PC-Compounds ::= { { id { id cid 69755665 }, 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 }, element { o, o, n, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 13, 7, 8, 11, 9, 10, 12, 13, 19, 44, 27, 31, 9, 33, 34, 10, 35, 36, 37, 38, 39, 40, 13, 41, 42, 14, 15, 16, 17, 20, 18, 43, 21, 45, 21, 46, 22, 23, 24, 47, 48, 25, 49, 26, 50, 27, 51, 28, 52, 28, 53, 29, 54, 30, 55, 32, 56, 32, 57, 58 }, order { double, double, 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, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 20, ltop 15, lbottom 47, right 24, rtop 27, rbottom 51, parity any, type planar } }, 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 }, conformers { { x { { -30135, 10, -4 }, { 44998, 10, -4 }, { 19449, 10, -4 }, { -7733, 10, -4 }, { 51309, 10, -4 }, { -5389, 10, -3 }, { 14028, 10, -4 }, { 8931, 10, -4 }, { 2506, 10, -4 }, { -2586, 10, -4 }, { 30635, 10, -4 }, { -21512, 10, -4 }, { 43043, 10, -4 }, { -26339, 10, -4 }, { -28118, 10, -4 }, { -29157, 10, -4 }, { -32715, 10, -4 }, { -33755, 10, -4 }, { 63744, 10, -4 }, { -2526, 10, -3 }, { -35533, 10, -4 }, { 70743, 10, -4 }, { 68999, 10, -4 }, { -34069, 10, -4 }, { 82998, 10, -4 }, { 81253, 10, -4 }, { -47996, 10, -4 }, { 88253, 10, -4 }, { -54244, 10, -4 }, { -67388, 10, -4 }, { -66668, 10, -4 }, { -7379, 10, -3 }, { 2177, 10, -3 }, { 10443, 10, -4 }, { 5146, 10, -4 }, { 12966, 10, -4 }, { -1641, 10, -4 }, { 6154, 10, -4 }, { 789, 10, -4 }, { -10549, 10, -4 }, { 28235, 10, -4 }, { 33213, 10, -4 }, { -2781, 10, -3 }, { 4828, 10, -3 }, { -34146, 10, -4 }, { -35949, 10, -4 }, { -15128, 10, -4 }, { -39112, 10, -4 }, { 66762, 10, -4 }, { 64186, 10, -4 }, { -30639, 10, -4 }, { 88448, 10, -4 }, { 85358, 10, -4 }, { 97795, 10, -4 }, { -49192, 10, -4 }, { -72632, 10, -4 }, { -712, 10, -2 }, { -8403, 10, -3 } }, y { { 8949, 10, -4 }, { 1493, 10, -4 }, { 10784, 10, -4 }, { 2586, 10, -4 }, { 9328, 10, -4 }, { -1772, 10, -4 }, { -639, 10, -4 }, { 20748, 10, -4 }, { -7253, 10, -4 }, { 14556, 10, -4 }, { 16827, 10, -4 }, { 99, 10, -3 }, { 8259, 10, -4 }, { -11204, 10, -4 }, { -11833, 10, -4 }, { -22342, 10, -4 }, { -23601, 10, -4 }, { -3411, 10, -3 }, { 2932, 10, -4 }, { -394, 10, -4 }, { -3474, 10, -3 }, { 5154, 10, -4 }, { -5596, 10, -4 }, { 9382, 10, -4 }, { -1152, 10, -4 }, { -11902, 10, -4 }, { 10068, 10, -4 }, { -968, 10, -3 }, { 22359, 10, -4 }, { 22506, 10, -4 }, { -1233, 10, -4 }, { 10529, 10, -4 }, { -822, 10, -3 }, { 2588, 10, -4 }, { 24811, 10, -4 }, { 29121, 10, -4 }, { -15352, 10, -4 }, { -11703, 10, -4 }, { 1153, 10, -3 }, { 21948, 10, -4 }, { 18433, 10, -4 }, { 2659, 10, -3 }, { -21979, 10, -4 }, { 1542, 10, -3 }, { -24277, 10, -4 }, { -42783, 10, -4 }, { 173, 10, -4 }, { -43904, 10, -4 }, { 11775, 10, -4 }, { -7815, 10, -4 }, { 17695, 10, -4 }, { 578, 10, -4 }, { -18545, 10, -4 }, { -1459, 10, -3 }, { 31676, 10, -4 }, { 31937, 10, -4 }, { -10845, 10, -4 }, { 10404, 10, -4 } }, z { { 17615, 10, -4 }, { 16421, 10, -4 }, { 11788, 10, -4 }, { 15571, 10, -4 }, { -479, 10, -3 }, { -10633, 10, -4 }, { 4291, 10, -4 }, { 14285, 10, -4 }, { 11884, 10, -4 }, { 22184, 10, -4 }, { 4561, 10, -4 }, { 13923, 10, -4 }, { 6375, 10, -4 }, { 7304, 10, -4 }, { -6515, 10, -4 }, { 15214, 10, -4 }, { -12426, 10, -4 }, { 9303, 10, -4 }, { -6973, 10, -4 }, { -15086, 10, -4 }, { -4517, 10, -4 }, { -18831, 10, -4 }, { 2734, 10, -4 }, { -18197, 10, -4 }, { -20985, 10, -4 }, { 582, 10, -4 }, { -13428, 10, -4 }, { -11278, 10, -4 }, { -12059, 10, -4 }, { -7525, 10, -4 }, { -6251, 10, -4 }, { -4542, 10, -4 }, { 2632, 10, -4 }, { -5578, 10, -4 }, { 481, 10, -3 }, { 20104, 10, -4 }, { 5845, 10, -4 }, { 21224, 10, -4 }, { 32174, 10, -4 }, { 23529, 10, -4 }, { -6018, 10, -4 }, { 8871, 10, -4 }, { 25994, 10, -4 }, { -12357, 10, -4 }, { -23186, 10, -4 }, { 15461, 10, -4 }, { -18979, 10, -4 }, { -9118, 10, -4 }, { -26478, 10, -4 }, { 12153, 10, -4 }, { -24305, 10, -4 }, { -30219, 10, -4 }, { 8132, 10, -4 }, { -12954, 10, -4 }, { -14387, 10, -4 }, { -6312, 10, -4 }, { -406, 10, -3 }, { -991, 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 "0428631100000002" }, { 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 { 991149, 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 { "10 15 11674877792787576804", "10119406 146 18131638859337915251", "10165383 225 18335136459049283549", "10369192 42 15068624876827124635", "10391435 84 17988915713581851602", "10674148 151 17275100597024156641", "10930396 42 8790597079610255213", "11135609 201 13190341288144046464", "11135926 11 18059585662930351502", "11200772 48 18343581811619342417", "11273773 46 18202847655831621295", "11828042 74 18059861670518800653", "12082328 90 17240488030784158514", "13761468 95 17678162811849768477", "13782708 43 17985258831891409359", "14068700 675 12175608591096080125", "14279260 333 17418099772254928841", "15064986 266 18114749351386702715", "15183329 4 18260831475944551440", "15188451 53 15697999622566047448", "15230672 131 18409722950494328994", "15347590 135 9439405726590336092", "15510800 12 17203620293639843718", "16114785 44 13037531054456609859", "16992610 120 18259988150246265093", "18927931 339 17918004892453955898", "20721686 56 17346331353801496902", "21756936 100 16081087073989582425", "23198884 109 18409162221370919333", "23559900 14 17773865570592965065", "23576562 1 18041846245396375789", "249057 25 13398630601840411946", "25269216 80 17458911551696774787", "32027 91 17059770143468800002", "3383291 50 17203606004167930287", "3610482 184 17458060465134560230", "3663271 9 12103572966164141726", "38570 142 17240479195667197977", "4098825 35 17603303735192981258", "4107672 100 18187082862744782591", "4149490 64 14116934973072059837", "4394409 98 18272373074722825870", "44802255 64 18186803561248818499", "469060 322 12685084926488369083", "484985 159 17917156104037861979", "504579 68 18413392012870265114", "5265222 85 18261394515480635618", "563151 40 18040150730284945347", "5937810 71 13912906258676026870", "59682541 35 10809352130685644820", "6371009 1 12751234835232555124", "6523845 18 13479136808681581780", "6703917 75 17894634734599063235", "9689198 14 15647334100313112004" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62688, 10, -2 }, { 2442, 10, -2 }, { 276, 10, -2 }, { 207, 10, -2 }, { 4624, 10, -2 }, { 211, 10, -2 }, { -17, 10, -2 }, { -194, 10, -2 }, { 1483, 10, -2 }, { -523, 10, -2 }, { -15, 10, -2 }, { 57, 10, -2 }, { -42, 10, -2 }, { 14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1351348, 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 { 3412, 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 { 2, 29, 111, 18, 79, 116, 37, 4, 72, 44, 54, 19, 133, 35, 73, 107, 75, 104, 32, 51, 105, 33, 53, 120, 85, 58, 26, 86, 22, 34, 106, 13, 47, 125, 5, 25, 77, 103, 130, 109, 14, 41, 128, 99, 115, 132, 119, 126, 28, 102, 91, 94, 123, 127, 68, 66, 74, 110, 82, 50, 90, 15, 93, 27, 117, 124, 11, 31, 56, 87, 16, 8, 78, 100, 112, 113, 131, 70, 121, 48, 7, 43, 64, 114, 42, 46, 52, 36, 55, 23, 81, 135, 62, 57, 1, 65, 89, 59, 45, 6, 17, 84, 21, 136, 108, 60, 39, 61, 134, 76, 67, 88, 101, 83, 63, 69, 92, 12, 24, 96, 122, 118, 30, 10, 49, 98, 20, 80, 71, 3, 95, 9, 97, 38, 40, 129 } } } } }, 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 { "48", "1 -0.57", "10 0.3", "11 0.33", "12 0.54", "13 0.57", "14 0.09", "15 0.03", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.57", "20 -0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.18", "25 -0.15", "26 -0.15", "27 0.34", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "31 0.16", "32 -0.15", "4 -0.66", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "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", "6 -0.62", "7 0.27", "8 0.27", "9 0.3" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 5 donor", "1 6 acceptor", "6 14 15 16 17 18 21 rings", "6 19 22 23 25 26 28 rings", "6 3 4 7 8 9 10 rings", "6 6 27 29 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }