PC-Compounds ::= { { id { id cid 70252533 }, 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 }, element { o, n, n, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 27, 27 }, aid2 { 20, 21, 4, 13, 19, 17, 18, 22, 16, 19, 22, 19, 23, 22, 23, 26, 28, 28, 49, 50, 11, 12, 29, 30, 13, 31, 32, 14, 33, 34, 15, 15, 35, 36, 16, 37, 20, 38, 39, 21, 40, 41, 42, 43, 44, 45, 24, 25, 26, 27, 46, 47, 28, 48 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, double, 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, double, double, single, single, single, single } }, 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 }, conformers { { x { { -54194, 10, -4 }, { 16952, 10, -4 }, { -29647, 10, -4 }, { 16556, 10, -4 }, { -6341, 10, -4 }, { 6263, 10, -4 }, { -17716, 10, -4 }, { -15505, 10, -4 }, { -4642, 10, -4 }, { 48423, 10, -4 }, { 33522, 10, -4 }, { 5717, 10, -3 }, { 29605, 10, -4 }, { 5284, 10, -3 }, { 3807, 10, -3 }, { 29474, 10, -4 }, { -30059, 10, -4 }, { -41219, 10, -4 }, { 509, 10, -3 }, { -43555, 10, -4 }, { -54116, 10, -4 }, { -17336, 10, -4 }, { -5548, 10, -4 }, { -5111, 10, -4 }, { 5568, 10, -4 }, { -15305, 10, -4 }, { 5721, 10, -4 }, { -4959, 10, -4 }, { 52036, 10, -4 }, { 49505, 10, -4 }, { 31975, 10, -4 }, { 27953, 10, -4 }, { 6768, 10, -3 }, { 56492, 10, -4 }, { 5632, 10, -3 }, { 57552, 10, -4 }, { 32019, 10, -4 }, { -22236, 10, -4 }, { -28532, 10, -4 }, { -40755, 10, -4 }, { -41394, 10, -4 }, { -44781, 10, -4 }, { -44344, 10, -4 }, { -62726, 10, -4 }, { -55404, 10, -4 }, { 1385, 10, -3 }, { -23931, 10, -4 }, { 14009, 10, -4 }, { 4369, 10, -4 }, { -12432, 10, -4 } }, y { { 29339, 10, -4 }, { 17186, 10, -4 }, { 15845, 10, -4 }, { 30655, 10, -4 }, { 16913, 10, -4 }, { -3506, 10, -4 }, { -4211, 10, -4 }, { -4529, 10, -3 }, { -65726, 10, -4 }, { -3341, 10, -4 }, { -21, 10, -2 }, { 7387, 10, -4 }, { 12191, 10, -4 }, { 21737, 10, -4 }, { 2303, 10, -3 }, { 34156, 10, -4 }, { 30508, 10, -4 }, { 9213, 10, -4 }, { 9871, 10, -4 }, { 35326, 10, -4 }, { 15163, 10, -4 }, { 921, 10, -3 }, { -9886, 10, -4 }, { -24273, 10, -4 }, { -3108, 10, -3 }, { -31774, 10, -4 }, { -44984, 10, -4 }, { -5156, 10, -3 }, { -13345, 10, -4 }, { -2331, 10, -4 }, { -6289, 10, -4 }, { -8073, 10, -4 }, { 5936, 10, -4 }, { 6078, 10, -4 }, { 24068, 10, -4 }, { 28887, 10, -4 }, { 44657, 10, -4 }, { 3484, 10, -3 }, { 34021, 10, -4 }, { 10726, 10, -4 }, { -157, 10, -3 }, { 33028, 10, -4 }, { 46182, 10, -4 }, { 11093, 10, -4 }, { 12741, 10, -4 }, { -25831, 10, -4 }, { -27186, 10, -4 }, { -50366, 10, -4 }, { -70345, 10, -4 }, { -7049, 10, -3 } }, z { { -1509, 10, -4 }, { -315, 10, -4 }, { 796, 10, -4 }, { -297, 10, -4 }, { 238, 10, -4 }, { 77, 10, -4 }, { 664, 10, -4 }, { -5397, 10, -4 }, { 265, 10, -4 }, { -4227, 10, -4 }, { -428, 10, -4 }, { 2603, 10, -4 }, { -572, 10, -4 }, { -1091, 10, -4 }, { -673, 10, -4 }, { -526, 10, -4 }, { 679, 10, -4 }, { -5369, 10, -4 }, { 1, 10, -3 }, { 5885, 10, -4 }, { 168, 10, -4 }, { 56, 10, -3 }, { 411, 10, -4 }, { 496, 10, -4 }, { 624, 10, -3 }, { -5141, 10, -4 }, { 6171, 10, -4 }, { 281, 10, -4 }, { -1585, 10, -4 }, { -15107, 10, -4 }, { 958, 10, -3 }, { -7703, 10, -4 }, { -141, 10, -4 }, { 13482, 10, -4 }, { -11226, 10, -4 }, { 5741, 10, -4 }, { -595, 10, -4 }, { 7019, 10, -4 }, { -9599, 10, -4 }, { -16223, 10, -4 }, { -3437, 10, -4 }, { 16539, 10, -4 }, { 4726, 10, -4 }, { -523, 10, -3 }, { 10787, 10, -4 }, { 10928, 10, -4 }, { -9888, 10, -4 }, { 10656, 10, -4 }, { 35, 10, -3 }, { -411, 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 "042FF7F500000001" }, { 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 { 805564, 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 { 55951, 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 { "10050765 1 18122343738989105092", "10411042 1 17185877731894777222", "10940486 97 18189062052648295732", "1100329 8 18410569561984275202", "11488393 25 17756132402415673741", "11763715 3 17325509081397848420", "12107183 9 18335127675809482792", "12202916 173 17914907427087648606", "12553582 1 17182232842343148394", "12788726 201 17902500820323752458", "13540713 5 17898003784424956588", "13690498 29 17836952340218942900", "13785724 45 17116920215259898227", "138480 1 17617941331213108523", "140371 6 17400356145020350301", "14178342 30 18050269656239094088", "14790565 3 18410576162863660361", "14866123 147 18338514265348019634", "15042514 8 18050009088735515891", "15400415 2 18410573968262804140", "15664445 248 17624704448890400079", "15705408 1 17978229361817225807", "15927050 60 18412262818064799294", "16087824 20 18050289469229425555", "16728300 4 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520 18410569600137977260", "6058803 2 17970908002284299284", "6138700 20 18195532480903103702", "653340 110 18051967319282104456", "6679774 75 18115858608248288786", "7164475 11 17832707151124690260", "77188 2 17113820150657140903", "79837 15 18411140276853186233", "9709674 26 18197221562828732238", "9777508 108 18268143347921827928", "9981440 41 18409168801324108041" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53051, 10, -2 }, { 101, 10, -1 }, { 804, 10, -2 }, { 67, 10, -2 }, { 294, 10, -2 }, { 1512, 10, -2 }, { -1, 10, -2 }, { -1385, 10, -2 }, { 35, 10, -2 }, { -535, 10, -2 }, { -42, 10, -2 }, { -5, 10, -2 }, { 12, 10, -2 }, { -56, 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 { 1167865, 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 { 2793, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 43, 29, 32, 8, 6, 23, 44, 13, 4, 45, 27, 40, 22, 5, 7, 31, 37, 24, 19, 9, 28, 35, 41, 20, 2, 26, 30, 34, 46, 14, 33, 15, 25, 39, 21, 11, 17, 12, 18, 36, 38, 10, 16, 3 } } } } }, 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 { "31", "1 -0.56", "11 0.18", "13 -0.33", "14 0.18", "15 -0.18", "16 0.14", "17 0.37", "18 0.37", "19 0.6", "2 0.59", "20 0.28", "21 0.28", "22 0.72", "23 0.62", "25 -0.15", "26 0.16", "27 -0.15", "28 0.41", "3 -0.84", "37 0.15", "4 -0.71", "46 0.15", "47 0.15", "48 0.15", "49 0.4", "5 -0.62", "50 0.4", "6 -0.62", "7 -0.62", "8 -0.62", "9 -0.9" } }, { 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 { 5, 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 { "11", "1 1 acceptor", "1 4 acceptor", "1 9 donor", "3 8 9 28 cation", "4 2 5 6 19 cation", "4 3 5 7 22 cation", "5 2 4 13 15 16 rings", "6 1 3 17 18 20 21 rings", "6 10 11 12 13 14 15 rings", "6 5 6 7 19 22 23 rings", "6 8 24 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }