PC-Compounds ::= { { id { id cid 60542125 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 12, 14, 16, 17, 11, 21, 24, 22, 25, 8, 11, 31, 15, 16, 9, 10, 26, 10, 27, 28, 29, 30, 12, 13, 32, 33, 34, 35, 15, 36, 37, 17, 18, 38, 19, 20, 21, 39, 23, 40, 22, 23, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, double, 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, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 11, bottom 13, below 32, 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 }, conformers { { x { { 46002, 10, -4 }, { 3918, 10, -4 }, { 31551, 10, -4 }, { -33453, 10, -4 }, { -53154, 10, -4 }, { 21774, 10, -4 }, { 8075, 10, -4 }, { 11263, 10, -4 }, { 13538, 10, -4 }, { 4702, 10, -4 }, { 31211, 10, -4 }, { 41179, 10, -4 }, { 53541, 10, -4 }, { 31552, 10, -4 }, { 19737, 10, -4 }, { -945, 10, -4 }, { 19409, 10, -4 }, { -14405, 10, -4 }, { -17523, 10, -4 }, { -24293, 10, -4 }, { -30528, 10, -4 }, { -40416, 10, -4 }, { -37299, 10, -4 }, { -22776, 10, -4 }, { -62658, 10, -4 }, { 4777, 10, -4 }, { 8811, 10, -4 }, { 23187, 10, -4 }, { 8422, 10, -4 }, { -5978, 10, -4 }, { 22146, 10, -4 }, { 36564, 10, -4 }, { 60751, 10, -4 }, { 50746, 10, -4 }, { 58549, 10, -4 }, { 29026, 10, -4 }, { 34224, 10, -4 }, { 27214, 10, -4 }, { -949, 10, -3 }, { -22592, 10, -4 }, { -44477, 10, -4 }, { -26888, 10, -4 }, { -14841, 10, -4 }, { -1899, 10, -3 }, { -7223, 10, -3 }, { -64195, 10, -4 }, { -60021, 10, -4 } }, y { { -12528, 10, -4 }, { -25923, 10, -4 }, { 2099, 10, -4 }, { 15677, 10, -4 }, { 3879, 10, -4 }, { 17375, 10, -4 }, { -14175, 10, -4 }, { 21522, 10, -4 }, { 32176, 10, -4 }, { 34935, 10, -4 }, { 7847, 10, -4 }, { 5012, 10, -4 }, { 13836, 10, -4 }, { -19693, 10, -4 }, { -20674, 10, -4 }, { -16249, 10, -4 }, { -27573, 10, -4 }, { -11028, 10, -4 }, { -69, 10, -4 }, { -16949, 10, -4 }, { 4971, 10, -4 }, { -949, 10, -4 }, { -1191, 10, -3 }, { 21141, 10, -4 }, { -2749, 10, -4 }, { 13301, 10, -4 }, { 30924, 10, -4 }, { 37085, 10, -4 }, { 41698, 10, -4 }, { 35533, 10, -4 }, { 21654, 10, -4 }, { 6793, 10, -4 }, { 11713, 10, -4 }, { 24403, 10, -4 }, { 12594, 10, -4 }, { -14065, 10, -4 }, { -29811, 10, -4 }, { -33357, 10, -4 }, { 4232, 10, -4 }, { -25653, 10, -4 }, { -1704, 10, -3 }, { 29561, 10, -4 }, { 25192, 10, -4 }, { 13938, 10, -4 }, { 2406, 10, -4 }, { -13138, 10, -4 }, { -1915, 10, -4 } }, z { { 619, 10, -3 }, { -14038, 10, -4 }, { -14653, 10, -4 }, { 15607, 10, -4 }, { -55, 10, -4 }, { -199, 10, -4 }, { 861, 10, -3 }, { -9043, 10, -4 }, { -19364, 10, -4 }, { -7553, 10, -4 }, { -3787, 10, -4 }, { 7352, 10, -4 }, { 6214, 10, -4 }, { 14323, 10, -4 }, { 5071, 10, -4 }, { -725, 10, -4 }, { -6867, 10, -4 }, { -527, 10, -4 }, { 7519, 10, -4 }, { -8385, 10, -4 }, { 7707, 10, -4 }, { -15, 10, -3 }, { -8195, 10, -4 }, { 23327, 10, -4 }, { -8375, 10, -4 }, { -11884, 10, -4 }, { -29028, 10, -4 }, { -19683, 10, -4 }, { 45, 10, -4 }, { -9255, 10, -4 }, { 9013, 10, -4 }, { 17125, 10, -4 }, { 14182, 10, -4 }, { 7004, 10, -4 }, { -3458, 10, -4 }, { 23368, 10, -4 }, { 17575, 10, -4 }, { -11605, 10, -4 }, { 1341, 10, -3 }, { -14649, 10, -4 }, { -14502, 10, -4 }, { 28994, 10, -4 }, { 16956, 10, -4 }, { 30659, 10, -4 }, { -7069, 10, -4 }, { -5262, 10, -4 }, { -18974, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039BCCAD00000001" }, { 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 { 734741, 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 { 40601, 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 { "10382601 240 18335428924551886506", "10670039 82 18059582343320876394", "10688039 33 17603858954115592668", "10708813 3 18413394241373073792", "11513181 2 17559683828032893799", "12166972 35 18410849988814911705", "12236239 1 18342451543504023475", "12422481 6 18194113015739223698", "12507557 5 18260546774777449707", "12553582 1 18187945962066682044", "12633257 1 17531239604188389978", "13140716 1 18045785847087462372", "13583140 156 17821733853539283083", "13965767 371 17981616969969353928", "14464042 87 18272368668112435081", "14840074 17 18334298682359630852", "15238133 3 17895194454594529542", "17349148 13 18341892991781560595", "192875 21 18341618173819854325", "20691752 17 18118422660636494634", "20715895 44 18123745358415612533", "20739085 24 18334859394592568342", "21033648 29 16805592647177721719", "21133410 90 17986928822740576801", "21298829 104 18411418397724975005", "22113638 7 18267300018102906868", "23557571 272 16988843848006298963", "23558518 356 17686897632841832374", "4409770 3 16178212089752944742", "474 4 18334859441267762723", "6287921 2 17771359577566525863", "7064713 232 18058163934349920008", "8509985 295 18040712584651849310", "9981440 41 17184182289123116736" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49462, 10, -2 }, { 1042, 10, -2 }, { 369, 10, -2 }, { 162, 10, -2 }, { 664, 10, -2 }, { 173, 10, -2 }, { -22, 10, -2 }, { 39, 10, -2 }, { -126, 10, -2 }, { -224, 10, -2 }, { 12, 10, -1 }, { 16, 10, -2 }, { 77, 10, -2 }, { -187, 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 { 1011637, 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 { 2899, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 212, 186, 243, 51, 74, 220, 140, 193, 12, 210, 171, 57, 241, 7, 251, 172, 37, 203, 28, 190, 216, 249, 224, 103, 237, 213, 115, 47, 236, 55, 162, 202, 175, 151, 229, 42, 106, 95, 13, 93, 54, 215, 146, 86, 66, 61, 102, 169, 159, 76, 187, 109, 144, 225, 173, 29, 23, 64, 226, 233, 20, 114, 235, 232, 145, 177, 211, 222, 160, 208, 82, 132, 136, 52, 99, 230, 56, 154, 3, 134, 253, 155, 40, 167, 127, 48, 223, 9, 78, 165, 87, 126, 118, 149, 81, 234, 50, 15, 113, 120, 142, 199, 139, 189, 88, 107, 248, 244, 30, 41, 60, 196, 59, 218, 179, 184, 214, 174, 238, 227, 18, 17, 207, 53, 21, 200, 247, 143, 124, 153, 4, 135, 108, 123, 71, 219, 150, 22, 16, 100, 191, 240, 98, 110, 239, 125, 5, 92, 156, 90, 121, 96, 198, 70, 34, 138, 10, 182, 205, 141, 58, 137, 89, 44, 62, 68, 178, 105, 147, 250, 8, 131, 130, 152, 27, 69, 79, 63, 129, 122, 65, 185, 128, 168, 148, 242, 228, 204, 164, 195, 43, 116, 117, 101, 49, 72, 91, 24, 181, 25, 26, 6, 217, 19, 221, 157, 2, 170, 84, 36, 246, 35, 158, 80, 83, 46, 163, 75, 111, 183, 197, 31, 45, 85, 38, 133, 11, 104, 33, 231, 14, 209, 180, 32, 97, 252, 73, 192, 201, 166, 112, 161, 94, 176, 188, 77, 119, 194, 206, 67, 39, 245 } } } } }, 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 { "34", "1 -0.46", "10 -0.2", "11 0.57", "12 0.29", "14 0.41", "15 0.05", "16 0.33", "17 -0.11", "18 0.05", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 0.28", "25 0.28", "26 0.1", "27 0.1", "28 0.1", "29 0.1", "3 -0.57", "30 0.1", "31 0.37", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "5 -0.36", "6 -0.58", "7 -0.57", "8 0.05", "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 { 96, 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 { "8", "1 13 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 2 7 15 16 17 rings", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 25, 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 } } }