PC-Compounds ::= { { id { id cid 56479567 }, 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 }, element { o, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 15, 18, 20, 29, 32, 11, 13, 15, 14, 18, 44, 17, 20, 49, 18, 19, 50, 10, 11, 14, 33, 12, 34, 35, 36, 37, 13, 38, 39, 40, 41, 42, 43, 16, 17, 45, 46, 47, 48, 21, 22, 23, 24, 51, 25, 52, 27, 53, 26, 54, 26, 55, 28, 29, 56, 57, 58, 59, 30, 31, 60, 32, 61, 62 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 33, parity any, type tetrahedral }, planar { left 23, ltop 20, lbottom 53, right 27, rtop 56, rbottom 29, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 37608, 10, -4 }, { 21707, 10, -4 }, { -929, 10, -3 }, { -52509, 10, -4 }, { 43692, 10, -4 }, { 28469, 10, -4 }, { -217, 10, -3 }, { 6258, 10, -4 }, { 45, 10, -1 }, { 59883, 10, -4 }, { 40449, 10, -4 }, { 62784, 10, -4 }, { 57839, 10, -4 }, { 42314, 10, -4 }, { 34581, 10, -4 }, { 20193, 10, -4 }, { 11632, 10, -4 }, { 18894, 10, -4 }, { -5901, 10, -4 }, { -11541, 10, -4 }, { -6129, 10, -4 }, { -17662, 10, -4 }, { -25055, 10, -4 }, { -18117, 10, -4 }, { -29649, 10, -4 }, { -29879, 10, -4 }, { -35313, 10, -4 }, { -42702, 10, -4 }, { -49036, 10, -4 }, { -59893, 10, -4 }, { -70732, 10, -4 }, { -65726, 10, -4 }, { 39225, 10, -4 }, { 62825, 10, -4 }, { 6603, 10, -3 }, { 4565, 10, -3 }, { 29781, 10, -4 }, { 73542, 10, -4 }, { 57805, 10, -4 }, { 63415, 10, -4 }, { 59512, 10, -4 }, { 4803, 10, -3 }, { 45269, 10, -4 }, { 25416, 10, -4 }, { 19493, 10, -4 }, { 16647, 10, -4 }, { 15037, 10, -4 }, { 12211, 10, -4 }, { -5002, 10, -4 }, { 5643, 10, -4 }, { 2543, 10, -4 }, { -17622, 10, -4 }, { -26307, 10, -4 }, { -18184, 10, -4 }, { -3875, 10, -3 }, { -33801, 10, -4 }, { -47849, 10, -4 }, { -40951, 10, -4 }, { -49316, 10, -4 }, { -60063, 10, -4 }, { -80918, 10, -4 }, { -70041, 10, -4 } }, y { { 37753, 10, -4 }, { -3261, 10, -3 }, { 2437, 10, -3 }, { 26308, 10, -4 }, { 1712, 10, -3 }, { -21737, 10, -4 }, { 34765, 10, -4 }, { -27505, 10, -4 }, { -7527, 10, -4 }, { -6299, 10, -4 }, { 4572, 10, -4 }, { 7067, 10, -4 }, { 18766, 10, -4 }, { -20552, 10, -4 }, { 27193, 10, -4 }, { 24723, 10, -4 }, { 36532, 10, -4 }, { -27811, 10, -4 }, { -32567, 10, -4 }, { 28786, 10, -4 }, { -38765, 10, -4 }, { -3136, 10, -3 }, { 28238, 10, -4 }, { -43756, 10, -4 }, { -36351, 10, -4 }, { -42548, 10, -4 }, { 22764, 10, -4 }, { -47878, 10, -4 }, { 21599, 10, -4 }, { 15908, 10, -4 }, { 17206, 10, -4 }, { 23596, 10, -4 }, { -7566, 10, -4 }, { -14506, 10, -4 }, { -7145, 10, -4 }, { 4827, 10, -4 }, { 3947, 10, -4 }, { 8062, 10, -4 }, { 7263, 10, -4 }, { 1933, 10, -3 }, { 2816, 10, -3 }, { -20948, 10, -4 }, { -29151, 10, -4 }, { -18038, 10, -4 }, { 23269, 10, -4 }, { 15649, 10, -4 }, { 45709, 10, -4 }, { 38182, 10, -4 }, { 38046, 10, -4 }, { -23121, 10, -4 }, { -40072, 10, -4 }, { -26545, 10, -4 }, { 32299, 10, -4 }, { -4855, 10, -3 }, { -35331, 10, -4 }, { 18737, 10, -4 }, { -40123, 10, -4 }, { -56507, 10, -4 }, { -51242, 10, -4 }, { 11367, 10, -4 }, { 13897, 10, -4 }, { 26765, 10, -4 } }, z { { -6323, 10, -4 }, { -7244, 10, -4 }, { -16924, 10, -4 }, { 11386, 10, -4 }, { 2454, 10, -4 }, { 12021, 10, -4 }, { 2618, 10, -4 }, { 9677, 10, -4 }, { 1082, 10, -4 }, { -2545, 10, -4 }, { 9368, 10, -4 }, { -9371, 10, -4 }, { -922, 10, -4 }, { 8578, 10, -4 }, { -707, 10, -4 }, { 3068, 10, -4 }, { -1021, 10, -4 }, { 3712, 10, -4 }, { 4521, 10, -4 }, { -5704, 10, -4 }, { -7973, 10, -4 }, { 11924, 10, -4 }, { 566, 10, -4 }, { -13064, 10, -4 }, { 6833, 10, -4 }, { -5662, 10, -4 }, { -612, 10, -3 }, { -11104, 10, -4 }, { -88, 10, -3 }, { -7122, 10, -4 }, { 1886, 10, -4 }, { 12992, 10, -4 }, { -8272, 10, -4 }, { -9193, 10, -4 }, { 6507, 10, -4 }, { 19027, 10, -4 }, { 11529, 10, -4 }, { -11187, 10, -4 }, { -19146, 10, -4 }, { 8502, 10, -4 }, { -6284, 10, -4 }, { 17917, 10, -4 }, { 2463, 10, -4 }, { 20971, 10, -4 }, { 13907, 10, -4 }, { -195, 10, -3 }, { 3911, 10, -4 }, { -11847, 10, -4 }, { 11807, 10, -4 }, { 18832, 10, -4 }, { -14288, 10, -4 }, { 2167, 10, -3 }, { 10549, 10, -4 }, { -22819, 10, -4 }, { 12685, 10, -4 }, { -16106, 10, -4 }, { -16863, 10, -4 }, { -17619, 10, -4 }, { -3047, 10, -4 }, { -16932, 10, -4 }, { 464, 10, -4 }, { 22374, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035DCF4F00000001" }, { 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 { 573524, 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 { 50797, 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 { "10049733 57 18261976072007357043", "10305334 12 18343302574636851541", "10316853 100 18335988562547633928", "10864689 126 18122352280807787919", "13165054 54 17606651688060273418", "13347071 3 18269837683020032343", "13383661 66 17339284412170480390", "1361 2 18337955567385607521", "14681490 219 17978788244605713918", "14918310 93 17822849754820314861", "15264996 74 18272082855239977731", "15320467 1 18338232652752416041", "15483637 11 18337107994117443833", "15538507 32 18196098750317976087", "15927050 60 18411136948517301735", "15968369 153 17913750980608023975", "161222 619 18265910059876007507", "20764821 26 18335691758864136370", "21057603 10 17989211447381221649", "21133410 62 18043516227697046981", "21133410 90 17560791152691439288", "22019808 50 18195837221955755603", "22019808 53 18116158943301855179", "463206 1 18411412921398845572", "57676310 18 18339355388149660883", "636783 129 18196672713738871129", "653340 110 18052246599077339912", "6609424 69 17612919088652794699" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61514, 10, -2 }, { 1582, 10, -2 }, { 854, 10, -2 }, { 117, 10, -2 }, { 379, 10, -2 }, { 657, 10, -2 }, { -2, 10, -2 }, { -1123, 10, -2 }, { 58, 10, -2 }, { 798, 10, -2 }, { -133, 10, -2 }, { 57, 10, -2 }, { 45, 10, -2 }, { -216, 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 { 128187, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3454, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 191, 96, 117, 58, 29, 81, 154, 102, 110, 164, 226, 153, 71, 233, 85, 217, 3, 131, 135, 146, 196, 198, 194, 91, 145, 13, 50, 162, 101, 129, 193, 31, 33, 44, 171, 49, 116, 167, 108, 181, 42, 83, 34, 105, 79, 69, 30, 189, 86, 87, 220, 180, 113, 160, 183, 56, 186, 148, 176, 8, 207, 23, 228, 20, 7, 202, 223, 219, 169, 147, 18, 35, 211, 24, 53, 232, 144, 22, 103, 200, 46, 75, 201, 66, 188, 142, 165, 231, 130, 197, 185, 64, 137, 73, 118, 43, 9, 76, 98, 14, 174, 199, 187, 61, 182, 214, 203, 89, 112, 32, 37, 216, 92, 213, 229, 104, 127, 161, 155, 175, 209, 88, 170, 190, 39, 55, 234, 237, 114, 235, 143, 115, 215, 163, 97, 45, 48, 57, 4, 236, 227, 204, 222, 192, 36, 120, 40, 156, 124, 38, 121, 206, 178, 119, 150, 152, 134, 111, 208, 25, 41, 68, 80, 77, 224, 21, 100, 140, 151, 173, 177, 159, 195, 122, 82, 158, 184, 62, 133, 179, 47, 126, 52, 93, 139, 225, 90, 138, 221, 107, 59, 136, 218, 99, 5, 123, 109, 65, 2, 168, 95, 84, 72, 128, 78, 212, 205, 210, 106, 19, 172, 70, 94, 166, 157, 60, 63, 12, 132, 6, 16, 141, 26, 125, 10, 149, 11, 15, 230, 74, 28, 51, 27, 67, 54, 17 } } } } }, 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 -0.57", "11 0.3", "13 0.3", "14 0.3", "15 0.57", "16 0.06", "17 0.3", "18 0.69", "19 0.12", "2 -0.57", "20 0.62", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.11", "28 0.14", "29 0.09", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.01", "4 -0.28", "44 0.37", "49 0.37", "5 -0.66", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "7 -0.73", "8 -0.55" } }, { 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 { 132, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "5 4 29 30 31 32 rings", "6 19 21 22 24 25 26 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }