853, 10, -4 }, { 57833, 10, -4 }, { -53529, 10, -4 }, { -8595, 10, -4 }, { -21114, 10, -4 }, { -14398, 10, -4 }, { -60066, 10, -4 }, { -71829, 10, -4 }, { -69347, 10, -4 }, { -76626, 10, -4 }, { 22477, 10, -4 }, { 21099, 10, -4 }, { 14822, 10, -4 }, { -16966, 10, -4 }, { 447, 10, -3 }, { -28314, 10, -4 }, { 19551, 10, -4 }, { 41702, 10, -4 }, { 50449, 10, -4 }, { 37809, 10, -4 }, { -42374, 10, -4 }, { -38915, 10, -4 }, { -4953, 10, -4 }, { -2718, 10, -3 }, { 29828, 10, -4 }, { 5883, 10, -3 }, { 60569, 10, -4 }, { 5473, 10, -3 }, { 50375, 10, -4 }, { 65381, 10, -4 }, { -3356, 10, -4 }, { -25597, 10, -4 }, { -13676, 10, -4 }, { -56245, 10, -4 }, { -77249, 10, -4 }, { -72661, 10, -4 }, { -85773, 10, -4 } }, y { { -15117, 10, -4 }, { -4392, 10, -4 }, { -4892, 10, -4 }, { -14639, 10, -4 }, { -562, 10, -3 }, { -12032, 10, -4 }, { 6942, 10, -4 }, { -15465, 10, -4 }, { 2672, 10, -4 }, { -6601, 10, -4 }, { 1529, 10, -3 }, { 19426, 10, -4 }, { -13683, 10, -4 }, { 5951, 10, -4 }, { -26254, 10, -4 }, { 997, 10, -4 }, { 26441, 10, -4 }, { 15756, 10, -4 }, { 3092, 10, -3 }, { -22692, 10, -4 }, { 17443, 10, -4 }, { -35263, 10, -4 }, { 29927, 10, -4 }, { -33483, 10, -4 }, { -6581, 10, -4 }, { 3806, 10, -3 }, { 27373, 10, -4 }, { 38525, 10, -4 }, { -4983, 10, -4 }, { -12113, 10, -4 }, { -21409, 10, -4 }, { -20503, 10, -4 }, { -2572, 10, -4 }, { -12745, 10, -4 }, { -22135, 10, -4 }, { 5307, 10, -4 }, { 2957, 10, -4 }, { -14457, 10, -4 }, { 2034, 10, -3 }, { -5312, 10, -4 }, { -357, 10, -3 }, { -27859, 10, -4 }, { 11443, 10, -4 }, { 1052, 10, -4 }, { 26217, 10, -4 }, { 7197, 10, -4 }, { 4064, 10, -3 }, { -21302, 10, -4 }, { 16672, 10, -4 }, { -43644, 10, -4 }, { 38875, 10, -4 }, { -40492, 10, -4 }, { 46737, 10, -4 }, { 27727, 10, -4 }, { 47567, 10, -4 }, { 1595, 10, -4 }, { -11131, 10, -4 }, { -27815, 10, -4 }, { -26156, 10, -4 } }, z { { -7308, 10, -4 }, { 10268, 10, -4 }, { 1622, 10, -4 }, { 16032, 10, -4 }, { 448, 10, -4 }, { 9802, 10, -4 }, { 6303, 10, -4 }, { -4395, 10, -4 }, { 4315, 10, -4 }, { 1566, 10, -4 }, { -4007, 10, -4 }, { 3916, 10, -4 }, { -1686, 10, -3 }, { 14047, 10, -4 }, { 364, 10, -3 }, { 8635, 10, -4 }, { 1004, 10, -4 }, { -16682, 10, -4 }, { 9273, 10, -4 }, { -2129, 10, -3 }, { 19406, 10, -4 }, { -788, 10, -4 }, { 17018, 10, -4 }, { -13254, 10, -4 }, { 6088, 10, -4 }, { -6661, 10, -4 }, { -24348, 10, -4 }, { -19337, 10, -4 }, { -6024, 10, -4 }, { -8059, 10, -4 }, { 13692, 10, -4 }, { 1938, 10, -4 }, { -8652, 10, -4 }, { 20099, 10, -4 }, { 6416, 10, -4 }, { 14982, 10, -4 }, { 17244, 10, -4 }, { 4999, 10, -4 }, { -2184, 10, -4 }, { -23214, 10, -4 }, { 16341, 10, -4 }, { 13462, 10, -4 }, { 5688, 10, -4 }, { 19457, 10, -4 }, { 10867, 10, -4 }, { -2095, 10, -3 }, { 7397, 10, -4 }, { -30992, 10, -4 }, { 25481, 10, -4 }, { 5482, 10, -4 }, { 21196, 10, -4 }, { -16698, 10, -4 }, { -2762, 10, -4 }, { -34234, 10, -4 }, { -2531, 10, -3 }, { -13758, 10, -4 }, { -17417, 10, -4 }, { 21798, 10, -4 }, { 57, 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 "041C528F00000001" }, { 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 { 868629, 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 { 45672, 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 { "10462674 369 18339372847238880758", "11227688 84 17840590288629362894", "12342043 65 18341616962775882686", "12623949 98 18272943712477568750", "12633046 712 17828748561583498430", "12988421 55 17198504365079175928", "13383665 225 18114756970648604572", "13383668 251 18130493215930929090", "13533116 47 18131355236460780066", "13540713 4 18337657621388982572", "13636023 51 18272373130462506514", "13673619 4 18271531905077158163", "13690498 29 18337677386822964278", "13782708 43 18342179921145665335", "13835254 42 18343024389168194473", "14347332 77 18189618245958516974", "15131766 46 17487879310490354841", "15840311 113 18272381863001288905", "16994733 274 13190336864776027847", "18608769 82 18261957336564023564", "19311894 1 17835525916828143458", "1979834 28 18267864059184035536", "21424621 283 9367348128864270903", "22182313 1 18335405851444753292", "23081809 10 16845576435468043267", "24771293 8 18264767834693432361", "46194498 28 18342176644665237286", "57527295 17 17971201318501507538", "5912855 24 17558818722946683399", "70251023 43 18409735027867889122", "9962374 69 17988917881881739254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63773, 10, -2 }, { 1816, 10, -2 }, { 485, 10, -2 }, { 193, 10, -2 }, { 2325, 10, -2 }, { 237, 10, -2 }, { 62, 10, -2 }, { -1748, 10, -2 }, { -243, 10, -2 }, { -457, 10, -2 }, { 144, 10, -2 }, { -1, 10, 0 }, { 77, 10, -2 }, { 582, 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 { 1374684, 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 { 347, 10, 0 } } } } }, 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, 72, 76, 85, 91, 122, 145, 114, 2, 95, 75, 77, 81, 86, 124, 84, 106, 25, 131, 7, 28, 30, 68, 46, 140, 61, 67, 110, 136, 134, 51, 115, 129, 109, 113, 18, 39, 94, 142, 4, 56, 32, 135, 65, 126, 22, 66, 12, 74, 62, 60, 31, 125, 90, 10, 38, 48, 88, 121, 116, 71, 40, 79, 50, 137, 111, 29, 99, 100, 49, 41, 138, 87, 43, 120, 107, 132, 59, 26, 130, 47, 14, 34, 103, 52, 42, 8, 55, 70, 69, 63, 44, 127, 108, 83, 104, 118, 23, 101, 78, 57, 98, 117, 58, 143, 89, 80, 128, 3, 15, 139, 33, 36, 17, 37, 119, 13, 96, 123, 102, 53, 64, 19, 45, 54, 5, 82, 93, 11, 112, 27, 133, 35, 9, 144, 73, 20, 24, 105, 92, 16, 97, 6, 141, 21 } } } } }, 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 { "53", "1 -0.57", "10 0.57", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.41", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.73", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.17", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.9", "30 -0.15", "31 0.16", "32 -0.15", "37 0.37", "38 0.36", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.29", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.3", "7 -0.14", "8 -0.14", "9 0.47" } }, { 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 { 1, 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 1 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 11 17 18 26 27 28 rings", "6 4 25 29 30 31 32 rings", "6 7 12 14 19 21 23 rings", "6 8 13 15 20 22 24 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }