PC-Compounds ::= { { id { id cid 56849549 }, 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 }, element { 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 23, 24, 29, 7, 8, 12, 24, 27, 29, 53, 54, 7, 8, 9, 10, 11, 30, 31, 32, 33, 34, 35, 36, 37, 38, 14, 15, 13, 39, 40, 18, 19, 16, 41, 17, 42, 20, 43, 20, 44, 21, 45, 22, 46, 47, 23, 48, 23, 49, 25, 26, 50, 28, 51, 28, 52, 29 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 6, bottom 11, below 30, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 22647, 10, -4 }, { 66565, 10, -4 }, { -37388, 10, -4 }, { 24417, 10, -4 }, { 47352, 10, -4 }, { -50104, 10, -4 }, { -36133, 10, -4 }, { -5213, 10, -3 }, { -51034, 10, -4 }, { -58955, 10, -4 }, { -23611, 10, -4 }, { -33356, 10, -4 }, { -18453, 10, -4 }, { -19632, 10, -4 }, { -16332, 10, -4 }, { -8372, 10, -4 }, { -5073, 10, -4 }, { -11127, 10, -4 }, { -11966, 10, -4 }, { -1092, 10, -4 }, { 2683, 10, -4 }, { 1843, 10, -4 }, { 9169, 10, -4 }, { 30674, 10, -4 }, { 44434, 10, -4 }, { 52277, 10, -4 }, { 32366, 10, -4 }, { 46205, 10, -4 }, { 54126, 10, -4 }, { -36254, 10, -4 }, { -56964, 10, -4 }, { -57426, 10, -4 }, { -47595, 10, -4 }, { -4504, 10, -3 }, { -61374, 10, -4 }, { -55782, 10, -4 }, { -69399, 10, -4 }, { -58742, 10, -4 }, { -36903, 10, -4 }, { -37947, 10, -4 }, { -25253, 10, -4 }, { -19323, 10, -4 }, { -5274, 10, -4 }, { 555, 10, -4 }, { -16038, 10, -4 }, { -17545, 10, -4 }, { 7666, 10, -4 }, { 8325, 10, -4 }, { 6824, 10, -4 }, { 49009, 10, -4 }, { 63087, 10, -4 }, { 26643, 10, -4 }, { 37297, 10, -4 }, { 52645, 10, -4 } }, y { { -27569, 10, -4 }, { 1799, 10, -3 }, { -749, 10, -3 }, { -4321, 10, -4 }, { 3047, 10, -3 }, { 8673, 10, -4 }, { 4249, 10, -4 }, { -6151, 10, -4 }, { 18254, 10, -4 }, { 13465, 10, -4 }, { 12981, 10, -4 }, { -19949, 10, -4 }, { -22001, 10, -4 }, { 22585, 10, -4 }, { 11231, 10, -4 }, { 3044, 10, -3 }, { 19084, 10, -4 }, { -23413, 10, -4 }, { -22466, 10, -4 }, { 28689, 10, -4 }, { -25289, 10, -4 }, { -24342, 10, -4 }, { -25754, 10, -4 }, { -16286, 10, -4 }, { -17821, 10, -4 }, { -6342, 10, -4 }, { 6613, 10, -4 }, { 6149, 10, -4 }, { 18321, 10, -4 }, { 1387, 10, -4 }, { -12067, 10, -4 }, { -8175, 10, -4 }, { 2828, 10, -3 }, { 14939, 10, -4 }, { 19155, 10, -4 }, { 23323, 10, -4 }, { 14275, 10, -4 }, { 6664, 10, -4 }, { -20696, 10, -4 }, { -28407, 10, -4 }, { 24027, 10, -4 }, { 4168, 10, -4 }, { 37922, 10, -4 }, { 17777, 10, -4 }, { -23048, 10, -4 }, { -21489, 10, -4 }, { 34815, 10, -4 }, { -26381, 10, -4 }, { -24718, 10, -4 }, { -27639, 10, -4 }, { -7363, 10, -4 }, { 15774, 10, -4 }, { 31594, 10, -4 }, { 3913, 10, -3 } }, z { { 285, 10, -4 }, { -121, 10, -4 }, { 448, 10, -3 }, { -549, 10, -4 }, { -1104, 10, -4 }, { 69, 10, -4 }, { -4504, 10, -4 }, { 3507, 10, -4 }, { 11776, 10, -4 }, { -11238, 10, -4 }, { -1765, 10, -4 }, { -1958, 10, -4 }, { -1362, 10, -4 }, { -11064, 10, -4 }, { 10003, 10, -4 }, { -8595, 10, -4 }, { 12473, 10, -4 }, { -13149, 10, -4 }, { 10978, 10, -4 }, { 3173, 10, -4 }, { -12595, 10, -4 }, { 11532, 10, -4 }, { -254, 10, -4 }, { 13, 10, -3 }, { 664, 10, -4 }, { 491, 10, -4 }, { -698, 10, -4 }, { -202, 10, -4 }, { -4, 10, -2 }, { -15172, 10, -4 }, { -4391, 10, -4 }, { 1288, 10, -3 }, { 9005, 10, -4 }, { 20326, 10, -4 }, { 15297, 10, -4 }, { -14821, 10, -4 }, { -8021, 10, -4 }, { -1983, 10, -3 }, { -12332, 10, -4 }, { 3346, 10, -4 }, { -20251, 10, -4 }, { 17672, 10, -4 }, { -15833, 10, -4 }, { 2167, 10, -3 }, { -22836, 10, -4 }, { 20254, 10, -4 }, { 5104, 10, -4 }, { -21818, 10, -4 }, { 21182, 10, -4 }, { 1202, 10, -4 }, { 905, 10, -4 }, { -1286, 10, -4 }, { -1405, 10, -4 }, { -1326, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0363748D00000001" }, { 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 { 1001773, 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 { 40597, 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 { "10006869 2 18263631879745591951", "10675989 125 17324912669956435613", "10864689 126 18343866628371324960", "11014199 57 17404577170455138990", "11112241 14 16914510410743354977", "11135609 187 18412257325070679017", "11513181 2 18131356318967184326", "11578080 2 17130402779444108314", "12107698 1 18125438609931838766", "12838862 33 18339342141536934373", "13402501 40 18410856576993888088", "1361 2 18408324380225004976", "13617811 41 18337939148169350153", "14114211 80 18131360708470985543", "14394314 77 18411423920784080697", "14765038 42 18272106988466230425", "14787075 74 18411695461690553783", "14790565 3 17980205189035404361", "14840074 17 18334021587595486693", "14932702 115 17910408499946799808", "15484559 13 15744149054541038869", "15840311 113 17554066346835942537", "16067689 134 17912381830934379913", "17492 54 18339343228764664127", "20101258 96 17690847078440732554", "20642791 178 18115601481519721437", "21033648 29 16877937196892487527", "21315764 268 18261950726762206054", "21585483 110 18410847755542947709", "21623110 236 18341619178952581905", "23227448 37 18410573998295374759", "23559900 14 18413103992068275800", "2838139 119 18410569548561446231", "338550 245 18190463942578867940", "350125 39 18410575064069346950", "3680242 22 18336263440575754906", "392239 28 18336830771364253579", "469060 322 17167855409044034166", "5171179 24 17412174735631220752", "6036956 94 18335990830338709757", "7288768 16 17895472639310397578" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57012, 10, -2 }, { 1295, 10, -2 }, { 42, 10, -1 }, { 11, 10, -1 }, { 746, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { 675, 10, -2 }, { -26, 10, -2 }, { 14, 10, -1 }, { -3, 10, -1 }, { -87, 10, -2 }, { -4, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1240594, 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 { 3115, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 128, 148, 50, 9, 119, 46, 91, 45, 76, 84, 108, 164, 41, 66, 161, 10, 150, 81, 190, 140, 155, 187, 112, 43, 19, 120, 72, 37, 75, 17, 105, 93, 189, 139, 92, 31, 3, 74, 58, 59, 5, 182, 80, 28, 135, 113, 136, 110, 129, 15, 70, 12, 49, 121, 154, 44, 177, 188, 178, 32, 117, 4, 180, 172, 133, 30, 26, 98, 6, 14, 171, 122, 116, 60, 11, 127, 134, 16, 191, 147, 173, 107, 144, 183, 83, 163, 111, 47, 151, 61, 102, 104, 132, 97, 106, 53, 68, 166, 159, 184, 165, 89, 18, 170, 54, 185, 52, 124, 94, 162, 39, 176, 169, 40, 7, 137, 131, 167, 88, 192, 56, 55, 118, 156, 24, 123, 86, 2, 33, 25, 149, 141, 57, 22, 90, 79, 152, 23, 96, 27, 158, 65, 125, 34, 67, 114, 142, 157, 181, 63, 99, 87, 126, 168, 115, 20, 48, 103, 82, 13, 69, 36, 146, 160, 145, 143, 138, 179, 174, 73, 8, 95, 42, 186, 71, 64, 109, 21, 38, 153, 78, 29, 130, 85, 35, 62, 175, 51, 100, 77, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype 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acceptor", "1 3 cation", "1 5 donor", "3 6 9 10 hydrophobe", "4 3 6 7 8 rings", "6 11 14 15 16 17 20 rings", "6 13 18 19 21 22 23 rings", "6 4 24 25 26 27 28 rings" } } }, count { heavy-atom 29, 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 2 } } }