PC-Compounds ::= { { id { id cid 23647194 }, 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 }, element { cl, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 30, 30, 31, 31 }, aid2 { 32, 29, 32, 16, 8, 28, 10, 12, 13, 9, 16, 41, 17, 18, 21, 24, 10, 11, 33, 34, 35, 12, 36, 37, 38, 39, 14, 15, 40, 42, 43, 44, 45, 46, 47, 17, 19, 20, 22, 20, 48, 23, 24, 49, 50, 25, 51, 26, 52, 27, 26, 53, 54, 28, 55, 29, 30, 31, 56, 32, 57 }, order { single, single, single, double, 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, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 11, below 33, parity clockwise, 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 }, conformers { { x { { -45002, 10, -4 }, { -18357, 10, -4 }, { 5852, 10, -4 }, { 7655, 10, -4 }, { -34306, 10, -4 }, { 969, 10, -4 }, { 27378, 10, -4 }, { 18607, 10, -4 }, { -11425, 10, -4 }, { -23346, 10, -4 }, { -14799, 10, -4 }, { -28783, 10, -4 }, { -46151, 10, -4 }, { -56799, 10, -4 }, { -51374, 10, -4 }, { 901, 10, -3 }, { 21545, 10, -4 }, { 38894, 10, -4 }, { 2881, 10, -3 }, { 40035, 10, -4 }, { 2249, 10, -3 }, { 48294, 10, -4 }, { 5109, 10, -3 }, { 13419, 10, -4 }, { 59172, 10, -4 }, { 6057, 10, -3 }, { -378, 10, -4 }, { -3591, 10, -4 }, { -16419, 10, -4 }, { -28424, 10, -4 }, { -39349, 10, -4 }, { -35283, 10, -4 }, { -10728, 10, -4 }, { -24882, 10, -4 }, { -21712, 10, -4 }, { -7671, 10, -4 }, { -14849, 10, -4 }, { -34482, 10, -4 }, { -28035, 10, -4 }, { -43811, 10, -4 }, { 3579, 10, -4 }, { -58889, 10, -4 }, { -54004, 10, -4 }, { -66215, 10, -4 }, { -44522, 10, -4 }, { -53105, 10, -4 }, { -60911, 10, -4 }, { 2667, 10, -3 }, { 17726, 10, -4 }, { 31171, 10, -4 }, { 47344, 10, -4 }, { 52302, 10, -4 }, { 66654, 10, -4 }, { 69115, 10, -4 }, { -7, 10, -1 }, { -29526, 10, -4 }, { -49649, 10, -4 } }, y { { -58063, 10, -4 }, { -47778, 10, -4 }, { 17674, 10, -4 }, { -34969, 10, -4 }, { 33237, 10, -4 }, { 27054, 10, -4 }, { 299, 10, -3 }, { -27766, 10, -4 }, { 32992, 10, -4 }, { 23768, 10, -4 }, { 45793, 10, -4 }, { 43482, 10, -4 }, { 26875, 10, -4 }, { 37456, 10, -4 }, { 16152, 10, -4 }, { 19572, 10, -4 }, { 14424, 10, -4 }, { 1019, 10, -4 }, { 20206, 10, -4 }, { 11745, 10, -4 }, { -5892, 10, -4 }, { -9332, 10, -4 }, { 12184, 10, -4 }, { -16311, 10, -4 }, { -8686, 10, -4 }, { 1897, 10, -4 }, { -15454, 10, -4 }, { -27533, 10, -4 }, { -32227, 10, -4 }, { -25562, 10, -4 }, { -33321, 10, -4 }, { -45624, 10, -4 }, { 35437, 10, -4 }, { 17325, 10, -4 }, { 17385, 10, -4 }, { 48088, 10, -4 }, { 54295, 10, -4 }, { 52824, 10, -4 }, { 39963, 10, -4 }, { 21988, 10, -4 }, { 27893, 10, -4 }, { 43474, 10, -4 }, { 44205, 10, -4 }, { 32713, 10, -4 }, { 7654, 10, -4 }, { 20178, 10, -4 }, { 12137, 10, -4 }, { 29456, 10, -4 }, { -301, 10, -4 }, { -10619, 10, -4 }, { -17631, 10, -4 }, { 20375, 10, -4 }, { -1657, 10, -3 }, { 2182, 10, -4 }, { -7312, 10, -4 }, { -15594, 10, -4 }, { -29984, 10, -4 } }, z { { 13952, 10, -4 }, { 583, 10, -3 }, { -20783, 10, -4 }, { -3289, 10, -4 }, { -166, 10, -4 }, { -383, 10, -4 }, { -7433, 10, -4 }, { -7901, 10, -4 }, { -459, 10, -3 }, { -2249, 10, -4 }, { 3093, 10, -4 }, { 8701, 10, -4 }, { 541, 10, -3 }, { 8117, 10, -4 }, { -411, 10, -3 }, { -9023, 10, -4 }, { -3333, 10, -4 }, { -151, 10, -4 }, { 6505, 10, -4 }, { 8719, 10, -4 }, { -17778, 10, -4 }, { -734, 10, -4 }, { 17444, 10, -4 }, { -12057, 10, -4 }, { 8019, 10, -4 }, { 16976, 10, -4 }, { -10481, 10, -4 }, { -4879, 10, -4 }, { -1078, 10, -4 }, { -2238, 10, -4 }, { 2605, 10, -4 }, { 7283, 10, -4 }, { -15272, 10, -4 }, { -1097, 10, -3 }, { 6542, 10, -4 }, { 11087, 10, -4 }, { -3838, 10, -4 }, { 853, 10, -3 }, { 19072, 10, -4 }, { 1497, 10, -3 }, { 9397, 10, -4 }, { -803, 10, -4 }, { 16273, 10, -4 }, { 11121, 10, -4 }, { -4937, 10, -4 }, { -14156, 10, -4 }, { -498, 10, -4 }, { 11688, 10, -4 }, { -25827, 10, -4 }, { -22535, 10, -4 }, { -7648, 10, -4 }, { 24475, 10, -4 }, { 7826, 10, -4 }, { 23684, 10, -4 }, { -13039, 10, -4 }, { -6329, 10, -4 }, { 2629, 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 "0168D3DA00000001" }, { 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 { 482404, 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 { 55917, 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 18194655186324479320", "10316853 100 18196098737406446884", "11070050 100 17842536471670879376", "11093857 5 18194986053562418969", "11093857 51 17467668929978229055", "11456790 92 17972037205158454939", "114674 6 17908710535622049573", "12788726 201 18118972627146158684", "12969540 37 17039514587837254148", "1361 2 18193845843257283601", "13692114 37 18341889645907000903", "13947930 73 17895777191689091731", "14866123 147 18265040350389507858", "15347590 135 17987235530533945529", "15475509 84 18120934176879748405", "16114785 44 17557953369157043942", "20764821 26 18265072360869922765", "21136928 87 18118409441830140123", "21344244 78 17904753732913723386", "22956985 138 17251742361175862402", "23845131 108 18193830436291376708", "238918 7 18272937102470178510", "244849 19 17846511300921293670", "24893989 43 15084482046345666064", "3383291 50 18409732855584946321", "345986 75 17826483803932394890", "3882209 13 17910653682565423023", "4340502 62 18057881342972427348", "563151 248 18043233658083879346", "653340 110 18413105069556109426", "66674814 147 18263343894416190669", "7097593 13 17471844179693890838", "79837 15 18339640040473515633", "9777508 108 18340206293552205974" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6326, 10, -1 }, { 121, 10, -1 }, { 876, 10, -2 }, { 139, 10, -2 }, { 625, 10, -2 }, { 176, 10, -2 }, { 7, 10, -2 }, { 124, 10, -2 }, { -657, 10, -2 }, { -1859, 10, -2 }, { -251, 10, -2 }, { 109, 10, -2 }, { 19, 10, -2 }, { 119, 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 { 1363201, 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 { 354, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 100, 50, 28, 137, 227, 171, 134, 9, 203, 201, 17, 91, 13, 274, 56, 96, 46, 65, 231, 157, 232, 12, 18, 39, 110, 204, 109, 16, 267, 210, 263, 256, 276, 74, 282, 174, 82, 202, 247, 208, 250, 118, 48, 19, 64, 142, 6, 249, 192, 181, 69, 85, 123, 94, 212, 51, 128, 225, 260, 172, 138, 155, 158, 87, 240, 233, 59, 262, 266, 10, 189, 105, 52, 63, 154, 215, 222, 193, 230, 37, 145, 140, 5, 175, 196, 151, 54, 166, 178, 121, 80, 229, 252, 188, 200, 97, 269, 44, 66, 35, 251, 83, 144, 8, 228, 149, 277, 57, 147, 88, 184, 173, 22, 98, 20, 168, 41, 272, 234, 38, 226, 24, 254, 104, 125, 279, 61, 58, 119, 84, 78, 187, 165, 198, 242, 220, 257, 25, 126, 71, 77, 159, 40, 170, 67, 60, 93, 206, 124, 148, 135, 261, 176, 213, 271, 36, 113, 114, 280, 205, 43, 221, 156, 191, 30, 239, 278, 115, 182, 75, 141, 90, 281, 14, 160, 214, 199, 264, 197, 76, 131, 3, 237, 246, 53, 72, 243, 275, 248, 86, 217, 216, 7, 186, 55, 73, 245, 235, 15, 2, 31, 152, 236, 161, 259, 23, 21, 70, 107, 209, 185, 163, 167, 270, 223, 244, 81, 68, 139, 190, 241, 34, 273, 136, 211, 253, 45, 130, 146, 207, 116, 11, 238, 219, 265, 129, 108, 4, 89, 183, 111, 218, 26, 120, 33, 153, 164, 179, 117, 32, 143, 255, 29, 99, 258, 103, 133, 92, 49, 112, 122, 106, 132, 268, 195, 101, 62, 177, 27, 79, 127, 162, 102, 95, 169, 224, 150, 180, 47, 194, 42 } } } } }, 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 -0.12", "10 0.27", "12 0.27", "13 0.27", "16 0.71", "17 -0.24", "18 -0.15", "19 -0.15", "2 -0.08", "21 0.44", "22 -0.15", "23 -0.15", "24 0.11", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 0.04", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.16", "4 -0.02", "41 0.37", "48 0.15", "5 -0.81", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "7 0.05", "8 -0.41", "9 0.3" } }, { 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 { "11", "1 3 acceptor", "1 5 cation", "1 6 donor", "1 7 cation", "1 8 acceptor", "3 13 14 15 hydrophobe", "5 2 29 30 31 32 rings", "5 4 8 24 27 28 rings", "5 5 9 10 11 12 rings", "5 7 17 18 19 20 rings", "6 18 20 22 23 25 26 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }