@MOLECULE 178418 92 98 1 SMALL USER_CHARGES @ATOM 1 O1 5.6021 1.6711 -3.5430 O.2 1 noname -0.2883 2 C1 5.8357 2.4524 -4.4903 C.2 1 noname 0.0383 3 N1 7.1755 2.8789 -4.9001 N.3 1 noname -0.0608 4 C2 4.7860 3.0716 -5.3507 C.2 1 noname 0.0420 5 C3 7.7119 1.8386 -5.7944 C.3 1 noname 0.0353 6 C4 7.8305 4.0653 -4.5107 C.3 1 noname 0.0034 7 C5 4.7685 2.6751 -6.7110 C.2 1 noname 0.1075 8 C6 3.7730 3.9957 -4.8959 C.2 1 noname 0.0738 9 C7 7.0588 1.8903 -7.2023 C.3 1 noname 0.0843 10 C8 7.5017 5.1796 -5.5062 C.3 1 noname -0.0519 11 O2 5.6127 1.7261 -7.2636 O.3 1 noname -0.2253 12 N2 3.7846 3.1639 -7.5142 N.2 1 noname -0.2069 13 N3 2.8551 4.4020 -5.8180 N.2 1 noname -0.2357 14 C9 3.5717 4.5243 -3.5494 C.2 1 noname -0.0274 15 C10 7.7282 0.8594 -8.1133 C.3 1 noname -0.0342 16 C11 7.3207 3.3092 -7.7114 C.3 1 noname -0.0342 17 C12 2.8042 4.0149 -7.1075 C.2 1 noname 0.1040 18 C13 2.4673 5.3705 -3.1588 C.2 1 noname -0.0200 19 C14 4.5127 4.1356 -2.5592 C.2 1 noname -0.0200 20 N4 1.7931 4.4962 -7.9186 N.3 1 noname -0.0527 21 C15 2.3366 5.7896 -1.7972 C.2 1 noname -0.0248 22 C16 4.4362 4.4912 -1.2201 C.2 1 noname -0.0248 23 C17 2.1102 4.8301 -9.3125 C.3 1 noname 0.0325 24 C18 0.4579 4.7183 -7.3393 C.3 1 noname 0.0325 25 C19 3.3360 5.3488 -0.8564 C.2 1 noname -0.0064 26 C20 1.0895 5.8624 -9.9290 C.3 1 noname 0.0713 27 C21 -0.3817 5.7747 -8.1496 C.3 1 noname 0.0713 28 N5 3.1674 5.8465 0.4170 N.3 1 noname -0.1242 29 O3 0.5231 6.6591 -8.8589 O.3 1 noname -0.3721 30 C22 -0.1702 5.1795 -10.4977 C.3 1 noname -0.0229 31 C23 -1.1547 5.1233 -9.3094 C.3 1 noname -0.0229 32 C24 4.3403 6.1518 1.1408 C.2 1 noname 0.1200 33 O4 5.3986 6.2408 0.4815 O.2 1 noname -0.2544 34 N6 4.4397 6.3631 2.5071 N.3 1 noname -0.1264 35 C25 5.6542 6.5240 3.0860 C.2 1 noname -0.0206 36 C26 5.5024 6.9478 4.4328 C.2 1 noname -0.0318 37 C27 6.9406 6.3819 2.4330 C.2 1 noname -0.0318 38 C28 6.6603 7.2406 5.1852 C.2 1 noname -0.0450 39 C29 8.0955 6.7322 3.1583 C.2 1 noname -0.0450 40 C30 7.9222 7.1070 4.5313 C.2 1 noname -0.0472 41 C31 9.1235 7.1608 5.3602 C.3 1 noname 0.0234 42 N7 9.4620 5.8120 5.9028 N.3 1 noname -0.2990 43 C32 10.4821 5.9716 6.9866 C.3 1 noname -0.0014 44 C33 9.6951 4.7196 4.8814 C.3 1 noname -0.0014 45 C34 11.6299 4.9016 7.0419 C.3 1 noname -0.0403 46 C35 11.1784 4.5726 4.4439 C.3 1 noname -0.0403 47 C36 12.0965 4.3159 5.6684 C.3 1 noname -0.0509 48 H1 8.7667 2.0832 -5.9192 H 1 noname 0.0465 49 H2 7.4222 0.8914 -5.3393 H 1 noname 0.0465 50 H3 7.3963 4.3315 -3.5470 H 1 noname 0.0433 51 H4 8.8953 3.8451 -4.5866 H 1 noname 0.0433 52 H5 7.2345 6.0856 -4.9622 H 1 noname 0.0243 53 H6 8.3719 5.3754 -6.1328 H 1 noname 0.0243 54 H7 6.6647 4.8718 -6.1328 H 1 noname 0.0243 55 H8 8.2204 0.1014 -7.5040 H 1 noname 0.0260 56 H9 6.9741 0.3865 -8.7424 H 1 noname 0.0260 57 H10 8.4670 1.3559 -8.7424 H 1 noname 0.0260 58 H11 7.4450 3.9824 -6.8631 H 1 noname 0.0260 59 H12 8.2271 3.3164 -8.3168 H 1 noname 0.0260 60 H13 6.4767 3.6396 -8.3168 H 1 noname 0.0260 61 H14 1.7301 5.6937 -3.8938 H 1 noname 0.0630 62 H15 5.3605 3.5154 -2.8500 H 1 noname 0.0630 63 H16 1.5050 6.4225 -1.4874 H 1 noname 0.0639 64 H17 5.1799 4.1265 -0.5116 H 1 noname 0.0639 65 H18 3.0832 5.3191 -9.2676 H 1 noname 0.0462 66 H19 1.9960 3.8925 -9.8566 H 1 noname 0.0462 67 H20 -0.0506 3.7586 -7.4321 H 1 noname 0.0462 68 H21 0.6476 5.1414 -6.3528 H 1 noname 0.0462 69 H22 1.6198 6.4669 -10.6648 H 1 noname 0.0616 70 H23 -1.0210 6.3168 -7.4527 H 1 noname 0.0616 71 H24 2.2409 5.9793 0.7965 H 1 noname 0.1385 72 H25 -0.5955 5.8415 -11.2520 H 1 noname 0.0294 73 H26 0.0959 4.1553 -10.7590 H 1 noname 0.0294 74 H27 -1.3163 4.0754 -9.0563 H 1 noname 0.0294 75 H28 -2.0042 5.7639 -9.5462 H 1 noname 0.0294 76 H29 3.6153 6.4004 3.0893 H 1 noname 0.1385 77 H30 4.5140 7.0467 4.8815 H 1 noname 0.0639 78 H31 7.0381 6.0167 1.4107 H 1 noname 0.0639 79 H32 6.5833 7.5561 6.2257 H 1 noname 0.0626 80 H33 9.0750 6.7141 2.6806 H 1 noname 0.0626 81 H34 9.9371 7.4458 4.6933 H 1 noname 0.0481 82 H35 8.8725 7.7904 6.2138 H 1 noname 0.0481 83 H36 10.9646 6.9227 6.7615 H 1 noname 0.0430 84 H37 9.9130 5.8540 7.9088 H 1 noname 0.0430 85 H38 9.4318 3.7910 5.3878 H 1 noname 0.0430 86 H39 9.1438 5.0322 3.9946 H 1 noname 0.0430 87 H40 12.4978 5.4286 7.4383 H 1 noname 0.0279 88 H41 11.2106 4.0555 7.5864 H 1 noname 0.0279 89 H42 11.2308 3.6762 3.8259 H 1 noname 0.0279 90 H43 11.4761 5.5368 4.0319 H 1 noname 0.0279 91 H44 13.0271 4.8337 5.4362 H 1 noname 0.0267 92 H45 12.0932 3.2340 5.8010 H 1 noname 0.0267 @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 42 43 1 49 42 44 1 50 43 45 1 51 44 46 1 52 45 47 1 53 46 47 1 54 5 48 1 55 5 49 1 56 6 50 1 57 6 51 1 58 10 52 1 59 10 53 1 60 10 54 1 61 15 55 1 62 15 56 1 63 15 57 1 64 16 58 1 65 16 59 1 66 16 60 1 67 18 61 1 68 19 62 1 69 21 63 1 70 22 64 1 71 23 65 1 72 23 66 1 73 24 67 1 74 24 68 1 75 26 69 1 76 27 70 1 77 28 71 1 78 30 72 1 79 30 73 1 80 31 74 1 81 31 75 1 82 34 76 1 83 36 77 1 84 37 78 1 85 38 79 1 86 39 80 1 87 41 81 1 88 41 82 1 89 43 83 1 90 43 84 1 91 44 85 1 92 44 86 1 93 45 87 1 94 45 88 1 95 46 89 1 96 46 90 1 97 47 91 1 98 47 92 1 @SUBSTRUCTURE 1 noname 1