PC-Compounds ::= { { id { id cid 60158646 }, 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 }, element { s, f, 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, 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, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 3, 4, 5, 11, 22, 9, 10, 8, 13, 20, 8, 12, 14, 15, 16, 12, 30, 31, 17, 18, 13, 17, 32, 33, 34, 35, 36, 37, 38, 39, 40, 19, 21, 41, 22, 42, 23, 43, 44, 22, 45, 24, 25, 26, 46, 27, 47, 28, 48, 28, 49, 29, 50, 51, 52 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 17808, 10, -4 }, { -18674, 10, -4 }, { 24166, 10, -4 }, { 10233, 10, -4 }, { 2935, 10, -3 }, { -763, 10, -3 }, { 9131, 10, -4 }, { -3516, 10, -4 }, { 43693, 10, -4 }, { 26839, 10, -4 }, { 6777, 10, -4 }, { 12914, 10, -4 }, { 2235, 10, -4 }, { 52074, 10, -4 }, { 46745, 10, -4 }, { 46177, 10, -4 }, { 354, 10, -4 }, { 4572, 10, -4 }, { -8308, 10, -4 }, { -21771, 10, -4 }, { -405, 10, -3 }, { -10483, 10, -4 }, { -28666, 10, -4 }, { -24309, 10, -4 }, { -39415, 10, -4 }, { -30702, 10, -4 }, { -45807, 10, -4 }, { -41451, 10, -4 }, { -48287, 10, -4 }, { 32449, 10, -4 }, { 2972, 10, -3 }, { 62715, 10, -4 }, { 49927, 10, -4 }, { 51378, 10, -4 }, { 57371, 10, -4 }, { 41065, 10, -4 }, { 45108, 10, -4 }, { 56926, 10, -4 }, { 42764, 10, -4 }, { 4146, 10, -3 }, { 9398, 10, -4 }, { -12774, 10, -4 }, { -26415, 10, -4 }, { -23379, 10, -4 }, { -5731, 10, -4 }, { -16137, 10, -4 }, { -42897, 10, -4 }, { -27236, 10, -4 }, { -54158, 10, -4 }, { -43436, 10, -4 }, { -58847, 10, -4 }, { -47972, 10, -4 } }, y { { -5879, 10, -4 }, { -30938, 10, -4 }, { -16957, 10, -4 }, { 3993, 10, -4 }, { 1692, 10, -4 }, { 18199, 10, -4 }, { 3091, 10, -3 }, { 30928, 10, -4 }, { -537, 10, -4 }, { 15307, 10, -4 }, { -12941, 10, -4 }, { 17904, 10, -4 }, { 9475, 10, -4 }, { 7886, 10, -4 }, { -15409, 10, -4 }, { 3723, 10, -4 }, { -4967, 10, -4 }, { -26772, 10, -4 }, { -11344, 10, -4 }, { 15911, 10, -4 }, { -32827, 10, -4 }, { -25128, 10, -4 }, { 10462, 10, -4 }, { 14234, 10, -4 }, { 1677, 10, -4 }, { 922, 10, -3 }, { -3335, 10, -4 }, { 434, 10, -4 }, { -4919, 10, -4 }, { 16939, 10, -4 }, { 22883, 10, -4 }, { 5557, 10, -4 }, { 5609, 10, -4 }, { 18683, 10, -4 }, { -16837, 10, -4 }, { -19763, 10, -4 }, { -21494, 10, -4 }, { 3488, 10, -4 }, { 1397, 10, -3 }, { -2657, 10, -4 }, { -33062, 10, -4 }, { -6156, 10, -4 }, { 25636, 10, -4 }, { 9991, 10, -4 }, { -43548, 10, -4 }, { 21235, 10, -4 }, { -1327, 10, -4 }, { 12253, 10, -4 }, { -10187, 10, -4 }, { -1417, 10, -3 }, { -7018, 10, -4 }, { 2309, 10, -4 } }, z { { -12386, 10, -4 }, { 26714, 10, -4 }, { -19285, 10, -4 }, { -1983, 10, -3 }, { -2142, 10, -4 }, { 14072, 10, -4 }, { 10097, 10, -4 }, { 1399, 10, -3 }, { -5298, 10, -4 }, { 335, 10, -3 }, { -345, 10, -4 }, { 7681, 10, -4 }, { 10211, 10, -4 }, { 4332, 10, -4 }, { -3438, 10, -4 }, { -19774, 10, -4 }, { 9263, 10, -4 }, { -868, 10, -4 }, { 18344, 10, -4 }, { 15984, 10, -4 }, { 8242, 10, -4 }, { 17851, 10, -4 }, { 3724, 10, -4 }, { -898, 10, -3 }, { 5089, 10, -4 }, { -20317, 10, -4 }, { -6249, 10, -4 }, { -18953, 10, -4 }, { -31079, 10, -4 }, { 12594, 10, -4 }, { -4026, 10, -4 }, { 2909, 10, -4 }, { 14841, 10, -4 }, { 2598, 10, -4 }, { -1095, 10, -4 }, { 4865, 10, -4 }, { -12361, 10, -4 }, { -21951, 10, -4 }, { -21629, 10, -4 }, { -2728, 10, -3 }, { -8287, 10, -4 }, { 26731, 10, -4 }, { 18153, 10, -4 }, { 24994, 10, -4 }, { 7842, 10, -4 }, { -10435, 10, -4 }, { 14935, 10, -4 }, { -30161, 10, -4 }, { -5055, 10, -4 }, { -34347, 10, -4 }, { -29066, 10, -4 }, { -39303, 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 "0395F2B600000001" }, { 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 { 923097, 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 { 35587, 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 17968105201046936897", "10906281 52 18128559174445109640", "10930396 42 18051374558383136896", "11370993 70 17894629223480983855", "11578080 2 17898294059246188828", "12035758 1 18267880530045408635", "121448 382 18335140860567816393", "13149001 5 18265331883688723121", "13583140 156 16661512712594247544", "13911987 19 18336000725958294068", "14251764 3 18113330907992275261", "14787075 74 18343016692501630708", "15163728 17 16951401023420921341", "15324884 4 17826495954701018161", "1601671 61 8142081009363777822", "17349148 13 18339088086237505244", "17357779 13 18059027158531156720", "17492 54 18201991149037010732", "19319366 153 16534028427830150714", "20197701 30 17895183381625988954", "20691752 17 18410568457555454513", "20775438 99 17340088511030178687", "22182313 1 18123755519564300520", "22393880 68 18195215963441173829", "22907989 373 18121814774467864492", "23402539 116 18272091543990414000", "23419403 2 18051426350528166185", "23559900 14 18337685174289300080", "238 59 18192967470646687349", "2838139 119 15864339238593696629", "3380486 145 17765724902623186355", "3472631 163 15213842828469768325", "34934 24 17985836917335819393", "404807 78 17459737315801379959", "4409770 3 18264220256206345746", "44802255 64 17095538287908727494", "469060 322 17388004042927226187", "6669772 16 18194940049945964400", "7237137 82 17972905797309385166" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56172, 10, -2 }, { 884, 10, -2 }, { 315, 10, -2 }, { 248, 10, -2 }, { 236, 10, -2 }, { 104, 10, -2 }, { 83, 10, -2 }, { -61, 10, -2 }, { 623, 10, -2 }, { -2, 10, -2 }, { -223, 10, -2 }, { -213, 10, -2 }, { 57, 10, -2 }, { 71, 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 { 1212715, 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 { 3126, 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, 7, 12, 19, 15, 16, 6, 4, 10, 18, 13, 17, 9, 11, 2, 14, 8, 5, 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 { "33", "1 1.45", "10 0.54", "11 -0.01", "12 0.05", "13 -0.2", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.4", "21 -0.15", "22 0.19", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.14", "29 0.14", "3 -0.65", "4 -0.65", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.85", "6 0.31", "7 -0.23", "8 -0.42", "9 0.36" } }, { 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 { 34, 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 { "7", "1 3 acceptor", "1 4 acceptor", "4 9 14 15 16 hydrophobe", "5 6 7 8 12 13 rings", "6 11 17 18 19 21 22 rings", "6 23 24 25 26 27 28 rings", "7 1 5 10 11 12 13 17 rings" } } }, count { heavy-atom 29, 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 1 } } }