PC-Compounds ::= { { id { id cid 72678341 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 21, 64, 24, 30, 34, 9, 10, 14, 12, 15, 24, 13, 18, 27, 24, 31, 63, 9, 10, 11, 12, 35, 36, 37, 38, 13, 17, 39, 40, 15, 16, 41, 42, 21, 43, 19, 20, 44, 18, 26, 28, 22, 45, 46, 23, 47, 48, 49, 50, 25, 51, 52, 25, 53, 54, 55, 56, 29, 57, 58, 59, 60, 30, 61, 30, 62, 32, 33, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 5, top 13, bottom 21, below 43, parity any, type tetrahedral } }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -50485, 10, -4 }, { -18377, 10, -4 }, { 7397, 10, -4 }, { 21934, 10, -4 }, { -20956, 10, -4 }, { -20762, 10, -4 }, { -34114, 10, -4 }, { 881, 10, -4 }, { 10602, 10, -4 }, { 13118, 10, -4 }, { -4874, 10, -4 }, { -10399, 10, -4 }, { -18112, 10, -4 }, { 31775, 10, -4 }, { -28048, 10, -4 }, { 40714, 10, -4 }, { 909, 10, -4 }, { -9385, 10, -4 }, { 48478, 10, -4 }, { 50305, 10, -4 }, { -39521, 10, -4 }, { 57893, 10, -4 }, { 59718, 10, -4 }, { -24065, 10, -4 }, { 67352, 10, -4 }, { 13662, 10, -4 }, { -33389, 10, -4 }, { -7521, 10, -4 }, { 15649, 10, -4 }, { 52, 10, -2 }, { -38507, 10, -4 }, { -53309, 10, -4 }, { -30057, 10, -4 }, { -3709, 10, -4 }, { 10172, 10, -4 }, { 9738, 10, -4 }, { 13357, 10, -4 }, { 14696, 10, -4 }, { -6627, 10, -4 }, { -14845, 10, -4 }, { 38051, 10, -4 }, { 27058, 10, -4 }, { -3188, 10, -3 }, { 34431, 10, -4 }, { 54324, 10, -4 }, { 41618, 10, -4 }, { 44602, 10, -4 }, { 56245, 10, -4 }, { -42971, 10, -4 }, { -36758, 10, -4 }, { 6371, 10, -3 }, { 51998, 10, -4 }, { 6681, 10, -3 }, { 5393, 10, -3 }, { 73481, 10, -4 }, { 74227, 10, -4 }, { 22041, 10, -4 }, { -31448, 10, -4 }, { -39536, 10, -4 }, { -38501, 10, -4 }, { -15986, 10, -4 }, { 25513, 10, -4 }, { -38762, 10, -4 }, { -57642, 10, -4 }, { -37161, 10, -4 }, { -56799, 10, -4 }, { -59318, 10, -4 }, { -55276, 10, -4 }, { -30913, 10, -4 }, { -3318, 10, -3 }, { -19463, 10, -4 }, { -175, 10, -4 }, { -11717, 10, -4 }, { -7266, 10, -4 } }, y { { -6847, 10, -4 }, { -37274, 10, -4 }, { 61483, 10, -4 }, { -5641, 10, -4 }, { -14154, 10, -4 }, { 21929, 10, -4 }, { -27679, 10, -4 }, { -4102, 10, -4 }, { -11419, 10, -4 }, { -301, 10, -3 }, { 9202, 10, -4 }, { -1279, 10, -3 }, { 9446, 10, -4 }, { -15908, 10, -4 }, { -1691, 10, -4 }, { -18949, 10, -4 }, { 21861, 10, -4 }, { 29709, 10, -4 }, { -6423, 10, -4 }, { -30502, 10, -4 }, { 1467, 10, -4 }, { -9343, 10, -4 }, { -3338, 10, -3 }, { -27095, 10, -4 }, { -20888, 10, -4 }, { 27726, 10, -4 }, { 26335, 10, -4 }, { 4302, 10, -3 }, { 41032, 10, -4 }, { 48553, 10, -4 }, { -40179, 10, -4 }, { -39518, 10, -4 }, { -43634, 10, -4 }, { 68663, 10, -4 }, { -829, 10, -3 }, { -22364, 10, -4 }, { -10617, 10, -4 }, { 6682, 10, -4 }, { -22598, 10, -4 }, { -8119, 10, -4 }, { -12301, 10, -4 }, { -25166, 10, -4 }, { -3036, 10, -4 }, { -22138, 10, -4 }, { -2563, 10, -4 }, { 1571, 10, -4 }, { -3957, 10, -3 }, { -28088, 10, -4 }, { 11809, 10, -4 }, { -362, 10, -4 }, { -364, 10, -4 }, { -11785, 10, -4 }, { -41237, 10, -4 }, { -37219, 10, -4 }, { -23147, 10, -4 }, { -17887, 10, -4 }, { 22154, 10, -4 }, { 32281, 10, -4 }, { 17806, 10, -4 }, { 32377, 10, -4 }, { 48437, 10, -4 }, { 45462, 10, -4 }, { -19355, 10, -4 }, { -4779, 10, -4 }, { -48098, 10, -4 }, { -49073, 10, -4 }, { -3719, 10, -3 }, { -31729, 10, -4 }, { -35917, 10, -4 }, { -53184, 10, -4 }, { -44448, 10, -4 }, { 78745, 10, -4 }, { 69785, 10, -4 }, { 64225, 10, -4 } }, z { { 9508, 10, -4 }, { 6795, 10, -4 }, { -7923, 10, -4 }, { 9753, 10, -4 }, { 7413, 10, -4 }, { -24, 10, -2 }, { -6883, 10, -4 }, { 11903, 10, -4 }, { 224, 10, -3 }, { 21324, 10, -4 }, { 62, 10, -2 }, { 17682, 10, -4 }, { 2494, 10, -4 }, { 12977, 10, -4 }, { 3209, 10, -4 }, { 969, 10, -4 }, { 3539, 10, -4 }, { -185, 10, -3 }, { -3317, 10, -4 }, { 4141, 10, -4 }, { 12787, 10, -4 }, { -14979, 10, -4 }, { -7533, 10, -4 }, { 2716, 10, -4 }, { -11822, 10, -4 }, { 4947, 10, -4 }, { -7966, 10, -4 }, { -5778, 10, -4 }, { 1056, 10, -4 }, { -4217, 10, -4 }, { -12662, 10, -4 }, { -16211, 10, -4 }, { -24855, 10, -4 }, { -13257, 10, -4 }, { -8252, 10, -4 }, { 2451, 10, -4 }, { 29252, 10, -4 }, { 26158, 10, -4 }, { 20758, 10, -4 }, { 26547, 10, -4 }, { 21239, 10, -4 }, { 16559, 10, -4 }, { -6924, 10, -4 }, { -7465, 10, -4 }, { 5134, 10, -4 }, { -6351, 10, -4 }, { 6487, 10, -4 }, { 13049, 10, -4 }, { 12081, 10, -4 }, { 23226, 10, -4 }, { -17355, 10, -4 }, { -23902, 10, -4 }, { -4694, 10, -4 }, { -16025, 10, -4 }, { -2062, 10, -3 }, { -3819, 10, -4 }, { 9006, 10, -4 }, { -16933, 10, -4 }, { -10873, 10, -4 }, { -431, 10, -4 }, { -9797, 10, -4 }, { 22, 10, -2 }, { -10213, 10, -4 }, { 15756, 10, -4 }, { -5196, 10, -4 }, { -20262, 10, -4 }, { -7351, 10, -4 }, { -23663, 10, -4 }, { -32588, 10, -4 }, { -29205, 10, -4 }, { -22191, 10, -4 }, { -15664, 10, -4 }, { -5868, 10, -4 }, { -22619, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454FBC500000003" }, { 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 { 825932, 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 { 66155, 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 { "10411042 1 18335427837598171529", "10940486 97 18343590637776889033", "11069576 57 17694765720859987047", "11093857 51 17039197954664985728", "11477941 20 18411146840233121374", "11763715 3 18336845147042027286", "12788726 201 18116156567430085682", "13009979 54 18059582455190960931", "13540713 5 17913786169945110291", "13690498 29 18341336604755192590", "13757389 114 18268436728516221421", "13761468 95 17391073634510022414", "13911987 19 17900813860655689989", "14114206 34 17894622639138194827", "14114211 68 16899896389772626344", "14415361 349 18058720454674320670", "14790565 3 17687750441432932568", "14955137 171 18262257576495171435", "15064981 113 17689992341900129158", "15297060 5 17404298500408642416", "15705408 1 18192997238722521900", "15878777 1 17463089571243447786", "15968369 26 17685494647614984148", "16628084 112 18265896843893606603", "16994733 274 14273741703392238317", "20775438 99 17764823161364961109", "21033650 10 17756460092000508310", "21796203 349 17902836017315456187", "23576562 1 18336823191448343199", "25019877 29 17835249943272529309", "255183 451 18198060481168484695", "3380486 145 18337126600179768120", "4280585 95 18339350959537231986", "46194498 28 17686869002922712287", "57527358 35 15910754027192843801", "6058803 2 17984436393351838499", "6700243 42 17842871895942772550", "70251023 43 18194963165433967131", "9981440 41 17543068979134898152" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66217, 10, -2 }, { 1106, 10, -2 }, { 923, 10, -2 }, { 166, 10, -2 }, { 1942, 10, -2 }, { 1228, 10, -2 }, { -15, 10, -2 }, { -1586, 10, -2 }, { -45, 10, -1 }, { -853, 10, -2 }, { -634, 10, -2 }, { -42, 10, -2 }, { -127, 10, -2 }, { -11, 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 { 1409387, 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 { 3716, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 36, 60, 58, 50, 31, 74, 15, 54, 68, 11, 33, 49, 6, 52, 47, 48, 27, 16, 21, 78, 57, 62, 73, 22, 56, 38, 51, 18, 35, 34, 64, 75, 67, 5, 13, 76, 46, 30, 32, 29, 1, 61, 42, 72, 71, 19, 17, 66, 65, 69, 10, 44, 8, 20, 9, 63, 7, 43, 53, 77, 24, 70, 40, 55, 28, 45, 12, 37, 59, 41, 26, 2, 14, 39, 25, 23, 4 } } } } }, 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 { "30", "1 -0.68", "10 0.21", "11 -0.16", "12 0.3", "13 -0.33", "14 0.27", "15 0.48", "18 -0.15", "2 -0.57", "21 0.28", "24 0.69", "26 -0.15", "27 0.26", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 0.3", "34 0.28", "4 -0.69", "5 -0.66", "57 0.15", "6 0.05", "61 0.15", "62 0.15", "63 0.37", "64 0.4", "7 -0.73", "8 0.16", "9 0.21" } }, { 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 { 94, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 7 donor", "3 31 32 33 hydrophobe", "4 4 8 9 10 rings", "5 6 11 13 17 18 rings", "6 16 19 20 22 23 25 rings", "6 17 18 26 28 29 30 rings", "6 5 8 11 12 13 15 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }