PC-Compounds ::= { { id { id cid 60193711 }, 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, 58, 59, 60, 61, 62, 63, 64, 65 }, element { 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 21, 55, 22, 27, 31, 9, 10, 14, 12, 18, 22, 17, 20, 24, 22, 28, 54, 9, 10, 12, 13, 32, 33, 34, 35, 14, 15, 16, 36, 37, 38, 17, 19, 39, 40, 16, 41, 42, 43, 44, 18, 21, 45, 20, 23, 25, 46, 47, 26, 48, 49, 50, 51, 27, 52, 27, 53, 29, 30, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 5, top 21, bottom 17, below 45, parity counterclockwise, 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, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -35116, 10, -4 }, { -37919, 10, -4 }, { 51193, 10, -4 }, { 5694, 10, -4 }, { -22063, 10, -4 }, { 4277, 10, -4 }, { -41991, 10, -4 }, { 255, 10, -4 }, { 988, 10, -3 }, { 1087, 10, -4 }, { 18456, 10, -4 }, { -13352, 10, -4 }, { 5803, 10, -4 }, { 14709, 10, -4 }, { 31049, 10, -4 }, { 30285, 10, -4 }, { -2897, 10, -4 }, { -17613, 10, -4 }, { 18629, 10, -4 }, { 17403, 10, -4 }, { -21419, 10, -4 }, { -34248, 10, -4 }, { 31189, 10, -4 }, { -1051, 10, -4 }, { 28128, 10, -4 }, { 4199, 10, -3 }, { 40475, 10, -4 }, { -54773, 10, -4 }, { -52903, 10, -4 }, { -64157, 10, -4 }, { 49, 10, -1 }, { 2054, 10, -3 }, { 7465, 10, -4 }, { -8422, 10, -4 }, { 8326, 10, -4 }, { 9907, 10, -4 }, { -12112, 10, -4 }, { -18058, 10, -4 }, { 9908, 10, -4 }, { 23669, 10, -4 }, { 37296, 10, -4 }, { 30955, 10, -4 }, { 29654, 10, -4 }, { 36066, 10, -4 }, { -22229, 10, -4 }, { -15802, 10, -4 }, { -19848, 10, -4 }, { 32668, 10, -4 }, { 337, 10, -3 }, { -11864, 10, -4 }, { 1523, 10, -4 }, { 26408, 10, -4 }, { 51646, 10, -4 }, { -38968, 10, -4 }, { -37377, 10, -4 }, { -59287, 10, -4 }, { -62512, 10, -4 }, { -46436, 10, -4 }, { -48245, 10, -4 }, { -73983, 10, -4 }, { -65567, 10, -4 }, { -60141, 10, -4 }, { 58552, 10, -4 }, { 4612, 10, -3 }, { 4187, 10, -3 } }, y { { -21749, 10, -4 }, { 17487, 10, -4 }, { -32489, 10, -4 }, { 31674, 10, -4 }, { 1632, 10, -4 }, { -24619, 10, -4 }, { -4551, 10, -4 }, { 11877, 10, -4 }, { 22591, 10, -4 }, { 20131, 10, -4 }, { 52121, 10, -4 }, { 11994, 10, -4 }, { -2566, 10, -4 }, { 39918, 10, -4 }, { 59477, 10, -4 }, { 51597, 10, -4 }, { -131, 10, -2 }, { -12558, 10, -4 }, { -7635, 10, -4 }, { -21598, 10, -4 }, { -18233, 10, -4 }, { 5699, 10, -4 }, { -213, 10, -3 }, { -38074, 10, -4 }, { -30195, 10, -4 }, { -10621, 10, -4 }, { -24444, 10, -4 }, { -2072, 10, -4 }, { 888, 10, -4 }, { -13886, 10, -4 }, { -46566, 10, -4 }, { 20165, 10, -4 }, { 26285, 10, -4 }, { 21741, 10, -4 }, { 16379, 10, -4 }, { 58096, 10, -4 }, { 9644, 10, -4 }, { 21865, 10, -4 }, { 43348, 10, -4 }, { 34343, 10, -4 }, { 55602, 10, -4 }, { 70283, 10, -4 }, { 57099, 10, -4 }, { 42458, 10, -4 }, { -18504, 10, -4 }, { -27254, 10, -4 }, { -10997, 10, -4 }, { 8606, 10, -4 }, { -44045, 10, -4 }, { -38052, 10, -4 }, { -42288, 10, -4 }, { -40871, 10, -4 }, { -6278, 10, -4 }, { -14179, 10, -4 }, { -25277, 10, -4 }, { 6738, 10, -4 }, { 2967, 10, -4 }, { 9605, 10, -4 }, { -7572, 10, -4 }, { -11933, 10, -4 }, { -15837, 10, -4 }, { -23028, 10, -4 }, { -51419, 10, -4 }, { -49766, 10, -4 }, { -49879, 10, -4 } }, z { { -20613, 10, -4 }, { 265, 10, -4 }, { 8013, 10, -4 }, { 549, 10, -4 }, { -5939, 10, -4 }, { -3181, 10, -4 }, { 5235, 10, -4 }, { -4605, 10, -4 }, { -10313, 10, -4 }, { 8498, 10, -4 }, { 109, 10, -4 }, { -1187, 10, -3 }, { -3315, 10, -4 }, { 7877, 10, -4 }, { 3636, 10, -4 }, { -911, 10, -3 }, { -4812, 10, -4 }, { -7255, 10, -4 }, { -32, 10, -4 }, { -212, 10, -4 }, { -20907, 10, -4 }, { -98, 10, -4 }, { 3277, 10, -4 }, { -3805, 10, -4 }, { 2459, 10, -4 }, { 598, 10, -3 }, { 5527, 10, -4 }, { 11516, 10, -4 }, { 26339, 10, -4 }, { 9386, 10, -4 }, { 7398, 10, -4 }, { -10276, 10, -4 }, { -20342, 10, -4 }, { 13691, 10, -4 }, { 15855, 10, -4 }, { -2835, 10, -4 }, { -22506, 10, -4 }, { -11308, 10, -4 }, { 17129, 10, -4 }, { 10922, 10, -4 }, { 1159, 10, -3 }, { 289, 10, -3 }, { -18418, 10, -4 }, { -971, 10, -3 }, { 64, 10, -3 }, { -23464, 10, -4 }, { -28973, 10, -4 }, { 3874, 10, -4 }, { 4214, 10, -4 }, { -2384, 10, -4 }, { -13553, 10, -4 }, { 2016, 10, -4 }, { 8456, 10, -4 }, { 5018, 10, -4 }, { -29387, 10, -4 }, { 6797, 10, -4 }, { 3116, 10, -3 }, { 2782, 10, -3 }, { 31516, 10, -4 }, { 13803, 10, -4 }, { -1302, 10, -4 }, { 139, 10, -2 }, { 966, 10, -3 }, { -2674, 10, -4 }, { 15024, 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 "03967BAF00000001" }, { 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 { 939337, 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 { 61078, 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 17398376543006921152", "10169797 241 18048346580295638539", "10190108 129 17471030532509906203", "1100329 8 18267589190230866708", "11297750 10 18040992896188847373", "11763715 3 18048059392937603116", "12633257 1 18265073400452813051", "12788726 201 18122355584128430678", "13009979 54 18045508517445354158", "13140716 1 17976820114354401302", "13540713 5 17986668371738634327", "138480 1 18338785772153671732", "14363568 33 18408609175253399436", "14713325 29 17689714160909768906", "14790565 3 17977951511503521308", "14955137 171 18338240366614036375", "15230672 131 17902795503565543228", "15927050 60 17980769555589009334", "18785283 64 18336548329788176049", "19319366 153 18053393377015549297", "20739085 24 18341902839819719826", "21033648 29 17558813019640771995", "21796203 349 18121531039905638459", "23845131 108 17975699712190405219", "25147074 1 17915174835644640909", "3380486 145 18196067993972273332", "3418910 222 18190182279556791802", "563151 40 17689738753386519212", "6058803 2 18129936922876207855", "6679774 75 17970900297302712968", "79837 15 17328864808308906480", "9896288 288 17545594553149776010", "9981440 41 17615954947567553456" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60043, 10, -2 }, { 1032, 10, -2 }, { 776, 10, -2 }, { 145, 10, -2 }, { 1268, 10, -2 }, { 857, 10, -2 }, { -2, 10, -2 }, { -511, 10, -2 }, { -549, 10, -2 }, { -1565, 10, -2 }, { -48, 10, -2 }, { 201, 10, -2 }, { -27, 10, -2 }, { -205, 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 { 128426, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3374, 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, 2, 7, 8, 16, 5, 17, 14, 13, 4, 18, 6, 15, 3, 12, 10, 9, 11 } } } } }, 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 { "38", "1 -0.68", "10 0.21", "11 -0.19", "12 0.3", "13 -0.16", "14 0.37", "15 -0.2", "16 -0.2", "17 -0.33", "18 0.48", "2 -0.57", "20 -0.15", "21 0.28", "22 0.69", "23 -0.15", "24 0.26", "25 -0.15", "26 -0.15", "27 0.08", "28 0.3", "3 -0.36", "31 0.28", "36 0.1", "4 -0.69", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "48 0.15", "5 -0.66", "52 0.15", "53 0.15", "54 0.37", "55 0.4", "6 0.05", "7 -0.73", "8 0.16", "9 0.21" } }, { 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 { 88, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 7 donor", "3 28 29 30 hydrophobe", "4 4 8 9 10 rings", "5 6 13 17 19 20 rings", "6 19 20 23 25 26 27 rings", "6 5 8 12 13 17 18 rings" } } }, count { heavy-atom 31, 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 } } }