PC-Compounds ::= { { id { id cid 16555777 }, 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 { f, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 24, 14, 8, 9, 12, 5, 16, 25, 43, 25, 26, 25, 27, 10, 14, 11, 13, 11, 15, 16, 17, 31, 18, 32, 19, 33, 34, 35, 36, 18, 37, 38, 20, 21, 22, 39, 23, 40, 24, 41, 24, 42, 28, 29, 28, 30, 44, 45, 46, 47, 48, 49, 50 }, order { single, double, single, single, single, single, double, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 16, rtop 11, rbottom 36, parity same, 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 { { 43325, 10, -4 }, { 39532, 10, -4 }, { 23322, 10, -4 }, { -20902, 10, -4 }, { -3374, 10, -3 }, { -56347, 10, -4 }, { -39917, 10, -4 }, { 21529, 10, -4 }, { 1094, 10, -3 }, { 8124, 10, -4 }, { 1434, 10, -4 }, { 35174, 10, -4 }, { 10581, 10, -4 }, { 32068, 10, -4 }, { 1831, 10, -4 }, { -12608, 10, -4 }, { 34782, 10, -4 }, { 22008, 10, -4 }, { 35071, 10, -4 }, { 32648, 10, -4 }, { 40281, 10, -4 }, { 35437, 10, -4 }, { 4307, 10, -3 }, { 40649, 10, -4 }, { -43816, 10, -4 }, { -65776, 10, -4 }, { -4985, 10, -3 }, { -63087, 10, -4 }, { -79802, 10, -4 }, { -4596, 10, -3 }, { 44428, 10, -4 }, { 1162, 10, -4 }, { -6442, 10, -4 }, { 877, 10, -3 }, { -1993, 10, -4 }, { -16108, 10, -4 }, { 43721, 10, -4 }, { 2196, 10, -3 }, { 28717, 10, -4 }, { 42171, 10, -4 }, { 33578, 10, -4 }, { 4711, 10, -3 }, { -36489, 10, -4 }, { -70861, 10, -4 }, { -83679, 10, -4 }, { -80347, 10, -4 }, { -86228, 10, -4 }, { -51077, 10, -4 }, { -35174, 10, -4 }, { -48561, 10, -4 } }, y { { -48512, 10, -4 }, { 2414, 10, -4 }, { 21592, 10, -4 }, { 8757, 10, -4 }, { 11634, 10, -4 }, { 5786, 10, -4 }, { -9963, 10, -4 }, { 86, 10, -2 }, { 26801, 10, -4 }, { 5535, 10, -4 }, { 17006, 10, -4 }, { 28917, 10, -4 }, { 40265, 10, -4 }, { -17, 10, -4 }, { -7385, 10, -4 }, { 18552, 10, -4 }, { 416, 10, -2 }, { 4736, 10, -3 }, { -12918, 10, -4 }, { -14181, 10, -4 }, { -23681, 10, -4 }, { -26205, 10, -4 }, { -35705, 10, -4 }, { -36967, 10, -4 }, { 2027, 10, -4 }, { -3688, 10, -4 }, { -18953, 10, -4 }, { -16352, 10, -4 }, { 56, 10, -4 }, { -32374, 10, -4 }, { 24141, 10, -4 }, { 44764, 10, -4 }, { -5932, 10, -4 }, { -14271, 10, -4 }, { -12368, 10, -4 }, { 28296, 10, -4 }, { 47669, 10, -4 }, { 5762, 10, -3 }, { -5928, 10, -4 }, { -22939, 10, -4 }, { -27185, 10, -4 }, { -44093, 10, -4 }, { 2072, 10, -3 }, { -23768, 10, -4 }, { -6495, 10, -4 }, { 10373, 10, -4 }, { -759, 10, -4 }, { -34406, 10, -4 }, { -32914, 10, -4 }, { -40175, 10, -4 } }, z { { 15682, 10, -4 }, { -20211, 10, -4 }, { -1823, 10, -4 }, { 37, 10, -3 }, { 3266, 10, -4 }, { 4667, 10, -4 }, { -3254, 10, -4 }, { -6, 10, -1 }, { 1808, 10, -4 }, { -5047, 10, -4 }, { -123, 10, -4 }, { -1085, 10, -4 }, { 6463, 10, -4 }, { -10519, 10, -4 }, { -8538, 10, -4 }, { 2489, 10, -4 }, { 3309, 10, -4 }, { 718, 10, -3 }, { -3545, 10, -4 }, { 10133, 10, -4 }, { -10728, 10, -4 }, { 16629, 10, -4 }, { -4233, 10, -4 }, { 9447, 10, -4 }, { 1475, 10, -4 }, { 2823, 10, -4 }, { -4854, 10, -4 }, { -1952, 10, -4 }, { 6251, 10, -4 }, { -10081, 10, -4 }, { -4059, 10, -4 }, { 9405, 10, -4 }, { -15563, 10, -4 }, { -13438, 10, -4 }, { 43, 10, -3 }, { 6345, 10, -4 }, { 4068, 10, -4 }, { 10694, 10, -4 }, { 16004, 10, -4 }, { -21404, 10, -4 }, { 27284, 10, -4 }, { -9823, 10, -4 }, { 681, 10, -3 }, { -3333, 10, -4 }, { 14119, 10, -4 }, { 9879, 10, -4 }, { -2573, 10, -4 }, { -19542, 10, -4 }, { -11893, 10, -4 }, { -2856, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00FC9F0100000004" }, { 