@MOLECULE 178465 86 92 1 SMALL USER_CHARGES @ATOM 1 O1 5.6368 1.7478 -3.4730 O.2 1 noname -0.2883 2 C1 5.7902 2.4661 -4.4844 C.2 1 noname 0.0383 3 N1 7.1010 2.7626 -5.0898 N.3 1 noname -0.0608 4 C2 4.6697 3.1201 -5.2152 C.2 1 noname 0.0420 5 C3 7.4289 1.7710 -6.1323 C.3 1 noname 0.0353 6 C4 7.9276 3.8445 -4.7233 C.3 1 noname 0.0034 7 C5 4.4504 2.6759 -6.5526 C.2 1 noname 0.1075 8 C6 3.7869 4.1175 -4.6582 C.2 1 noname 0.0738 9 C7 6.5729 1.9262 -7.4149 C.3 1 noname 0.0843 10 C8 7.5821 5.0636 -5.5808 C.3 1 noname -0.0519 11 O2 5.1700 1.6707 -7.1799 O.3 1 noname -0.2253 12 N2 3.4064 3.1812 -7.2569 N.2 1 noname -0.2069 13 N3 2.7886 4.5298 -5.4857 N.2 1 noname -0.2357 14 C9 3.7936 4.7110 -3.3214 C.2 1 noname -0.0273 15 C10 7.0915 0.9722 -8.4927 C.3 1 noname -0.0342 16 C11 6.6870 3.3901 -7.8451 C.3 1 noname -0.0342 17 C12 2.5420 4.1032 -6.7526 C.2 1 noname 0.1040 18 C13 2.7672 5.6394 -2.8824 C.2 1 noname -0.0200 19 C14 4.8253 4.3462 -2.3989 C.2 1 noname -0.0200 20 N4 1.4589 4.5941 -7.4479 N.3 1 noname -0.0527 21 C15 2.7875 6.1775 -1.5583 C.2 1 noname -0.0248 22 C16 4.8718 4.8531 -1.0860 C.2 1 noname -0.0248 23 C17 1.5915 4.8184 -8.8909 C.3 1 noname 0.0325 24 C18 0.2286 4.9092 -6.7018 C.3 1 noname 0.0325 25 C19 3.8573 5.7827 -0.6866 C.2 1 noname -0.0064 26 C20 0.5327 5.8530 -9.4271 C.3 1 noname 0.0713 27 C21 -0.6874 5.9328 -7.4657 C.3 1 noname 0.0713 28 N5 3.9115 6.3615 0.5491 N.3 1 noname -0.1235 29 O3 0.1412 6.7341 -8.3435 O.3 1 noname -0.3721 30 C22 -0.8100 5.1865 -9.7809 C.3 1 noname -0.0229 31 C23 -1.6266 5.2430 -8.4717 C.3 1 noname -0.0229 32 C24 5.0845 6.9758 1.0492 C.2 1 noname 0.1254 33 O4 5.8487 7.5765 0.2633 O.2 1 noname -0.2532 34 N6 5.4090 6.9187 2.4467 N.3 1 noname -0.1053 35 C25 6.6969 7.0609 2.9204 C.2 1 noname 0.0027 36 N7 6.8908 7.5318 4.2106 N.2 1 noname -0.2326 37 C26 7.8088 6.7240 2.0806 C.2 1 noname -0.0036 38 C27 8.1364 7.7303 4.7726 C.2 1 noname -0.0039 39 C28 9.0751 6.9406 2.6281 C.2 1 noname -0.0384 40 C29 9.2688 7.4256 3.9549 C.2 1 noname -0.0003 41 N8 10.5759 7.5835 4.4001 N.3 1 noname -0.1238 42 C30 11.0559 8.8860 4.8369 C.3 1 noname 0.0268 43 C31 11.5527 6.5135 4.2566 C.3 1 noname 0.0268 44 C32 12.5436 9.1888 4.4498 C.3 1 noname 0.0599 45 C33 12.6655 6.9751 3.2570 C.3 1 noname 0.0599 46 O5 13.0866 8.3668 3.3692 O.3 1 noname -0.3786 47 H1 8.4603 1.9857 -6.4122 H 1 noname 0.0465 48 H2 7.1724 0.8060 -5.6953 H 1 noname 0.0465 49 H3 7.6654 4.0707 -3.6897 H 1 noname 0.0433 50 H4 8.9412 3.5303 -4.9721 H 1 noname 0.0433 51 H5 7.3430 5.9073 -4.9333 H 1 noname 0.0243 52 H6 8.4348 5.3187 -6.2099 H 1 noname 0.0243 53 H7 6.7223 4.8334 -6.2099 H 1 noname 0.0243 54 H8 7.5604 0.1096 -8.0193 H 1 noname 0.0260 55 H9 6.2599 0.6386 -9.1134 H 1 noname 0.0260 56 H10 7.8237 1.4887 -9.1134 H 1 noname 0.0260 57 H11 6.7366 4.0258 -6.9611 H 1 noname 0.0260 58 H12 7.5902 3.5244 -8.4404 H 1 noname 0.0260 59 H13 5.8156 3.6628 -8.4404 H 1 noname 0.0260 60 H14 1.9666 5.9380 -3.5592 H 1 noname 0.0630 61 H15 5.6079 3.6538 -2.7091 H 1 noname 0.0630 62 H16 2.0121 6.8668 -1.2241 H 1 noname 0.0639 63 H17 5.6625 4.5380 -0.4051 H 1 noname 0.0639 64 H18 2.5783 5.2642 -9.0159 H 1 noname 0.0462 65 H19 1.3675 3.8539 -9.3464 H 1 noname 0.0462 66 H20 -0.3151 3.9662 -6.6449 H 1 noname 0.0462 67 H21 0.5704 5.3972 -5.7891 H 1 noname 0.0462 68 H22 0.9782 6.3939 -10.2620 H 1 noname 0.0616 69 H23 -1.2182 6.5340 -6.7276 H 1 noname 0.0616 70 H24 3.0679 6.3347 1.1037 H 1 noname 0.1385 71 H25 -1.3114 5.8170 -10.5152 H 1 noname 0.0294 72 H26 -0.6122 4.1387 -10.0067 H 1 noname 0.0294 73 H27 -1.7857 4.2197 -8.1316 H 1 noname 0.0294 74 H28 -2.4795 5.9013 -8.6369 H 1 noname 0.0294 75 H29 4.6879 6.7695 3.1380 H 1 noname 0.1400 76 H30 7.6966 6.3223 1.0736 H 1 noname 0.0656 77 H31 8.2201 8.1027 5.7936 H 1 noname 0.0857 78 H32 9.9394 6.7243 2.0002 H 1 noname 0.0641 79 H33 10.4322 9.5977 4.2959 H 1 noname 0.0458 80 H34 11.0105 8.8384 5.9249 H 1 noname 0.0458 81 H35 12.0077 6.3966 5.2402 H 1 noname 0.0458 82 H36 11.0135 5.6817 3.8032 H 1 noname 0.0458 83 H37 12.5666 10.2028 4.0506 H 1 noname 0.0579 84 H38 13.1545 8.9296 5.3145 H 1 noname 0.0579 85 H39 13.5637 6.4085 3.5025 H 1 noname 0.0579 86 H40 12.2367 6.9105 2.2570 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 40 1 46 40 41 1 47 41 42 1 48 41 43 1 49 42 44 1 50 43 45 1 51 44 46 1 52 45 46 1 53 5 47 1 54 5 48 1 55 6 49 1 56 6 50 1 57 10 51 1 58 10 52 1 59 10 53 1 60 15 54 1 61 15 55 1 62 15 56 1 63 16 57 1 64 16 58 1 65 16 59 1 66 18 60 1 67 19 61 1 68 21 62 1 69 22 63 1 70 23 64 1 71 23 65 1 72 24 66 1 73 24 67 1 74 26 68 1 75 27 69 1 76 28 70 1 77 30 71 1 78 30 72 1 79 31 73 1 80 31 74 1 81 34 75 1 82 37 76 1 83 38 77 1 84 39 78 1 85 42 79 1 86 42 80 1 87 43 81 1 88 43 82 1 89 44 83 1 90 44 84 1 91 45 85 1 92 45 86 1 @SUBSTRUCTURE 1 noname 1