PC-Compounds ::= { { id { id cid 71152406 }, 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 }, element { o, o, o, o, 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, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 12, 41, 12, 20, 42, 20, 6, 9, 12, 21, 7, 22, 23, 8, 24, 25, 10, 26, 27, 11, 13, 15, 28, 29, 14, 16, 17, 30, 19, 31, 32, 20, 33, 34, 18, 35, 18, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, double, 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, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 12, below 21, 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 }, conformers { { x { { -23793, 10, -4 }, { -631, 10, -3 }, { 73403, 10, -4 }, { 64087, 10, -4 }, { -12464, 10, -4 }, { -48, 10, -3 }, { 12917, 10, -4 }, { 24994, 10, -4 }, { -25448, 10, -4 }, { 38277, 10, -4 }, { -32984, 10, -4 }, { -13556, 10, -4 }, { -2981, 10, -3 }, { -28516, 10, -4 }, { 49844, 10, -4 }, { -44882, 10, -4 }, { -41708, 10, -4 }, { -49244, 10, -4 }, { -17263, 10, -4 }, { 62937, 10, -4 }, { -10226, 10, -4 }, { -1574, 10, -4 }, { -18, 10, -3 }, { 14225, 10, -4 }, { 12769, 10, -4 }, { 25457, 10, -4 }, { 23508, 10, -4 }, { 37698, 10, -4 }, { 4002, 10, -3 }, { -24098, 10, -4 }, { -25729, 10, -4 }, { -36946, 10, -4 }, { 48344, 10, -4 }, { 50505, 10, -4 }, { -50862, 10, -4 }, { -45108, 10, -4 }, { -58506, 10, -4 }, { -20501, 10, -4 }, { -14452, 10, -4 }, { -8271, 10, -4 }, { -24518, 10, -4 }, { 81882, 10, -4 } }, y { { 23078, 10, -4 }, { 28961, 10, -4 }, { -7516, 10, -4 }, { -449, 10, -4 }, { 539, 10, -3 }, { 2212, 10, -4 }, { 2827, 10, -4 }, { -63, 10, -4 }, { 215, 10, -4 }, { -289, 10, -4 }, { -9495, 10, -4 }, { 20291, 10, -4 }, { 5314, 10, -4 }, { -15103, 10, -4 }, { -3929, 10, -4 }, { -14106, 10, -4 }, { 703, 10, -4 }, { -9006, 10, -4 }, { -25282, 10, -4 }, { -3752, 10, -4 }, { 942, 10, -4 }, { -789, 10, -3 }, { 9099, 10, -4 }, { 12697, 10, -4 }, { -4456, 10, -4 }, { 7484, 10, -4 }, { -9757, 10, -4 }, { -7524, 10, -4 }, { 9541, 10, -4 }, { 129, 10, -2 }, { -7145, 10, -4 }, { -20148, 10, -4 }, { -13974, 10, -4 }, { 3262, 10, -4 }, { -21684, 10, -4 }, { 4676, 10, -4 }, { -12598, 10, -4 }, { -33696, 10, -4 }, { -2928, 10, -3 }, { -21106, 10, -4 }, { 32691, 10, -4 }, { -7299, 10, -4 } }, z { { 15418, 10, -4 }, { 2208, 10, -4 }, { -8751, 10, -4 }, { 10742, 10, -4 }, { 3935, 10, -4 }, { -527, 10, -3 }, { 2193, 10, -4 }, { -6779, 10, -4 }, { -1997, 10, -4 }, { 801, 10, -4 }, { 4597, 10, -4 }, { 6919, 10, -4 }, { -14225, 10, -4 }, { 17699, 10, -4 }, { -8445, 10, -4 }, { -1036, 10, -4 }, { -1986, 10, -3 }, { -13265, 10, -4 }, { 16102, 10, -4 }, { -988, 10, -4 }, { 13655, 10, -4 }, { -9434, 10, -4 }, { -13808, 10, -4 }, { 6775, 10, -4 }, { 10397, 10, -4 }, { -14727, 10, -4 }, { -11699, 10, -4 }, { 903, 10, -3 }, { 5351, 10, -4 }, { -19508, 10, -4 }, { 24697, 10, -4 }, { 2261, 10, -3 }, { -12546, 10, -4 }, { -1668, 10, -3 }, { 3955, 10, -4 }, { -29379, 10, -4 }, { -17655, 10, -4 }, { 9873, 10, -4 }, { 259, 10, -2 }, { 11523, 10, -4 }, { 17231, 10, -4 }, { -3822, 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 "043DB31600000001" }, { 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 { 353102, 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 { 50863, 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 { "10366900 7 18342733014412503642", "10803635 