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 { 813539, 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 { 50847, 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 { "10074138 170 17476624392020362432", "10411042 1 18268998575042531094", "10622 236 17462843173397096554", "11135609 149 18190438550563103805", "11607047 403 18261943086880725922", "11991303 11 17395853628379522732", "12107183 9 18199481961225544897", "12633046 712 18262789654097484541", "12788726 201 17976274434865403946", "13533116 47 18333734615535117755", "13782708 43 18186802453373908295", "13785724 45 18199757950795392470", "13955234 65 18341049738982394777", "14068700 675 18045784490621913826", "14790565 3 17476921723863556621", "15001296 14 18335976567226696467", "15183329 4 18343309167643739319", "15250474 111 18057313097514072271", "15776043 110 18197244510807528969", "15927050 60 18125439971436289742", "16758388 162 18337959970756124121", "16992752 21 18195818358707232918", "19427546 62 17763181745145554208", "1979834 28 17418096460308227655", "20775438 99 18189607409941055347", "21133410 171 16407541009983256135", "21344244 78 18272640225988944088", "21421861 104 18338786918688107744", "23559900 14 18202005464722235437", "239999 70 18058460944355572852", "25222932 49 18342173397374660430", "3004659 81 18201447995173412317", "32027 91 18338786837368520567", "3680242 22 18412833465105627331", "376196 1 17126202777917255968", "4073 2 18120940766071717577", "44280117 145 17617944635342009926", "463206 1 18262805055728953115", "5104073 3 18271254923685538579", "613672 6 18053928572689324638", "6697151 62 18197192803469677861", "7970288 3 18194119603697705670" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57934, 10, -2 }, { 1563, 10, -2 }, { 628, 10, -2 }, { 118, 10, -2 }, { 3665, 10, -2 }, { 76, 10, -2 }, { -2, 10, -2 }, { -1051, 10, -2 }, { -129, 10, -2 }, { -1161, 10, -2 }, { -208, 10, -2 }, { -134, 10, -2 }, { -88, 10, -2 }, { -196, 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 { 1275963, 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 { 3148, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 38, 44, 93, 112, 97, 67, 24, 62, 96, 80, 31, 19, 99, 109, 104, 71, 103, 36, 5, 86, 68, 46, 27, 114, 89, 88, 58, 100, 95, 113, 116, 28, 79, 115, 102, 3, 81, 108, 91, 76, 43, 72, 6, 30, 64, 15, 77, 17, 106, 73, 90, 48, 65, 37, 78, 98, 61, 74, 50, 40, 57, 69, 107, 111, 13, 56, 7, 55, 70, 87, 11, 92, 101, 53, 18, 45, 47, 82, 1, 42, 85, 49, 110, 84, 29, 22, 83, 75, 23, 35, 16, 51, 59, 34, 41, 32, 66, 2, 33, 12, 60, 105, 52, 8, 10, 25, 94, 26, 9, 20, 63, 54, 39, 14, 21 } } } } }, 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 { "41", "1 -0.19", "10 -0.18", "11 -0.09", "12 -0.18", "13 -0.11", "14 0.57", "15 0.18", "16 0.48", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.19", "25 0.72", "26 0.17", "27 0.17", "28 -0.15", "29 0.14", "3 0.33", "30 0.14", "31 0.15", "32 0.15", "36 0.06", "37 0.15", "38 0.15", "39 0.15", "4 -0.49", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "5 -0.46", "6 -0.62", "7 -0.62", "8 -0.24", "9 -0.2" } }, { 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 { 5, 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 2 acceptor", "1 3 cation", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "4 5 6 7 25 cation", "5 3 8 9 10 11 rings", "6 19 20 21 22 23 24 rings", "6 3 9 12 13 17 18 rings", "6 6 7 25 26 27 28 rings" } } }, count { heavy-atom 30, 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 2 } } }