PC-Compounds ::= { { id { id cid 54722083 }, 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 }, element { s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 5, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 5, 6, 24, 16, 41, 13, 19, 9, 10, 11, 13, 19, 23, 40, 46, 47, 12, 17, 15, 29, 30, 16, 18, 14, 16, 19, 20, 31, 32, 21, 33, 22, 34, 35, 36, 37, 22, 38, 39, 24, 25, 26, 27, 42, 28, 43, 28, 44, 45 }, order { single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 1, above 5, top 6, bottom 24, below -1, 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 }, conformers { { x { { -31763, 10, -4 }, { 2154, 10, -4 }, { 1332, 10, -3 }, { -8751, 10, -4 }, { -27826, 10, -4 }, { -43514, 10, -4 }, { 29883, 10, -4 }, { -16126, 10, -4 }, { -17816, 10, -4 }, { 33727, 10, -4 }, { 39841, 10, -4 }, { 24228, 10, -4 }, { 16944, 10, -4 }, { 6935, 10, -4 }, { 42562, 10, -4 }, { 10493, 10, -4 }, { 46811, 10, -4 }, { 28046, 10, -4 }, { -6854, 10, -4 }, { 30168, 10, -4 }, { 50426, 10, -4 }, { 41043, 10, -4 }, { -30182, 10, -4 }, { -3845, 10, -3 }, { -35719, 10, -4 }, { -52258, 10, -4 }, { -49527, 10, -4 }, { -57796, 10, -4 }, { 49038, 10, -4 }, { 36327, 10, -4 }, { 46605, 10, -4 }, { 50209, 10, -4 }, { 54679, 10, -4 }, { 21046, 10, -4 }, { 22592, 10, -4 }, { 25726, 10, -4 }, { 32821, 10, -4 }, { 60581, 10, -4 }, { 43797, 10, -4 }, { -12541, 10, -4 }, { 6749, 10, -4 }, { -30086, 10, -4 }, { -58995, 10, -4 }, { -53854, 10, -4 }, { -68546, 10, -4 }, { -1056, 10, -3 }, { -22382, 10, -4 } }, y { { -15064, 10, -4 }, { -15563, 10, -4 }, { 27992, 10, -4 }, { 20727, 10, -4 }, { -24349, 10, -4 }, { -21437, 10, -4 }, { 11765, 10, -4 }, { 4236, 10, -4 }, { -34162, 10, -4 }, { -1707, 10, -4 }, { 20962, 10, -4 }, { -10584, 10, -4 }, { 16435, 10, -4 }, { 6775, 10, -4 }, { 18436, 10, -4 }, { -5916, 10, -4 }, { -6316, 10, -4 }, { -23858, 10, -4 }, { 11462, 10, -4 }, { 20227, 10, -4 }, { -19496, 10, -4 }, { -28272, 10, -4 }, { 5971, 10, -4 }, { -2042, 10, -4 }, { 15964, 10, -4 }, { -63, 10, -4 }, { 17945, 10, -4 }, { 9931, 10, -4 }, { 2042, 10, -3 }, { 31284, 10, -4 }, { 8451, 10, -4 }, { 25541, 10, -4 }, { 85, 10, -4 }, { -31184, 10, -4 }, { 12644, 10, -4 }, { 30123, 10, -4 }, { 19271, 10, -4 }, { -2286, 10, -3 }, { -38551, 10, -4 }, { -3109, 10, -4 }, { -19891, 10, -4 }, { 22606, 10, -4 }, { -6115, 10, -4 }, { 25723, 10, -4 }, { 11476, 10, -4 }, { -32155, 10, -4 }, { -42754, 10, -4 } }, z { { -16075, 10, -4 }, { 1525, 10, -3 }, { -698, 10, -4 }, { 17509, 10, -4 }, { -3515, 10, -4 }, { -22924, 10, -4 }, { -689, 10, -4 }, { 2401, 10, -4 }, { -7255, 10, -4 }, { 2118, 10, -4 }, { -617, 10, -3 }, { 7406, 10, -4 }, { 1626, 10, -4 }, { 7257, 10, -4 }, { -2095, 10, -3 }, { 9979, 10, -4 }, { -281, 10, -4 }, { 10169, 10, -4 }, { 9717, 10, -4 }, { -29602, 10, -4 }, { 2512, 10, -4 }, { 7741, 10, -4 }, { 2282, 10, -4 }, { -5589, 10, -4 }, { 10284, 10, -4 }, { -5459, 10, -4 }, { 10414, 10, -4 }, { 2543, 10, -4 }, { -233, 10, -4 }, { -4982, 10, -4 }, { -22819, 10, -4 }, { -24313, 10, -4 }, { -4128, 10, -4 }, { 141, 10, -2 }, { -27404, 10, -4 }, { -28138, 10, -4 }, { -40182, 10, -4 }, { 637, 10, -4 }, { 9907, 10, -4 }, { -3638, 10, -4 }, { 2264, 10, -3 }, { 16669, 10, -4 }, { -11457, 10, -4 }, { 1664, 10, -3 }, { 2649, 10, -4 }, { -387, 10, -4 }, { -4233, 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 "0342FE2300000001" }, { 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 { 844658, 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 { 40621, 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 { "10074138 170 14820025637205900521", "10369192 42 16302082438541170084", "10622 236 18129074841161838695", "11796584 16 17561085825575297773", "12236239 1 18270963444796663081", "12553582 1 18264471906697804315", "12616971 3 18409730629858268465", "12788726 201 17917160411488932377", "13692114 37 14022639030276304343", "13726171 33 17558850595661369465", "13782708 43 16588601841708790337", "14289585 56 17751361681745290318", "15250474 111 18271232911150503951", "15537594 2 18342464789478160747", "1813 80 18045789987836901486", "20511986 3 18341880870998918104", "20600515 1 17060335189308720681", "20612939 158 18187369804729993001", "21033648 29 15936404533518567887", "21033650 10 16844190968510865424", "22393880 68 18200881802166468964", "23522609 53 18198651915893717505", "23557571 272 16271651062008943200", "23559900 14 17775269569647774992", "24771293 8 18410846682476168728", "3004659 81 18339921524193193554", "338550 245 18270681939713119415", "46194498 28 17458348524354301212", "463206 1 18409167727286449088", "469060 322 14924506485276073403", "5081480 168 17385732352761134894", "5281201 14 17531247210211675740", "6034566 193 16954246791262615468", "633830 44 17531246149513015625", "9981440 41 17690551314081182488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53579, 10, -2 }, { 1225, 10, -2 }, { 342, 10, -2 }, { 183, 10, -2 }, { 695, 10, -2 }, { 126, 10, -2 }, { -13, 10, -1 }, { 44, 10, -2 }, { -222, 10, -2 }, { -214, 10, -2 }, { -76, 10, -2 }, { 1, 10, -2 }, { -47, 10, -2 }, { -421, 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 { 1140939, 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 { 2991, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 138, 65, 83, 107, 100, 50, 127, 110, 106, 118, 139, 38, 73, 31, 87, 123, 78, 119, 53, 85, 147, 117, 136, 34, 43, 88, 137, 71, 140, 80, 37, 74, 40, 93, 27, 96, 9, 142, 92, 150, 129, 130, 112, 70, 151, 39, 149, 89, 42, 146, 125, 56, 61, 153, 21, 98, 18, 28, 152, 23, 59, 143, 133, 116, 69, 115, 51, 101, 41, 10, 134, 33, 122, 72, 99, 44, 36, 32, 108, 141, 132, 45, 114, 35, 47, 148, 68, 6, 3, 24, 14, 60, 111, 81, 126, 48, 128, 54, 64, 105, 76, 86, 16, 103, 12, 90, 94, 52, 20, 29, 19, 17, 113, 66, 145, 49, 124, 26, 91, 75, 82, 55, 135, 46, 97, 58, 30, 8, 109, 4, 63, 102, 67, 7, 25, 62, 144, 120, 5, 22, 77, 79, 95, 11, 2, 13, 57, 104, 121, 131, 15, 84 } } } } }, 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 { "38", "1 0.49", "10 0.12", "11 0.3", "12 0.03", "13 0.62", "14 0.03", "16 0.05", "17 -0.15", "18 -0.15", "19 0.62", "2 -0.53", "21 -0.15", "22 -0.15", "23 0.12", "24 0.06", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.45", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.36", "47 0.36", "5 0.05", "6 -0.5", "7 -0.48", "8 -0.55", "9 -0.82" } }, { 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 { 7, 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 { "8", "1 2 donor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 8 donor", "6 10 12 17 18 21 22 rings", "6 23 24 25 26 27 28 rings", "6 7 10 12 13 14 16 rings" } } }, count { heavy-atom 28, 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 7 } } }