PC-Compounds ::= { { id { id cid 53495083 }, 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, cl, cl, s, s, 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, 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, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 34 }, aid2 { 30, 31, 32, 26, 27, 26, 18, 19, 18, 20, 25, 14, 15, 18, 12, 16, 17, 20, 43, 24, 25, 26, 16, 35, 36, 17, 37, 38, 39, 40, 41, 42, 21, 22, 23, 24, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 27, 28, 29, 55, 30, 31, 32, 33, 34, 34, 56, 57 }, order { single, single, single, single, single, double, single, single, 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, single, double, single, single, single, double, double, single, single, double, single, single } }, stereo { planar { left 27, ltop 4, lbottom 25, right 28, rtop 29, rbottom 55, 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, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -71039, 10, -4 }, { -49718, 10, -4 }, { -98135, 10, -4 }, { -37794, 10, -4 }, { -13368, 10, -4 }, { 78058, 10, -4 }, { 74801, 10, -4 }, { 3209, 10, -4 }, { -24371, 10, -4 }, { 56559, 10, -4 }, { 29266, 10, -4 }, { 18656, 10, -4 }, { -17063, 10, -4 }, { 46659, 10, -4 }, { 51135, 10, -4 }, { 35054, 10, -4 }, { 39401, 10, -4 }, { 70206, 10, -4 }, { 9221, 10, -3 }, { 6022, 10, -4 }, { 98991, 10, -4 }, { 96057, 10, -4 }, { 95772, 10, -4 }, { -4142, 10, -4 }, { -26145, 10, -4 }, { -21559, 10, -4 }, { -3861, 10, -3 }, { -48974, 10, -4 }, { -61612, 10, -4 }, { -72412, 10, -4 }, { -62725, 10, -4 }, { -84323, 10, -4 }, { -74636, 10, -4 }, { -85434, 10, -4 }, { 51291, 10, -4 }, { 43062, 10, -4 }, { 47884, 10, -4 }, { 58832, 10, -4 }, { 27436, 10, -4 }, { 3859, 10, -3 }, { 43103, 10, -4 }, { 34999, 10, -4 }, { 20493, 10, -4 }, { 109906, 10, -4 }, { 96075, 10, -4 }, { 95862, 10, -4 }, { 106863, 10, -4 }, { 9098, 10, -3 }, { 93836, 10, -4 }, { 106558, 10, -4 }, { 9339, 10, -3 }, { 90613, 10, -4 }, { -4472, 10, -4 }, { -1123, 10, -4 }, { -48569, 10, -4 }, { -75678, 10, -4 }, { -94638, 10, -4 } }, y { { 19909, 10, -4 }, { -30329, 10, -4 }, { 7616, 10, -4 }, { 4354, 10, -4 }, { 14601, 10, -4 }, { -2605, 10, -4 }, { -8514, 10, -4 }, { -3824, 10, -4 }, { 10154, 10, -4 }, { -5021, 10, -4 }, { 2947, 10, -4 }, { 11765, 10, -4 }, { 13143, 10, -4 }, { -9276, 10, -4 }, { -1555, 10, -4 }, { 635, 10, -4 }, { 817, 10, -3 }, { -5609, 10, -4 }, { -3007, 10, -4 }, { 7433, 10, -4 }, { 547, 10, -4 }, { -17129, 10, -4 }, { 7212, 10, -4 }, { 18594, 10, -4 }, { 9357, 10, -4 }, { 112, 10, -2 }, { 408, 10, -3 }, { -259, 10, -4 }, { -5607, 10, -4 }, { 288, 10, -3 }, { -19252, 10, -4 }, { -2278, 10, -4 }, { -24411, 10, -4 }, { -15923, 10, -4 }, { -10419, 10, -4 }, { -19165, 10, -4 }, { -10915, 10, -4 }, { 2835, 10, -4 }, { -3448, 10, -4 }, { 10074, 10, -4 }, { 17929, 10, -4 }, { 9654, 10, -4 }, { 21242, 10, -4 }, { 459, 10, -4 }, { -6497, 10, -4 }, { 10479, 10, -4 }, { -18652, 10, -4 }, { -24668, 10, -4 }, { -19425, 10, -4 }, { 9194, 10, -4 }, { 4103, 10, -4 }, { 16723, 10, -4 }, { 23663, 10, -4 }, { 25969, 10, -4 }, { -39, 10, -4 }, { -35018, 10, -4 }, { -2012, 10, -3 } }, z { { -6, 10, -1 }, { -5218, 10, -4 }, { 5714, 10, -4 }, { 13821, 10, -4 }, { 2808, 10, -3 }, { -5936, 10, -4 }, { 15907, 10, -4 }, { -7431, 10, -4 }, { -21426, 10, -4 }, { 1945, 10, -4 }, { -679, 10, -4 }, { 224, 10, -4 }, { 747, 10, -4 }, { 11811, 10, -4 }, { -11215, 10, -4 }, { 12622, 10, -4 }, { -9937, 10, -4 }, { 4877, 10, -4 }, { -3768, 10, -4 }, { -3382, 10, -4 }, { -16982, 10, -4 }, { 622, 10, -4 }, { 7018, 10, -4 }, { -2219, 10, -4 }, { -9341, 10, -4 }, { 13916, 10, -4 }, { -3308, 10, -4 }, { -105, 10, -2 }, { -5101, 10, -4 }, { -2668, 10, -4 }, { -2428, 10, -4 }, { 244, 10, -3 }, { 2679, 10, -4 }, { 5114, 10, -4 }, { 21664, 10, -4 }, { 8716, 10, -4 }, { -15918, 10, -4 }, { -17628, 10, -4 }, { 19377, 10, -4 }, { 16993, 10, -4 }, { -6504, 10, -4 }, { -19874, 10, -4 }, { 3389, 10, -4 }, { -16125, 10, -4 }, { -24857, 10, -4 }, { -20402, 10, -4 }, { -469, 10, -4 }, { -5506, 10, -4 }, { 11073, 10, -4 }, { 699, 10, -3 }, { 1722, 10, -3 }, { 5258, 10, -4 }, { -11933, 10, -4 }, { 527, 10, -3 }, { -21371, 10, -4 }, { 4822, 10, -4 }, { 9098, 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 "0330452B00000001" }, { 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 { 778541, 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 { 45672, 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 { "10 15 15769776849021867380", "10076449 9 18040434399451568117", "10190206 1 14634859830635713109", "10299344 5 18040434391262235349", "10580692 12 18335138653899105413", "10674148 151 18113899364937977353", "11135926 11 18411691081188377127", "11146851 88 16587747542659497166", "11524674 6 17775283898671985623", "11991303 11 13190346790339986649", "12089408 11 17821445738606039628", "12144603 126 18186522077254678057", "12539745 222 18273496754791147489", "12643181 29 18272368698778852599", "12664476 115 13183017406889428946", "14150022 121 13901918782459245595", "14251764 46 18410856551060410989", "14344974 52 13118292498614397869", "15064986 266 17022625256454506253", "15183329 4 15647046071580233145", "15461852 350 18260550009299254372", "15510794 2 18060422391257464438", "15840311 113 18260551152531013596", "16992752 21 18408325471394683180", "17686467 74 18131346419489754752", "1818759 1 18411702084583008238", "20105231 36 17561082506145989638", "2026 5 17604700050826437410", "21150785 3 17603302648771704052", "21585481 151 18411138078474151747", "21591340 7 10663816369186194244", "21792934 111 16773793697614316417", "21792961 116 18060416885742698453", "21927370 108 17703794708425863480", "232437 2 18259705588579673886", "23522609 53 17823442447544029533", "23576562 1 12036028927213859099", "24771293 8 12031795773292392299", "249057 3 14490479694406291438", "3178227 256 16988842792108819878", "335507 130 17603586326555019527", "4173938 188 18336541716334781562", "4461854 278 16415480480504276542", "4625314 4 18342455967636738984", "5028188 123 15647052682373691059", "54039377 194 18334295378954507927", "57303763 39 17345467275216906950", "57676310 188 17749104465904641539", "5937810 71 12540959773999488983", "59521660 218 17489016180139213065", "59682541 35 17917708015940461736", "6201320 215 8790623476031383070", "67123 10 18113900464159207716", "9663363 56 16845573102937164889", "9937071 3 17775566408809634686", "9953998 17 14907896089720320245" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66961, 10, -2 }, { 3748, 10, -2 }, { 203, 10, -2 }, { 159, 10, -2 }, { 501, 10, -1 }, { 102, 10, -2 }, { -39, 10, -2 }, { 1278, 10, -2 }, { 69, 10, -2 }, { -412, 10, -2 }, { -3, 10, -1 }, { 8, 10, -1 }, { -59, 10, -2 }, { 18, 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 { 1359022, 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 { 3949, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 13, 63, 72, 115, 83, 148, 79, 21, 85, 132, 56, 180, 152, 108, 128, 137, 172, 86, 174, 175, 178, 15, 157, 158, 45, 134, 81, 103, 50, 117, 54, 57, 38, 55, 136, 91, 65, 149, 140, 111, 161, 153, 114, 118, 113, 127, 109, 126, 130, 171, 67, 160, 84, 94, 181, 92, 155, 145, 43, 27, 121, 71, 102, 26, 46, 159, 95, 150, 20, 154, 170, 87, 53, 167, 141, 112, 64, 131, 179, 143, 51, 33, 133, 82, 122, 99, 93, 88, 44, 32, 37, 90, 22, 2, 73, 120, 119, 138, 40, 156, 68, 76, 36, 74, 89, 151, 7, 18, 41, 98, 78, 100, 166, 25, 59, 70, 123, 101, 31, 142, 135, 8, 39, 29, 106, 11, 49, 75, 77, 52, 105, 23, 168, 6, 164, 169, 104, 177, 12, 17, 165, 35, 129, 107, 96, 16, 3, 42, 9, 14, 144, 10, 176, 5, 147, 66, 48, 61, 125, 24, 97, 34, 110, 124, 163, 80, 116, 173, 162, 47, 62, 139, 19, 28, 4, 30, 69, 146, 60, 58 } } } } }, 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 { "35", "1 -0.18", "10 -0.66", "11 -0.55", "12 -0.42", "13 -0.42", "14 0.3", "15 0.3", "16 0.27", "17 0.27", "18 0.78", "19 0.28", "2 -0.18", "20 0.57", "24 0.36", "25 0.62", "26 0.58", "27 0.12", "28 -0.18", "29 0.03", "3 -0.18", "30 0.18", "31 0.18", "32 0.18", "33 -0.15", "34 -0.15", "4 -0.24", "43 0.37", "5 -0.38", "55 0.15", "56 0.15", "57 0.15", "6 -0.43", "7 -0.57", "8 -0.57", "9 -0.57" } }, { 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 { "9", "1 12 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 19 21 22 23 hydrophobe", "5 4 13 25 26 27 rings", "6 10 11 14 15 16 17 rings", "6 29 30 31 32 33 34 rings" } } }, count { heavy-atom 34, 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 } } }