8 17458338650034751914", "11101153 10 18271810172531495904", "11315181 36 18334860528426959180", "12091667 2 18060423487317922430", "12788726 201 18264478512521048865", "13288520 33 17489586766316944069", "1420 363 18202845461630671838", "14251740 79 17967817171301617731", "15183329 4 16370717124327931294", "15716309 27 16917349242871812606", "15880784 105 17275100669516100874", "17844677 252 17703795804264632352", "17870717 6 18040719173031863791", "1813 80 17560534991777684493", "18927931 339 18343032081369348310", "19489759 90 18408038494537758316", "200 152 18410852165930476549", "2303208 19 17060069103937828820", "23175994 123 18339643438452075109", "23198884 109 13551470371289631630", "23402539 116 18343021086015706533", "23466295 7 17243037884000806403", "23559900 14 18115303509462889096", "484985 159 18187661218851812763", "5104073 3 17845655816613962706", "53917941 68 18191020106515661789", "559249 180 17095515193526393402" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38811, 10, -2 }, { 1445, 10, -2 }, { 207, 10, -2 }, { 159, 10, -2 }, { 3356, 10, -2 }, { 26, 10, -2 }, { -2, 10, -2 }, { -498, 10, -2 }, { -48, 10, -1 }, { -234, 10, -2 }, { 135, 10, -2 }, { -161, 10, -2 }, { 9, 10, -2 }, { 48, 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 { 782346, 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 { 2263, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 114, 226, 185, 141, 112, 72, 248, 182, 205, 162, 86, 24, 237, 87, 260, 250, 159, 122, 215, 231, 183, 44, 169, 238, 105, 186, 117, 167, 225, 164, 187, 216, 33, 178, 56, 211, 239, 264, 35, 135, 191, 241, 50, 177, 111, 121, 189, 84, 166, 61, 147, 193, 195, 229, 155, 101, 146, 25, 256, 82, 152, 270, 98, 171, 66, 253, 143, 5, 107, 240, 67, 156, 172, 6, 263, 53, 20, 63, 55, 168, 94, 192, 190, 104, 57, 99, 102, 85, 58, 199, 230, 266, 157, 259, 37, 224, 116, 252, 154, 219, 188, 165, 202, 95, 203, 158, 59, 150, 142, 228, 144, 36, 93, 68, 32, 213, 212, 127, 139, 249, 109, 92, 88, 62, 30, 257, 75, 161, 51, 254, 31, 149, 28, 47, 76, 218, 74, 52, 227, 133, 145, 70, 90, 23, 10, 71, 246, 204, 22, 42, 163, 123, 174, 21, 196, 200, 126, 18, 77, 151, 118, 89, 245, 251, 78, 14, 34, 180, 194, 175, 181, 9, 148, 132, 11, 15, 60, 209, 179, 247, 69, 221, 73, 45, 208, 48, 29, 153, 115, 3, 124, 137, 40, 131, 267, 176, 41, 217, 26, 7, 140, 12, 46, 232, 100, 130, 184, 129, 108, 8, 255, 271, 97, 269, 128, 4, 261, 206, 65, 138, 214, 110, 207, 242, 160, 134, 91, 258, 170, 54, 113, 173, 220, 64, 83, 2, 125, 198, 233, 13, 201, 236, 243, 27, 81, 244, 136, 38, 39, 235, 80, 79, 106, 262, 49, 43, 223, 17, 103, 222, 234, 120, 16, 265, 96, 197, 119, 210, 268, 19 } } } } }, 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 { "21", "1 -0.65", "11 -0.14", "12 0.66", "13 -0.15", "14 0.14", "15 0.06", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "20 0.66", "3 -0.65", "30 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "41 0.5", "42 0.5", "5 0.2", "9 -0.14" } }, { 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 { 9, 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 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 2 12 anion", "3 3 4 20 anion", "3 5 6 7 hydrophobe", "3 8 10 15 hydrophobe", "6 9 11 13 16 17 18 rings" } } }, count { heavy-atom 20, 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 1 } } }