PC-Compounds ::= { { id { id cid 63019962 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 14, 15, 15, 15 }, aid2 { 12, 14, 11, 29, 11, 13, 14, 6, 8, 11, 16, 7, 17, 18, 9, 10, 19, 12, 20, 21, 22, 23, 24, 25, 26, 27, 13, 28, 15, 30, 31, 32 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 11, below 16, 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 }, conformers { { x { { 23163, 10, -4 }, { -28517, 10, -4 }, { -29124, 10, -4 }, { 33699, 10, -4 }, { -10999, 10, -4 }, { -12877, 10, -4 }, { -24224, 10, -4 }, { 953, 10, -4 }, { -25319, 10, -4 }, { -22115, 10, -4 }, { -23727, 10, -4 }, { 14397, 10, -4 }, { 21537, 10, -4 }, { 35598, 10, -4 }, { 47554, 10, -4 }, { -8745, 10, -4 }, { -3541, 10, -4 }, { -14861, 10, -4 }, { -33756, 10, -4 }, { 1608, 10, -4 }, { -1095, 10, -4 }, { -16122, 10, -4 }, { -33595, 10, -4 }, { -27193, 10, -4 }, { -12345, 10, -4 }, { -29812, 10, -4 }, { -22738, 10, -4 }, { 18312, 10, -4 }, { -36679, 10, -4 }, { 52826, 10, -4 }, { 44819, 10, -4 }, { 54552, 10, -4 } }, y { { -6719, 10, -4 }, { -17264, 10, -4 }, { -18487, 10, -4 }, { 4507, 10, -4 }, { -6144, 10, -4 }, { 7517, 10, -4 }, { 1627, 10, -3 }, { -14109, 10, -4 }, { 29235, 10, -4 }, { 19632, 10, -4 }, { -14492, 10, -4 }, { -726, 10, -3 }, { -797, 10, -4 }, { 1984, 10, -4 }, { 6127, 10, -4 }, { -425, 10, -3 }, { 13245, 10, -4 }, { 5811, 10, -4 }, { 10938, 10, -4 }, { -23793, 10, -4 }, { -16583, 10, -4 }, { 35145, 10, -4 }, { 35412, 10, -4 }, { 27077, 10, -4 }, { 24299, 10, -4 }, { 26579, 10, -4 }, { 10696, 10, -4 }, { 356, 10, -4 }, { -22693, 10, -4 }, { -2565, 10, -4 }, { 12753, 10, -4 }, { 11555, 10, -4 } }, z { { -1099, 10, -3 }, { -13165, 10, -4 }, { 9476, 10, -4 }, { 9776, 10, -4 }, { -1238, 10, -4 }, { 5689, 10, -4 }, { -91, 10, -4 }, { 4441, 10, -4 }, { 7995, 10, -4 }, { -14863, 10, -4 }, { -758, 10, -4 }, { 3742, 10, -4 }, { 13613, 10, -4 }, { -2984, 10, -4 }, { -10645, 10, -4 }, { -11812, 10, -4 }, { 5132, 10, -4 }, { 16355, 10, -4 }, { 903, 10, -4 }, { -707, 10, -4 }, { 1495, 10, -3 }, { 7312, 10, -4 }, { 4348, 10, -4 }, { 18567, 10, -4 }, { -16514, 10, -4 }, { -184, 10, -2 }, { -21138, 10, -4 }, { 23876, 10, -4 }, { -12801, 10, -4 }, { -14708, 10, -4 }, { -18919, 10, -4 }, { -4205, 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 "03C19BBA00000001" }, { 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 { 17015, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35605, 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 { "10498660 4 18335699425407575476", "11206711 2 18338788000671778231", "12173636 292 18127688232407867341", "12186901 62 18343311361485875790", "12932764 1 17989204863037762154", "13380535 21 18339367335835906058", "13764800 53 18340770347301621153", "14123260 362 17967254178356117484", "14614273 12 18261384508354204343", "15775835 57 18113621140644847852", "1741750 31 18269273456759366569", "18186145 218 17910388394835232053", "20510252 161 18334297603758220555", "20671657 1 18049159960578850522", "20711983 171 18408042892784690430", "21501502 16 18337666404480831074", "21524375 3 17979348660575552553", "22620623 9 17774991410902670877", "22802520 49 17845660239907660992", "2306618 200 17168416142883936335", "23402539 116 18337389464989598150", "23557571 272 18343590658776926494", "23559900 14 18056482751930029758", "3268164 11 18412259575395301430", "6049 1 17703787050525008960", "7615 1 17895459363528984154", "81228 2 18409167714665414819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29582, 10, -2 }, { 719, 10, -2 }, { 242, 10, -2 }, { 134, 10, -2 }, { 632, 10, -2 }, { 74, 10, -2 }, { -18, 10, -2 }, { 206, 10, -2 }, { -129, 10, -2 }, { -354, 10, -2 }, { 2, 10, -2 }, { 13, 10, -2 }, { 16, 10, -2 }, { -24, 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 { 574203, 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 { 1819, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 84, 95, 120, 8, 31, 45, 66, 122, 42, 111, 118, 21, 97, 14, 38, 20, 79, 93, 107, 85, 35, 115, 11, 72, 54, 19, 100, 91, 68, 2, 41, 108, 90, 34, 103, 29, 51, 25, 23, 117, 43, 102, 10, 99, 55, 27, 116, 28, 82, 4, 49, 40, 16, 87, 65, 69, 67, 78, 98, 57, 6, 33, 109, 89, 3, 47, 56, 70, 18, 39, 83, 63, 77, 121, 53, 62, 112, 17, 94, 32, 106, 110, 26, 60, 5, 12, 22, 96, 52, 44, 50, 13, 7, 73, 36, 114, 71, 76, 104, 61, 74, 113, 86, 46, 15, 88, 75, 81, 101, 9, 59, 48, 37, 64, 80, 119, 58, 92, 24, 30, 105 } } } } }, 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 { "13", "1 -0.08", "11 0.66", "12 -0.14", "13 0.08", "14 0.2", "15 0.18", "2 -0.65", "28 0.15", "29 0.5", "3 -0.57", "4 -0.57", "5 0.06", "8 0.18" } }, { 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 { 5, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 11 anion", "3 7 9 10 hydrophobe", "4 5 6 7 8 hydrophobe", "5 1 4 12 13 14 rings" } } }, count { heavy-atom 15, 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 } } }