PC-Compounds ::= { { id { id cid 70031909 }, 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, 71, 72 }, element { cl, o, o, o, o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 33, 34, 34, 35, 36, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 32, 17, 19, 16, 26, 31, 65, 31, 33, 38, 35, 39, 14, 15, 16, 22, 24, 26, 12, 13, 14, 40, 13, 41, 42, 43, 44, 45, 46, 18, 27, 17, 20, 47, 19, 29, 28, 48, 26, 49, 50, 22, 23, 31, 51, 52, 53, 25, 54, 55, 25, 56, 57, 58, 59, 30, 60, 33, 34, 32, 61, 32, 62, 35, 36, 63, 37, 37, 64, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 20, bottom 16, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 28, bottom 18, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 22, top 23, bottom 31, below 51, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -34633, 10, -4 }, { -4124, 10, -4 }, { 11971, 10, -4 }, { 17801, 10, -4 }, { 71368, 10, -4 }, { 53285, 10, -4 }, { -13952, 10, -4 }, { -34364, 10, -4 }, { -1394, 10, -4 }, { 33012, 10, -4 }, { -13505, 10, -4 }, { -14034, 10, -4 }, { -18688, 10, -4 }, { -269, 10, -4 }, { -9863, 10, -4 }, { 6087, 10, -4 }, { 7344, 10, -4 }, { -16874, 10, -4 }, { -16699, 10, -4 }, { 19045, 10, -4 }, { 54519, 10, -4 }, { 39229, 10, -4 }, { 59834, 10, -4 }, { 37538, 10, -4 }, { 52674, 10, -4 }, { 23169, 10, -4 }, { -11336, 10, -4 }, { -27769, 10, -4 }, { -24316, 10, -4 }, { -18981, 10, -4 }, { 59325, 10, -4 }, { -25342, 10, -4 }, { -25845, 10, -4 }, { -3995, 10, -3 }, { -36102, 10, -4 }, { -50206, 10, -4 }, { -48283, 10, -4 }, { -14314, 10, -4 }, { -45355, 10, -4 }, { -20678, 10, -4 }, { -4777, 10, -4 }, { -21566, 10, -4 }, { -29338, 10, -4 }, { -12548, 10, -4 }, { 4148, 10, -4 }, { 6885, 10, -4 }, { 9299, 10, -4 }, { -18174, 10, -4 }, { 27536, 10, -4 }, { 15879, 10, -4 }, { 58417, 10, -4 }, { 3567, 10, -3 }, { 36052, 10, -4 }, { 70615, 10, -4 }, { 58374, 10, -4 }, { 32671, 10, -4 }, { 34454, 10, -4 }, { 55474, 10, -4 }, { 5595, 10, -3 }, { -6243, 10, -4 }, { -29662, 10, -4 }, { -19737, 10, -4 }, { -41605, 10, -4 }, { -59691, 10, -4 }, { 74686, 10, -4 }, { -56691, 10, -4 }, { -23151, 10, -4 }, { -13902, 10, -4 }, { -5419, 10, -4 }, { -42222, 10, -4 }, { -47779, 10, -4 }, { -54047, 10, -4 } }, y { { -6264, 10, -4 }, { 3597, 10, -4 }, { -2307, 10, -3 }, { 25722, 10, -4 }, { -4652, 10, -4 }, { 6397, 10, -4 }, { 25189, 10, -4 }, { 43373, 10, -4 }, { -27166, 10, -4 }, { 13364, 10, -4 }, { -47788, 10, -4 }, { -60329, 10, -4 }, { -47317, 10, -4 }, { -41664, 10, -4 }, { -22148, 10, -4 }, { -18927, 10, -4 }, { -4232, 10, -4 }, { -9902, 10, -4 }, { -2637, 10, -4 }, { 2561, 10, -4 }, { 1413, 10, -4 }, { 601, 10, -4 }, { 13626, 10, -4 }, { 24948, 10, -4 }, { 26506, 10, -4 }, { 14953, 10, -4 }, { -29535, 10, -4 }, { 7566, 10, -4 }, { -5074, 10, -4 }, { -24665, 10, -4 }, { 1486, 10, -4 }, { -12382, 10, -4 }, { 21008, 10, -4 }, { 3333, 10, -4 }, { 30217, 10, -4 }, { 12543, 10, -4 }, { 25986, 10, -4 }, { 3125, 10, -3 }, { 52116, 10, -4 }, { -47143, 10, -4 }, { -64516, 10, -4 }, { -67698, 10, -4 }, { -45914, 10, -4 }, { -42761, 10, -4 }, { -46041, 10, -4 }, { -43974, 10, -4 }, { -3988, 10, -4 }, { -10162, 10, -4 }, { -4027, 10, -4 }, { 5903, 10, -4 }, { -7711, 10, -4 }, { -7879, 10, -4 }, { -1336, 10, -4 }, { 148, 10, -2 }, { 12045, 10, -4 }, { 34109, 10, -4 }, { 23371, 10, -4 }, { 29145, 10, -4 }, { 34756, 10, -4 }, { -38986, 10, -4 }, { 4355, 10, -4 }, { -30522, 10, -4 }, { -7112, 10, -4 }, { 9235, 10, -4 }, { -4694, 10, -4 }, { 32561, 10, -4 }, { 28345, 10, -4 }, { 42131, 10, -4 }, { 28016, 10, -4 }, { 62164, 10, -4 }, { 5262, 10, -3 }, { 49521, 10, -4 } }, z { { -43202, 10, -4 }, { 8778, 10, -4 }, { 20374, 10, -4 }, { 8323, 10, -4 }, { 7787, 10, -4 }, { 16187, 10, -4 }, { -37, 10, -4 }, { 4212, 10, -4 }, { 1759, 10, -4 }, { -4157, 10, -4 }, { 6388, 10, -4 }, { 14612, 10, -4 }, { 20461, 10, -4 }, { 329, 10, -3 }, { -8722, 10, -4 }, { 10356, 10, -4 }, { 6066, 10, -4 }, { -7309, 10, -4 }, { 6104, 10, -4 }, { 13134, 10, -4 }, { -7476, 10, -4 }, { -7973, 10, -4 }, { -15054, 10, -4 }, { -1187, 10, -3 }, { -10946, 10, -4 }, { 5596, 10, -4 }, { -2061, 10, -3 }, { 8356, 10, -4 }, { -18236, 10, -4 }, { -312, 10, -2 }, { 6766, 10, -4 }, { -30068, 10, -4 }, { 5165, 10, -4 }, { 13675, 10, -4 }, { 7292, 10, -4 }, { 15802, 10, -4 }, { 12611, 10, -4 }, { -12936, 10, -4 }, { 67, 10, -2 }, { -1693, 10, -4 }, { 18364, 10, -4 }, { 12099, 10, -4 }, { 21847, 10, -4 }, { 28133, 10, -4 }, { -5721, 10, -4 }, { 11274, 10, -4 }, { -4734, 10, -4 }, { 13987, 10, -4 }, { 15016, 10, -4 }, { 23119, 10, -4 }, { -12184, 10, -4 }, { -2133, 10, -4 }, { -18302, 10, -4 }, { -13441, 10, -4 }, { -25814, 10, -4 }, { -8378, 10, -4 }, { -22273, 10, -4 }, { -676, 10, -4 }, { -1737, 10, -3 }, { -22213, 10, -4 }, { -17569, 10, -4 }, { -40326, 10, -4 }, { 16181, 10, -4 }, { 19936, 10, -4 }, { 17018, 10, -4 }, { 14529, 10, -4 }, { -1872, 10, -3 }, { -11905, 10, -4 }, { -18423, 10, -4 }, { 3678, 10, -4 }, { 1737, 10, -3 }, { 561, 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 "042C9A2500000005" }, { 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 { 1399641, 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 { 60992, 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 { "10764073 3 17338491904272539003", "107951 10 18341629095879490271", "11115154 58 17412153819688999215", "11445158 3 17678175992877714530", "11763715 3 17469348257648219706", "12156800 1 17615455675247863495", "140371 6 17332788947943979665", "14040221 310 17983591972960144204", "14790565 3 18337118873460074136", "15131766 46 16662916883416725540", "15815584 197 17978825348896476769", "15968369 153 17914331531052360506", "17980427 26 18047752603439928711", "19319366 153 18267586814480572849", "21133665 82 18055934112690847652", "21756936 100 18411136935374242586", "23559900 14 17470176860514705259", "3298306 158 18198636444587443340", "3388396 114 17622721342378952380", "3411729 13 18051426067425049185", "3552219 110 17029397371317297638", "3610482 184 18191886697977678948", "4015057 19 15267050450505478184", "4058900 60 18195544596742296953", "469060 322 16155109623855022431", "508706 21 18270975630204359934", "6700243 42 17405761232861436718" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75342, 10, -2 }, { 1164, 10, -2 }, { 706, 10, -2 }, { 282, 10, -2 }, { 2179, 10, -2 }, { 501, 10, -2 }, { 341, 10, -2 }, { -1134, 10, -2 }, { -57, 10, -2 }, { -916, 10, -2 }, { -32, 10, -1 }, { -306, 10, -2 }, { 2, 10, 0 }, { -265, 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 { 1607753, 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 { 4166, 10, -1 } } } } }, 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 { 5, 36, 52, 37, 25, 34, 60, 39, 67, 66, 63, 51, 64, 57, 71, 61, 42, 72, 69, 54, 24, 45, 35, 59, 21, 48, 50, 27, 41, 18, 13, 29, 65, 30, 22, 32, 53, 38, 31, 43, 40, 10, 58, 62, 16, 20, 68, 46, 47, 2, 14, 56, 44, 7, 55, 17, 26, 28, 19, 11, 70, 33, 23, 12, 49, 9, 4, 15, 6, 3, 8, 1 } } } } }, 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 { "49", "1 -0.18", "10 -0.66", "11 -0.19", "12 -0.2", "13 -0.2", "14 0.4", "15 0.12", "16 0.57", "17 0.34", "18 -0.14", "19 0.57", "2 -0.56", "20 0.06", "21 0.06", "22 0.3", "24 0.3", "26 0.57", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.66", "32 0.18", "33 0.08", "34 -0.15", "35 0.08", "36 -0.15", "37 -0.15", "38 0.28", "39 0.28", "4 -0.57", "40 0.1", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "5 -0.65", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.5", "66 0.15", "7 -0.36", "8 -0.36", "9 -0.48" } }, { 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 { 116, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 5 6 31 anion", "6 10 21 22 23 24 25 rings", "6 15 18 27 29 30 32 rings", "6 28 33 34 35 36 37 rings", "7 2 9 15 16 17 18 19 rings" } } }, count { heavy-atom 39, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }