PC-Compounds ::= { { id { id cid 57763887 }, 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 { s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 3, 4, 9, 10, 20, 22, 29, 50, 29, 11, 12, 13, 19, 20, 24, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 14, 15, 17, 38, 18, 39, 17, 18, 21, 40, 41, 22, 25, 23, 23, 42, 26, 43, 29, 44, 45, 27, 46, 28, 47, 28, 48, 49 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 21, ltop 16, lbottom 42, right 23, rtop 43, rbottom 20, parity opposite, 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 }, conformers { { x { { 79504, 10, -4 }, { -37459, 10, -4 }, { 91564, 10, -4 }, { 80176, 10, -4 }, { -36142, 10, -4 }, { -4456, 10, -3 }, { 48996, 10, -4 }, { -39979, 10, -4 }, { 68984, 10, -4 }, { 69947, 10, -4 }, { 54751, 10, -4 }, { 55708, 10, -4 }, { 35224, 10, -4 }, { 26385, 10, -4 }, { 30345, 10, -4 }, { 7787, 10, -4 }, { 12667, 10, -4 }, { 16627, 10, -4 }, { -52852, 10, -4 }, { -30683, 10, -4 }, { -6518, 10, -4 }, { -53473, 10, -4 }, { -16188, 10, -4 }, { -36886, 10, -4 }, { -64502, 10, -4 }, { -6574, 10, -3 }, { -7676, 10, -3 }, { -77355, 10, -4 }, { -39567, 10, -4 }, { 7343, 10, -3 }, { 69165, 10, -4 }, { 70069, 10, -4 }, { 75059, 10, -4 }, { 5455, 10, -3 }, { 4897, 10, -3 }, { 50449, 10, -4 }, { 55672, 10, -4 }, { 29824, 10, -4 }, { 37085, 10, -4 }, { 6212, 10, -4 }, { 13013, 10, -4 }, { -9299, 10, -4 }, { -13465, 10, -4 }, { -43038, 10, -4 }, { -26512, 10, -4 }, { -64373, 10, -4 }, { -66287, 10, -4 }, { -85936, 10, -4 }, { -87001, 10, -4 }, { -3807, 10, -3 } }, y { { -2933, 10, -4 }, { 1955, 10, -3 }, { 4457, 10, -4 }, { -16529, 10, -4 }, { -39449, 10, -4 }, { -25555, 10, -4 }, { 1586, 10, -4 }, { -3125, 10, -4 }, { -2691, 10, -4 }, { 6803, 10, -4 }, { -6965, 10, -4 }, { 1591, 10, -4 }, { 4116, 10, -4 }, { -5403, 10, -4 }, { 16157, 10, -4 }, { 9158, 10, -4 }, { -2882, 10, -4 }, { 18678, 10, -4 }, { 1664, 10, -4 }, { 5003, 10, -4 }, { 11787, 10, -4 }, { 14347, 10, -4 }, { 2355, 10, -4 }, { -16135, 10, -4 }, { -4984, 10, -4 }, { 20896, 10, -4 }, { 1509, 10, -4 }, { 14241, 10, -4 }, { -27246, 10, -4 }, { -9362, 10, -4 }, { 7532, 10, -4 }, { 17122, 10, -4 }, { 6453, 10, -4 }, { -17436, 10, -4 }, { -6232, 10, -4 }, { 7839, 10, -4 }, { -8619, 10, -4 }, { -14947, 10, -4 }, { 23757, 10, -4 }, { -10519, 10, -4 }, { 28129, 10, -4 }, { 22241, 10, -4 }, { -8116, 10, -4 }, { -1779, 10, -3 }, { -16781, 10, -4 }, { -14902, 10, -4 }, { 30802, 10, -4 }, { -3438, 10, -4 }, { 19091, 10, -4 }, { -46604, 10, -4 } }, z { { 25, 10, -3 }, { -6942, 10, -4 }, { -2933, 10, -4 }, { 523, 10, -3 }, { 4058, 10, -4 }, { -11827, 10, -4 }, { -271, 10, -4 }, { 3476, 10, -4 }, { -14068, 10, -4 }, { 11655, 10, -4 }, { -1074, 10, -3 }, { 1283, 10, -3 }, { -275, 10, -4 }, { -5356, 10, -4 }, { 4803, 10, -4 }, { -278, 10, -4 }, { -5358, 10, -4 }, { 48, 10, -2 }, { 2539, 10, -4 }, { -1049, 10, -4 }, { -281, 10, -4 }, { -3097, 10, -4 }, { -1222, 10, -4 }, { 9028, 10, -4 }, { 6622, 10, -4 }, { -4881, 10, -4 }, { 4862, 10, -4 }, { -799, 10, -4 }, { -776, 10, -4 }, { -21514, 10, -4 }, { -17997, 10, -4 }, { 7992, 10, -4 }, { 21321, 10, -4 }, { -7481, 10, -4 }, { -20035, 10, -4 }, { 20142, 10, -4 }, { 16849, 10, -4 }, { -9246, 10, -4 }, { 8675, 10, -4 }, { -9592, 10, -4 }, { 8783, 10, -4 }, { 847, 10, -4 }, { -198, 10, -3 }, { 17949, 10, -4 }, { 12415, 10, -4 }, { 11021, 10, -4 }, { -9278, 10, -4 }, { 7937, 10, -4 }, { -2071, 10, -4 }, { -2369, 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 "0371682F00000001" }, { 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 { 842045, 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 { 50892, 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 18202278118015461792", "10050765 1 18192996147526598940", "10299344 5 17312823766566467568", "10391435 84 18202280329818013970", "10674148 151 18040152916017019584", "10677351 14 18270963561240788892", "11135926 11 18114733871892278471", "11315181 36 17203891868774978369", "11524674 6 17917991685640628231", "11719270 70 18272089379680467870", "12082328 90 7925642102275500330", "12089408 11 17603305938643117948", "12236239 1 16370727015400445037", "12498461 61 18341325661009548363", "12643181 29 18410011044125847403", "13885169 127 18409449150613360433", "14251764 18 17603585218363980888", "14251764 46 18060420196561012549", "14856354 85 16225774021550652601", "15064986 266 18264494052335107123", "15183329 4 15574432116121424520", "15301273 46 18202281390622337800", "15348495 7 18200306744510239072", "15352257 5 18411419501694859982", "15361156 5 18188500184683143485", "15419008 47 18272926098938968752", "15419008 91 18341313553454868008", "15461852 350 16056873658977220173", "15510794 2 18131635578463072782", "17093844 174 18342737433738431731", "19841028 212 18042683911092729354", "21133410 171 17258719140290891275", "21150785 3 13767926823498973632", "21360443 120 17167861937441901299", "21781055 127 18196680440147723885", "22224240 67 15769771343274772932", "23516275 137 17897176727683129634", "23559900 14 18342734161147990865", "249057 25 13038905577193012882", "249057 3 18408040719573930453", "3004659 81 18260550030299811080", "335352 9 18410009944909580069", "3383291 50 18410015464407136539", "397830 11 18058440084036694976", "4017518 198 18343018883494770919", "4073 2 18335702801235656194", "4403749 210 17916574492203327382", "44802255 64 17022890234973412599", "4625314 4 18411421722514432836", "5265222 85 18261402203250153135", "559249 180 18412544340865898487", "58083652 198 15626219143902126466", "59755656 215 18411984624531967999", "59755656 520 16515404088672991715", "6009941 240 18342739628192712035", "9953998 17 18412259557972845297" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57107, 10, -2 }, { 2742, 10, -2 }, { 245, 10, -2 }, { 101, 10, -2 }, { 2694, 10, -2 }, { 223, 10, -2 }, { 3, 10, -2 }, { -18, 10, -2 }, { -92, 10, -2 }, { -474, 10, -2 }, { 5, 10, -2 }, { 95, 10, -2 }, { 9, 10, -2 }, { 101, 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 { 1212669, 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 { 3193, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 20, 38, 37, 28, 35, 32, 16, 25, 11, 7, 33, 13, 18, 15, 3, 24, 29, 21, 12, 5, 30, 9, 34, 19, 10, 27, 8, 31, 17, 4, 22, 36, 6, 23, 14, 2 } } } } }, 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 { "40", "1 1.09", "10 0.11", "11 0.37", "12 0.37", "13 0.1", "14 -0.15", "15 -0.15", "16 0.03", "17 -0.15", "18 -0.15", "19 0.33", "2 -0.08", "20 0.33", "21 -0.18", "22 0.04", "23 -0.11", "24 0.57", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.66", "3 -0.65", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.5", "6 -0.57", "7 -0.84", "8 -0.18", "9 0.11" } }, { 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 { 6, 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 cation", "3 5 6 29 anion", "5 2 8 19 20 22 rings", "6 1 7 9 10 11 12 rings", "6 13 14 15 16 17 18 rings", "6 19 22 25 26 27 28 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }