PC-Compounds ::= { { id { id cid 66540873 }, 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, 66, 67, 68, 69 }, element { cl, s, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 21, 24, 27, 14, 17, 18, 35, 13, 9, 13, 47, 16, 20, 53, 24, 28, 10, 11, 12, 38, 39, 40, 41, 42, 43, 44, 45, 46, 14, 48, 49, 16, 19, 21, 50, 51, 18, 22, 19, 52, 25, 26, 22, 54, 24, 29, 30, 29, 55, 30, 56, 28, 31, 33, 57, 58, 32, 59, 34, 36, 34, 60, 61, 37, 62, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, single, single, single, single, single, double, 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, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, 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, 66, 67, 68, 69 }, conformers { { x { { 14001, 10, -4 }, { -66822, 10, -4 }, { 57787, 10, -4 }, { 44764, 10, -4 }, { 81519, 10, -4 }, { 81213, 10, -4 }, { -5041, 10, -4 }, { -69548, 10, -4 }, { 93863, 10, -4 }, { 93183, 10, -4 }, { 105128, 10, -4 }, { 96476, 10, -4 }, { 76164, 10, -4 }, { 62852, 10, -4 }, { 16366, 10, -4 }, { 1519, 10, -4 }, { 44117, 10, -4 }, { 37646, 10, -4 }, { 2377, 10, -3 }, { -18758, 10, -4 }, { 22838, 10, -4 }, { 36713, 10, -4 }, { -46398, 10, -4 }, { -60689, 10, -4 }, { -27052, 10, -4 }, { -24286, 10, -4 }, { -82873, 10, -4 }, { -82321, 10, -4 }, { -40871, 10, -4 }, { -38104, 10, -4 }, { -95075, 10, -4 }, { -106905, 10, -4 }, { -94426, 10, -4 }, { -106608, 10, -4 }, { 41721, 10, -4 }, { -120025, 10, -4 }, { 54162, 10, -4 }, { 102197, 10, -4 }, { 84566, 10, -4 }, { 92395, 10, -4 }, { 114908, 10, -4 }, { 105164, 10, -4 }, { 104389, 10, -4 }, { 105961, 10, -4 }, { 88497, 10, -4 }, { 96881, 10, -4 }, { 75891, 10, -4 }, { 5597, 10, -3 }, { 64324, 10, -4 }, { -191, 10, -3 }, { -1109, 10, -4 }, { 18765, 10, -4 }, { 624, 10, -4 }, { 41783, 10, -4 }, { -2319, 10, -3 }, { -17935, 10, -4 }, { -47129, 10, -4 }, { -41768, 10, -4 }, { -95265, 10, -4 }, { -94307, 10, -4 }, { -115846, 10, -4 }, { 38282, 10, -4 }, { 33793, 10, -4 }, { -127822, 10, -4 }, { -119441, 10, -4 }, { -123066, 10, -4 }, { 57826, 10, -4 }, { 6222, 10, -3 }, { 52153, 10, -4 } }, y { { 11307, 10, -4 }, { -17797, 10, -4 }, { 11492, 10, -4 }, { 16898, 10, -4 }, { 3664, 10, -4 }, { -16074, 10, -4 }, { 438, 10, -3 }, { 7024, 10, -4 }, { -21386, 10, -4 }, { -23114, 10, -4 }, { -11638, 10, -4 }, { -34949, 10, -4 }, { -3926, 10, -4 }, { -875, 10, -4 }, { 15694, 10, -4 }, { 17245, 10, -4 }, { 12896, 10, -4 }, { 15606, 10, -4 }, { 17004, 10, -4 }, { 2708, 10, -4 }, { 12986, 10, -4 }, { 11587, 10, -4 }, { -662, 10, -4 }, { -2405, 10, -4 }, { 13808, 10, -4 }, { -10078, 10, -4 }, { -11604, 10, -4 }, { 1901, 10, -4 }, { 12122, 10, -4 }, { -11763, 10, -4 }, { -1822, 10, -3 }, { -1095, 10, -3 }, { 9014, 10, -4 }, { 2491, 10, -4 }, { 7786, 10, -4 }, { -17723, 10, -4 }, { 5553, 10, -4 }, { -2811, 10, -3 }, { -29246, 10, -4 }, { -13623, 10, -4 }, { -15889, 10, -4 }, { -947, 10, -3 }, { -2074, 10, -4 }, { -3929, 10, -3 }, { -42095, 10, -4 }, { -33985, 10, -4 }, { -21534, 10, -4 }, { -9099, 10, -4 }, { -397, 10, -4 }, { 23894, 10, -4 }, { 22261, 10, -4 }, { 19169, 10, -4 }, { -3958, 10, -4 }, { 9554, 10, -4 }, { 23937, 10, -4 }, { -18804, 10, -4 }, { 20922, 10, -4 }, { -21941, 10, -4 }, { -28716, 10, -4 }, { 19519, 10, -4 }, { 8105, 10, -4 }, { -1838, 10, -4 }, { 12069, 10, -4 }, { -134, 10, -2 }, { -28381, 10, -4 }, { -16703, 10, -4 }, { 1503, 10, -3 }, { 1413, 10, -4 }, { -1313, 10, -4 } }, z { { 30718, 10, -4 }, { -3885, 10, -4 }, { 4982, 10, -4 }, { -19051, 10, -4 }, { -503, 10, -3 }, { 7247, 10, -4 }, { 3852, 10, -4 }, { 2573, 10, -4 }, { 2503, 10, -4 }, { -12706, 10, -4 }, { 612, 10, -3 }, { 9156, 10, -4 }, { 3001, 10, -4 }, { 9532, 10, -4 }, { 3932, 10, -4 }, { 3175, 10, -4 }, { 4546, 10, -4 }, { -751, 10, -3 }, { -7816, 10, -4 }, { 2985, 10, -4 }, { 15987, 10, -4 }, { 16295, 10, -4 }, { 126, 10, -3 }, { 365, 10, -4 }, { 1374, 10, -4 }, { 3732, 10, -4 }, { -2757, 10, -4 }, { 819, 10, -4 }, { 511, 10, -4 }, { 2869, 10, -4 }, { -4886, 10, -4 }, { -3344, 10, -4 }, { 231, 10, -3 }, { 206, 10, -4 }, { -29596, 10, -4 }, { -5546, 10, -4 }, { -37927, 10, -4 }, { -16447, 10, -4 }, { -15598, 10, -4 }, { -1809, 10, -3 }, { 357, 10, -3 }, { 16868, 10, -4 }, { 86, 10, -3 }, { 5807, 10, -4 }, { 6821, 10, -4 }, { 20069, 10, -4 }, { 13968, 10, -4 }, { 7175, 10, -4 }, { 20382, 10, -4 }, { 11203, 10, -4 }, { -6232, 10, -4 }, { -17223, 10, -4 }, { 5016, 10, -4 }, { 257, 10, -2 }, { 757, 10, -4 }, { 5047, 10, -4 }, { -771, 10, -4 }, { 3792, 10, -4 }, { -7678, 10, -4 }, { 5077, 10, -4 }, { 1372, 10, -4 }, { -25604, 10, -4 }, { -35824, 10, -4 }, { 817, 10, -4 }, { -3087, 10, -4 }, { -16011, 10, -4 }, { -42009, 10, -4 }, { -31773, 10, -4 }, { -46198, 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 "03F7554900000001" }, { 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 { 119586, 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 { 60979, 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 { "11534866 41 17418097599054725502", "11607047 74 18116717507877785452", "12013929 2 18408880734184293441", "12089408 11 18411419544797474897", "12120059 9 17203326737057675999", "12522641 33 14273447077631992569", "12539745 222 17989208096805641913", "12741549 16 17346877849313701704", "13540713 4 15481003199259819504", "14040221 8 17023187084940974303", "14202775 3 18410294748787333499", "15065858 18 18272080626674301145", "15198563 99 16009026126135988252", "15247644 1 18339358669990595311", "15347590 135 14620514494102324922", "15510794 2 17632300107881223365", "155225 1 8502654813679476922", "15773216 30 15502924222083949088", "15840311 113 18187082897411164636", "19301679 30 16558200311089315216", "20105231 36 18410290320448678387", "2026 5 18341610361791580486", "21057603 199 18334292071989031002", "21102433 48 18060133259109069263", "21792961 116 18343297064716348345", "21792965 169 17240778271419985293", "232437 2 18413106165173625171", "23569917 315 18262801908626019315", "23576562 1 15213603233735107754", "24771293 8 8502383256615968931", "24893992 56 17988923405351697039", "3092352 35 17967533498440946043", "353859 58 17902224513386371850", "439807 62 18413671318603472970", "4874694 18 15411176642567043485", "5028188 123 12251907006373510857", "57591035 28 14201408167034657822", "57828716 72 16371015131873188966", "9937071 3 17703791414212131986" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73461, 10, -2 }, { 4555, 10, -2 }, { 247, 10, -2 }, { 198, 10, -2 }, { 3879, 10, -2 }, { 143, 10, -2 }, { -156, 10, -2 }, { 3644, 10, -2 }, { -204, 10, -2 }, { -426, 10, -2 }, { 38, 10, -2 }, { -584, 10, -2 }, { -72, 10, -2 }, { -193, 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 { 155458, 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 { 4149, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 15, 16, 32, 45, 53, 35, 55, 60, 59, 14, 26, 9, 40, 54, 48, 46, 6, 28, 33, 44, 12, 49, 24, 43, 2, 61, 37, 34, 51, 39, 57, 5, 62, 30, 23, 42, 38, 56, 11, 58, 4, 31, 8, 52, 27, 7, 20, 13, 18, 36, 50, 17, 47, 41, 19, 3, 25, 10, 29, 22 } } } } }, 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 { "44", "1 -0.18", "13 0.57", "14 0.34", "15 -0.14", "16 0.51", "17 0.08", "18 0.08", "19 -0.15", "2 -0.08", "20 0.1", "21 0.18", "22 -0.15", "23 0.05", "24 0.33", "25 -0.15", "26 -0.15", "27 0.04", "28 0.23", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 -0.15", "35 0.28", "36 0.14", "4 -0.36", "47 0.37", "5 -0.57", "52 0.15", "53 0.4", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "7 -0.87", "8 -0.57", "9 0.3" } }, { 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 { 11, 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 9 10 11 12 hydrophobe", "5 2 8 24 27 28 rings", "6 15 17 18 19 21 22 rings", "6 20 23 25 26 29 30 rings", "6 27 28 31 32 33 34 rings" } } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }