PC-Compounds ::= { { id { id cid 54683802 }, 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 }, element { 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, 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, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 14, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 13, 47, 11, 16, 25, 28, 26, 29, 8, 11, 12, 15, 16, 38, 9, 17, 13, 18, 11, 13, 16, 20, 30, 31, 15, 19, 32, 33, 34, 35, 21, 36, 22, 37, 23, 24, 39, 40, 41, 22, 42, 43, 25, 44, 27, 45, 26, 27, 46, 48, 49, 50, 51, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 19033, 10, -4 }, { 12104, 10, -4 }, { 5768, 10, -4 }, { -26848, 10, -4 }, { -47855, 10, -4 }, { 28167, 10, -4 }, { -6031, 10, -4 }, { 35085, 10, -4 }, { 3182, 10, -3 }, { 14925, 10, -4 }, { 18243, 10, -4 }, { 31603, 10, -4 }, { 21358, 10, -4 }, { -28649, 10, -4 }, { -17458, 10, -4 }, { 4509, 10, -4 }, { 45101, 10, -4 }, { 38652, 10, -4 }, { -3374, 10, -3 }, { 25655, 10, -4 }, { 51771, 10, -4 }, { 48547, 10, -4 }, { -27904, 10, -4 }, { -44289, 10, -4 }, { -32617, 10, -4 }, { -43165, 10, -4 }, { -49, 10, -1 }, { -16123, 10, -4 }, { -58661, 10, -4 }, { 42473, 10, -4 }, { 27706, 10, -4 }, { -25167, 10, -4 }, { -3695, 10, -3 }, { -20963, 10, -4 }, { -14226, 10, -4 }, { 48215, 10, -4 }, { 36401, 10, -4 }, { -6033, 10, -4 }, { 14726, 10, -4 }, { 28971, 10, -4 }, { 28317, 10, -4 }, { 59499, 10, -4 }, { 53711, 10, -4 }, { -19768, 10, -4 }, { -48896, 10, -4 }, { -57213, 10, -4 }, { 12178, 10, -4 }, { -7578, 10, -4 }, { -19439, 10, -4 }, { -12729, 10, -4 }, { -61103, 10, -4 }, { -55778, 10, -4 }, { -67659, 10, -4 } }, y { { -21313, 10, -4 }, { -3733, 10, -4 }, { -31126, 10, -4 }, { 23127, 10, -4 }, { 24605, 10, -4 }, { 628, 10, -3 }, { -22408, 10, -4 }, { 6662, 10, -4 }, { -2705, 10, -4 }, { -13081, 10, -4 }, { -3141, 10, -4 }, { 16086, 10, -4 }, { -12752, 10, -4 }, { -25796, 10, -4 }, { -31244, 10, -4 }, { -23208, 10, -4 }, { 16201, 10, -4 }, { -2301, 10, -4 }, { -12345, 10, -4 }, { 29671, 10, -4 }, { 16462, 10, -4 }, { 721, 10, -3 }, { -653, 10, -4 }, { -11605, 10, -4 }, { 1178, 10, -3 }, { 12521, 10, -4 }, { 829, 10, -4 }, { 21489, 10, -4 }, { 24489, 10, -4 }, { 16548, 10, -4 }, { 1276, 10, -3 }, { -24994, 10, -4 }, { -32969, 10, -4 }, { -32568, 10, -4 }, { -41017, 10, -4 }, { 23591, 10, -4 }, { -9392, 10, -4 }, { -15239, 10, -4 }, { 29077, 10, -4 }, { 33866, 10, -4 }, { 36796, 10, -4 }, { 23872, 10, -4 }, { 7359, 10, -4 }, { -1837, 10, -4 }, { -20652, 10, -4 }, { 638, 10, -4 }, { -277, 10, -2 }, { 16418, 10, -4 }, { 16571, 10, -4 }, { 31515, 10, -4 }, { 34928, 10, -4 }, { 19805, 10, -4 }, { 19974, 10, -4 } }, z { { 1863, 10, -3 }, { -25176, 10, -4 }, { -15679, 10, -4 }, { -7906, 10, -4 }, { 10235, 10, -4 }, { -11785, 10, -4 }, { 2444, 10, -4 }, { 712, 10, -4 }, { 10643, 10, -4 }, { -3754, 10, -4 }, { -14496, 10, -4 }, { -22069, 10, -4 }, { 8062, 10, -4 }, { -6958, 10, -4 }, { 1883, 10, -4 }, { -6421, 10, -4 }, { 333, 10, -3 }, { 22954, 10, -4 }, { -2388, 10, -4 }, { -18985, 10, -4 }, { 15579, 10, -4 }, { 25397, 10, -4 }, { -7266, 10, -4 }, { 6709, 10, -4 }, { -305, 10, -3 }, { 6048, 10, -4 }, { 10927, 10, -4 }, { -17165, 10, -4 }, { 19544, 10, -4 }, { -23345, 10, -4 }, { -3176, 10, -3 }, { -17339, 10, -4 }, { -7158, 10, -4 }, { 12178, 10, -4 }, { -1868, 10, -4 }, { -3978, 10, -4 }, { 30888, 10, -4 }, { 9647, 10, -4 }, { -186, 10, -2 }, { -9459, 10, -4 }, { -2686, 10, -3 }, { 17403, 10, -4 }, { 34948, 10, -4 }, { -14343, 10, -4 }, { 10587, 10, -4 }, { 18007, 10, -4 }, { 16063, 10, -4 }, { -12561, 10, -4 }, { -26373, 10, -4 }, { -19969, 10, -4 }, { 21776, 10, -4 }, { 29017, 10, -4 }, { 15227, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342689A00000001" }, { 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 { 958606, 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 { 45702, 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 { "10670039 82 18337964488101012934", "10674148 151 18115035221133017276", "11578080 2 17344637161371045068", "11720765 8 16914273758493582150", "11725454 13 17203039820172881806", "11796584 16 11098393942097288178", "12363563 72 12035448311579842995", "12422481 6 18041560235218802725", "12633257 1 18333729134798425125", "12655387 17 16009889213069298589", "12788726 201 17540824223057859690", "12925494 130 17761219813349909537", "12978246 48 18260546744707774149", "13257819 101 16844441821051217680", "13726171 33 18123778570506773264", "13965767 371 18336262340753046071", "14341114 328 18186806919295747285", "14395042 24 18191026910471878803", "144659 39 17969489429998843361", "14537116 161 14619664485899481617", "14739800 52 17833543879816533384", "15163728 17 18131635599141596826", "15274700 34 17821736014583254605", "15297060 5 18055665938436944860", "15475509 8 18259993691402955798", "1979834 28 18264779770275607437", "20715895 44 17824525389261161373", "20739085 24 17385988586810963046", "21033648 29 17845928632788489184", "21302155 148 18412545435533868217", "21315764 21 14475851667098701341", "22149856 69 18269575896695523251", "23559900 14 18200325307422013837", "2838139 119 17130407199065845224", "38570 142 17387999683624792988", "57307002 182 17822297911572836265", "5895379 119 18268436909226490956", "7064713 232 18411420609421635701", "7808743 9 18273210932684709715", "9849439 229 18272090453416679507" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5575, 10, -1 }, { 1193, 10, -2 }, { 362, 10, -2 }, { 237, 10, -2 }, { 492, 10, -2 }, { 62, 10, -2 }, { 9, 10, -2 }, { -811, 10, -2 }, { 796, 10, -2 }, { 247, 10, -2 }, { -74, 10, -2 }, { -235, 10, -2 }, { -95, 10, -2 }, { -181, 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 { 1195648, 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 { 3073, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 75, 54, 13, 68, 70, 21, 27, 11, 73, 20, 24, 59, 7, 53, 19, 82, 64, 57, 16, 42, 78, 80, 49, 17, 48, 83, 12, 22, 23, 52, 66, 43, 65, 69, 6, 72, 5, 58, 47, 45, 32, 18, 67, 30, 74, 8, 60, 14, 34, 25, 62, 26, 71, 15, 9, 2, 76, 77, 28, 56, 33, 10, 36, 61, 63, 50, 40, 3, 51, 55, 31, 81, 38, 41, 37, 4, 39, 35, 79, 44, 46, 29 } } } } }, 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 { "37", "1 -0.53", "10 0.03", "11 0.62", "12 0.3", "13 0.05", "14 0.14", "15 0.3", "16 0.62", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 0.28", "29 0.28", "3 -0.57", "36 0.15", "37 0.15", "38 0.37", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.45", "5 -0.36", "6 -0.48", "7 -0.73", "8 0.12", "9 0.03" } }, { 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 { 8, 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 { "9", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 19 23 24 25 26 27 rings", "6 6 8 9 10 11 13 rings", "6 8 9 17 18 21 22 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 7 } } }