@MOLECULE 178452 89 95 1 SMALL USER_CHARGES @ATOM 1 S1 5.7894 -1.1254 -18.8385 S 1 noname 0.0458 2 O1 5.5799 -2.2846 -19.9065 O.2 1 noname -0.1915 3 O2 6.7873 -0.0374 -19.4291 O.2 1 noname -0.1915 4 C1 6.4981 -1.8311 -17.3016 C.3 1 noname 0.0703 5 C2 4.1720 -0.3333 -18.4685 C.3 1 noname 0.0703 6 C3 5.4091 -2.3011 -16.2746 C.3 1 noname 0.0194 7 C4 3.6317 -0.7396 -17.0629 C.3 1 noname 0.0194 8 N1 4.0066 -2.0808 -16.6160 N.3 1 noname -0.1341 9 C5 3.0244 -3.0688 -16.3910 C.2 1 noname -0.0308 10 C6 2.1477 -3.4522 -17.4793 C.2 1 noname -0.0584 11 C7 2.8758 -3.7095 -15.1049 C.2 1 noname -0.0584 12 C8 1.1430 -4.4438 -17.3253 C.2 1 noname -0.0357 13 C9 1.8583 -4.7022 -14.9332 C.2 1 noname -0.0357 14 C10 1.0160 -5.0516 -16.0416 C.2 1 noname -0.0525 15 N2 0.0637 -6.0240 -16.0059 N.3 1 noname -0.1326 16 C11 -0.5456 -6.5546 -14.8340 C.2 1 noname 0.1213 17 O3 -0.4370 -6.0043 -13.7169 O.2 1 noname -0.2542 18 N3 -1.2944 -7.7668 -15.0236 N.3 1 noname -0.1114 19 C12 -1.3628 -8.6563 -14.0082 C.2 1 noname 0.0417 20 C13 -2.6668 -8.9340 -13.4639 C.2 1 noname 0.0542 21 C14 -0.1500 -9.1795 -13.4327 C.2 1 noname -0.0111 22 F1 -3.7468 -8.5546 -14.0821 F 1 noname -0.1579 23 C15 -2.7365 -9.6364 -12.2285 C.2 1 noname 0.0296 24 C16 -0.2356 -9.8840 -12.2055 C.2 1 noname -0.0241 25 C17 -1.5155 -10.0620 -11.5926 C.2 1 noname -0.0137 26 C18 -1.6014 -10.7279 -10.3222 C.2 1 noname 0.0740 27 N4 -2.5860 -11.6577 -10.2258 N.2 1 noname -0.2347 28 C19 -0.7606 -10.5394 -9.1813 C.2 1 noname 0.0430 29 C20 -2.8382 -12.4395 -9.1524 C.2 1 noname 0.1041 30 C21 0.3195 -9.5099 -9.1141 C.2 1 noname 0.0384 31 C22 -0.9641 -11.3886 -8.0599 C.2 1 noname 0.1077 32 N5 -1.9883 -12.2941 -8.0914 N.2 1 noname -0.2059 33 N6 -3.9017 -13.3139 -9.1833 N.3 1 noname -0.0527 34 O4 1.2244 -9.4230 -9.9721 O.2 1 noname -0.2883 35 N7 0.2316 -8.6020 -7.9504 N.3 1 noname -0.0608 36 O5 -0.1466 -11.4490 -6.9408 O.3 1 noname -0.2253 37 C23 -5.1462 -12.8814 -9.8525 C.3 1 noname 0.0325 38 C24 -3.7504 -14.6274 -8.5581 C.3 1 noname 0.0325 39 C25 0.7980 -9.1568 -6.6948 C.3 1 noname 0.0353 40 C26 -0.3422 -7.3163 -8.0266 C.3 1 noname 0.0034 41 C27 -0.0729 -10.2825 -6.0902 C.3 1 noname 0.0843 42 C28 -6.3754 -13.7950 -9.4989 C.3 1 noname 0.0713 43 C29 -5.1251 -15.3719 -8.3692 C.3 1 noname 0.0713 44 C30 -1.8381 -7.4063 -7.7184 C.3 1 noname -0.0519 45 C31 0.4871 -10.6823 -4.7236 C.3 1 noname -0.0342 46 C32 -1.4946 -9.7273 -5.9834 C.3 1 noname -0.0342 47 O6 -6.1658 -14.3793 -8.1903 O.3 1 noname -0.3721 48 C33 -6.4551 -15.0479 -10.3890 C.3 1 noname -0.0229 49 C34 -5.6025 -16.0967 -9.6434 C.3 1 noname -0.0229 50 H1 7.0175 -2.7573 -17.5475 H 1 noname 0.0476 51 H2 7.0191 -1.0412 -16.7604 H 1 noname 0.0476 52 H3 4.3140 0.7436 -18.3780 H 1 noname 0.0476 53 H4 3.4170 -0.7282 -19.1483 H 1 noname 0.0476 54 H5 5.4876 -3.3867 -16.2172 H 1 noname 0.0447 55 H6 5.5490 -1.6964 -15.3785 H 1 noname 0.0447 56 H7 4.1032 -0.0742 -16.3397 H 1 noname 0.0447 57 H8 2.5452 -0.7769 -17.1417 H 1 noname 0.0447 58 H9 2.2481 -2.9750 -18.4541 H 1 noname 0.0639 59 H10 3.5261 -3.4460 -14.2707 H 1 noname 0.0639 60 H11 0.4970 -4.7263 -18.1566 H 1 noname 0.0639 61 H12 1.7259 -5.1880 -13.9665 H 1 noname 0.0639 62 H13 -0.2100 -6.3762 -16.9120 H 1 noname 0.1385 63 H14 -1.7780 -7.9961 -15.8801 H 1 noname 0.1386 64 H15 0.8166 -9.0445 -13.9180 H 1 noname 0.0640 65 H16 -3.7068 -9.8446 -11.7778 H 1 noname 0.0660 66 H17 0.6668 -10.2819 -11.7413 H 1 noname 0.0630 67 H18 -5.3532 -11.8911 -9.4469 H 1 noname 0.0462 68 H19 -4.9492 -13.0039 -10.9175 H 1 noname 0.0462 69 H20 -3.1606 -15.2059 -9.2692 H 1 noname 0.0462 70 H21 -3.3537 -14.4169 -7.5649 H 1 noname 0.0462 71 H22 1.7455 -9.6119 -6.9833 H 1 noname 0.0465 72 H23 0.7841 -8.3310 -5.9836 H 1 noname 0.0465 73 H24 0.1341 -6.7403 -7.2332 H 1 noname 0.0433 74 H25 -0.2274 -7.0102 -9.0665 H 1 noname 0.0433 75 H26 -7.2762 -13.1828 -9.5418 H 1 noname 0.0616 76 H27 -5.0299 -16.0441 -7.5165 H 1 noname 0.0616 77 H28 -1.9867 -7.4153 -6.6386 H 1 noname 0.0243 78 H29 -2.3502 -6.5456 -8.1484 H 1 noname 0.0243 79 H30 -2.2432 -8.3223 -8.1484 H 1 noname 0.0243 80 H31 0.5182 -11.7692 -4.6476 H 1 noname 0.0260 81 H32 1.4945 -10.2812 -4.6123 H 1 noname 0.0260 82 H33 -0.1526 -10.2812 -3.9374 H 1 noname 0.0260 83 H34 -1.7654 -9.6216 -4.9329 H 1 noname 0.0260 84 H35 -1.5420 -8.7534 -6.4706 H 1 noname 0.0260 85 H36 -2.1894 -10.4115 -6.4706 H 1 noname 0.0260 86 H37 -7.4889 -15.3934 -10.3876 H 1 noname 0.0294 87 H38 -5.9580 -14.8200 -11.3319 H 1 noname 0.0294 88 H39 -4.7252 -16.3092 -10.2544 H 1 noname 0.0294 89 H40 -6.2632 -16.9079 -9.3376 H 1 noname 0.0294 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 1 33 28 31 2 34 29 32 2 35 29 33 1 36 30 34 2 37 30 35 1 38 31 36 1 39 31 32 1 40 33 37 1 41 33 38 1 42 35 39 1 43 35 40 1 44 36 41 1 45 37 42 1 46 38 43 1 47 39 41 1 48 40 44 1 49 41 45 1 50 41 46 1 51 42 47 1 52 42 48 1 53 43 49 1 54 43 47 1 55 48 49 1 56 4 50 1 57 4 51 1 58 5 52 1 59 5 53 1 60 6 54 1 61 6 55 1 62 7 56 1 63 7 57 1 64 10 58 1 65 11 59 1 66 12 60 1 67 13 61 1 68 15 62 1 69 18 63 1 70 21 64 1 71 23 65 1 72 24 66 1 73 37 67 1 74 37 68 1 75 38 69 1 76 38 70 1 77 39 71 1 78 39 72 1 79 40 73 1 80 40 74 1 81 42 75 1 82 43 76 1 83 44 77 1 84 44 78 1 85 44 79 1 86 45 80 1 87 45 81 1 88 45 82 1 89 46 83 1 90 46 84 1 91 46 85 1 92 48 86 1 93 48 87 1 94 49 88 1 95 49 89 1 @SUBSTRUCTURE 1 noname 1