PC-Compounds ::= { { id { id cid 58988108 }, 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 }, element { s, f, 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, 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, 1, 1, 1, 2, 3, 3, 4, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31 }, aid2 { 5, 6, 8, 24, 32, 16, 20, 19, 19, 21, 45, 56, 57, 10, 11, 12, 13, 14, 15, 33, 34, 35, 36, 37, 38, 39, 40, 41, 16, 42, 18, 43, 17, 18, 19, 44, 22, 25, 23, 26, 27, 29, 24, 46, 28, 31, 47, 30, 48, 32, 49, 30, 50, 51, 52, 53, 54, 32, 55 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, 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, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 63476, 10, -4 }, { -2837, 10, -3 }, { -18032, 10, -4 }, { 5552, 10, -4 }, { 76734, 10, -4 }, { 5903, 10, -3 }, { 15761, 10, -4 }, { 61808, 10, -4 }, { -45445, 10, -4 }, { -32061, 10, -4 }, { -50278, 10, -4 }, { -43612, 10, -4 }, { -56753, 10, -4 }, { -31005, 10, -4 }, { -20975, 10, -4 }, { -18864, 10, -4 }, { -7778, 10, -4 }, { -8834, 10, -4 }, { 499, 10, -3 }, { -20731, 10, -4 }, { 29159, 10, -4 }, { -31125, 10, -4 }, { 38541, 10, -4 }, { 51732, 10, -4 }, { -12917, 10, -4 }, { 32966, 10, -4 }, { -33704, 10, -4 }, { 55539, 10, -4 }, { -3957, 10, -3 }, { 46157, 10, -4 }, { -15499, 10, -4 }, { -25892, 10, -4 }, { -51394, 10, -4 }, { -43326, 10, -4 }, { -59992, 10, -4 }, { -36521, 10, -4 }, { -39887, 10, -4 }, { -53102, 10, -4 }, { -54273, 10, -4 }, { -59016, 10, -4 }, { -66045, 10, -4 }, { -39454, 10, -4 }, { -21527, 10, -4 }, { -304, 10, -4 }, { 13857, 10, -4 }, { 3547, 10, -3 }, { -4713, 10, -4 }, { 26292, 10, -4 }, { -41765, 10, -4 }, { 65738, 10, -4 }, { -4589, 10, -3 }, { -33297, 10, -4 }, { -46133, 10, -4 }, { 4913, 10, -3 }, { -9405, 10, -4 }, { 57363, 10, -4 }, { 69472, 10, -4 } }, y { { -1909, 10, -4 }, { 50623, 10, -4 }, { 7044, 10, -4 }, { -6645, 10, -4 }, { -3297, 10, -4 }, { -11365, 10, -4 }, { -9156, 10, -4 }, { 13937, 10, -4 }, { -26599, 10, -4 }, { -22033, 10, -4 }, { -39396, 10, -4 }, { -29581, 10, -4 }, { -16135, 10, -4 }, { -9438, 10, -4 }, { -30491, 10, -4 }, { -5298, 10, -4 }, { -13756, 10, -4 }, { -26351, 10, -4 }, { -9632, 10, -4 }, { 18018, 10, -4 }, { -5322, 10, -4 }, { 26766, 10, -4 }, { -5495, 10, -4 }, { -1709, 10, -4 }, { 20283, 10, -4 }, { -1364, 10, -4 }, { 37779, 10, -4 }, { 225, 10, -3 }, { 24515, 10, -4 }, { 2419, 10, -4 }, { 31294, 10, -4 }, { 40043, 10, -4 }, { -37704, 10, -4 }, { -47761, 10, -4 }, { -42671, 10, -4 }, { -3774, 10, -3 }, { -20761, 10, -4 }, { -32525, 10, -4 }, { -6815, 10, -4 }, { -13781, 10, -4 }, { -19879, 10, -4 }, { -2678, 10, -4 }, { -40349, 10, -4 }, { -33081, 10, -4 }, { -11788, 10, -4 }, { -8528, 10, -4 }, { 13641, 10, -4 }, { -962, 10, -4 }, { 44686, 10, -4 }, { 5303, 10, -4 }, { 15683, 10, -4 }, { 2311, 10, -3 }, { 33048, 10, -4 }, { 5519, 10, -4 }, { 33073, 10, -4 }, { 1503, 10, -3 }, { 20557, 10, -4 } }, z { { -13986, 10, -4 }, { -18514, 10, -4 }, { 13636, 10, -4 }, { 25183, 10, -4 }, { -8126, 10, -4 }, { -24128, 10, -4 }, { 4206, 10, -4 }, { -20154, 10, -4 }, { -9506, 10, -4 }, { -3466, 10, -4 }, { -2345, 10, -4 }, { -24544, 10, -4 }, { -8276, 10, -4 }, { 2435, 10, -4 }, { -3888, 10, -4 }, { 7915, 10, -4 }, { 7494, 10, -4 }, { 1591, 10, -4 }, { 13154, 10, -4 }, { 5645, 10, -4 }, { 6749, 10, -4 }, { 8815, 10, -4 }, { -357, 10, -3 }, { -1069, 10, -4 }, { -5686, 10, -4 }, { 19573, 10, -4 }, { 65, 10, -3 }, { 11754, 10, -4 }, { 20918, 10, -4 }, { 22075, 10, -4 }, { -13852, 10, -4 }, { -10683, 10, -4 }, { 8431, 10, -4 }, { -3657, 10, -4 }, { -623, 10, -3 }, { -26322, 10, -4 }, { -29888, 10, -4 }, { -29177, 10, -4 }, { -13491, 10, -4 }, { 219, 10, -3 }, { -12748, 10, -4 }, { 3035, 10, -4 }, { -8411, 10, -4 }, { 1226, 10, -4 }, { -5443, 10, -4 }, { -13549, 10, -4 }, { -8258, 10, -4 }, { 28062, 10, -4 }, { 2973, 10, -4 }, { 13915, 10, -4 }, { 1956, 10, -3 }, { 29785, 10, -4 }, { 22941, 10, -4 }, { 32052, 10, -4 }, { -22662, 10, -4 }, { -29352, 10, -4 }, { -18429, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0384164C00000001" }, { 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 { 944528, 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 { 50766, 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 { "10165383 225 18128549167207999785", "10670039 82 18408888438875619710", "10871710 139 18261111846755834585", "11101153 10 18263932210151244324", "11315621 246 18342176682697749543", "11331351 85 17845091960433004115", "11477941 20 18338795718997385940", "12788726 201 18260540151890666482", "131258 43 17910964865223953175", "13540713 5 17970050167912232586", "13617811 41 18337672034924759942", "13690498 29 18131073757532350518", "13782708 43 17775288291970036534", "13911987 19 17822006566529820467", "14068700 675 18188480393083382261", "14114211 80 17907865006833425849", "14294032 229 18337675200911593441", "14556957 393 18187089493704952452", "14910302 57 17917709141048358978", "14955137 171 18123466353008479547", "15198563 99 18410284827159094701", "15289351 153 18042132128581863228", "15513586 35 17897469356711337128", "15575132 122 18187367567442493333", "15705408 1 17686318164723656063", "15961568 22 18049147071978627200", "16992828 155 17895758370415479196", "17686467 74 18195799885735790792", "17980427 26 16880472567278706403", "19958102 18 18273215279302811782", "20642791 239 17604698010663593139", "21033650 10 18408893914969387938", "21120745 212 18410296951799022993", "21641784 216 18335128817495316575", "21716022 299 17760940928000042821", "21756936 100 17677066663470827176", "21792964 463 17386003910790006781", "21927370 108 18261403303479641627", "22122407 14 15646771197921109062", "22393880 68 18059577958476304538", "244849 19 16773214254785810762", "249057 25 17822280285380325754", "255183 451 17908976953346130927", "3388396 114 17901120916426155948", "3552219 110 17676781958684010043", "3610482 184 18042145201575237710", "376196 1 17032747124398222345", "46194498 28 17988639770491532192", "469060 322 18334576850232240043", "497634 4 17560813159692452234", "508706 21 18413392021048801734", "5252454 2 18268150846855482376", "59755656 520 17416704452890869595", "6608658 132 18114180817569491412", "6677587 24 15441795606085681133", "7237137 82 18412823585968267849", "7808743 9 18261679156170016352" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62168, 10, -2 }, { 1532, 10, -2 }, { 526, 10, -2 }, { 22, 10, -1 }, { 2831, 10, -2 }, { 475, 10, -2 }, { -12, 10, -2 }, { -562, 10, -2 }, { -668, 10, -2 }, { -1259, 10, -2 }, { -265, 10, -2 }, { 167, 10, -2 }, { 53, 10, -2 }, { -96, 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 { 1327955, 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 { 3514, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 96, 38, 111, 60, 61, 49, 108, 101, 33, 75, 112, 78, 36, 100, 16, 130, 106, 126, 117, 52, 26, 64, 88, 50, 120, 116, 70, 48, 104, 39, 91, 129, 47, 86, 97, 74, 35, 77, 87, 92, 24, 99, 23, 123, 59, 65, 4, 122, 89, 12, 66, 17, 14, 8, 131, 15, 93, 18, 98, 43, 13, 41, 67, 32, 29, 72, 124, 128, 132, 125, 110, 102, 9, 115, 7, 63, 37, 30, 5, 11, 118, 90, 84, 68, 114, 85, 69, 95, 82, 19, 31, 54, 121, 6, 51, 22, 10, 62, 57, 113, 3, 79, 133, 76, 53, 42, 58, 127, 103, 21, 28, 34, 56, 107, 20, 40, 81, 105, 71, 46, 55, 45, 2, 94, 73, 25, 109, 80, 119, 83, 44, 27 } } } } }, 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 { "42", "1 1.45", "10 -0.14", "14 -0.15", "15 -0.15", "16 0.08", "17 0.09", "18 -0.15", "19 0.54", "2 -0.19", "20 0.08", "21 0.12", "22 -0.14", "23 -0.15", "24 -0.01", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.17", "30 -0.15", "31 -0.15", "32 0.19", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "54 0.15", "55 0.15", "56 0.42", "57 0.42", "6 -0.65", "7 -0.55", "8 -0.98", "9 0.14" } }, { 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "4 9 11 12 13 hydrophobe", "6 10 14 15 16 17 18 rings", "6 20 22 25 27 31 32 rings", "6 21 23 24 26 28 30 rings" } } }, count { heavy-atom 32, 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 2 } } }