@MOLECULE 174510 84 89 1 SMALL USER_CHARGES @ATOM 1 O1 5.5297 3.5873 -0.3001 O.3 1 noname -0.3783 2 C1 4.5061 3.8932 0.6887 C.3 1 noname 0.0625 3 C2 5.0396 3.0670 -1.5730 C.3 1 noname 0.0600 4 C3 3.6593 2.6212 1.0134 C.3 1 noname 0.0380 5 C4 3.9693 1.9454 -1.4148 C.3 1 noname 0.0299 6 N1 3.8840 1.5826 -0.0153 N.3 1 noname -0.0528 7 C5 3.9806 2.2970 2.4922 C.3 1 noname -0.0468 8 C6 4.0797 0.2536 0.2488 C.2 1 noname 0.0954 9 N2 5.1482 -0.4312 -0.2454 N.2 1 noname -0.2300 10 N3 3.2040 -0.3904 1.0535 N.2 1 noname -0.2366 11 C7 5.3601 -1.7243 0.0743 C.2 1 noname 0.0514 12 C8 3.3610 -1.6817 1.4321 C.2 1 noname 0.0567 13 N4 6.4361 -2.3853 -0.4308 N.2 1 noname -0.2041 14 C9 4.4871 -2.4036 0.9694 C.2 1 noname -0.0114 15 N5 2.3916 -2.1743 2.2653 N.3 1 noname -0.0852 16 C10 6.7506 -3.6933 -0.0951 C.2 1 noname 0.0301 17 C11 4.7881 -3.7292 1.3649 C.2 1 noname -0.0134 18 C12 2.5330 -2.2907 3.7266 C.3 1 noname 0.0365 19 C13 1.1539 -2.5207 1.5895 C.3 1 noname 0.0284 20 C14 7.8659 -4.3487 -0.6823 C.2 1 noname -0.0390 21 C15 5.9282 -4.3760 0.8493 C.2 1 noname -0.0099 22 C16 1.1938 -1.9497 4.4541 C.3 1 noname 0.0625 23 C17 3.6374 -1.4765 4.4411 C.3 1 noname -0.0469 24 C18 -0.0263 -1.7723 2.2769 C.3 1 noname 0.0599 25 C19 8.9721 -3.5167 -1.0208 C.2 1 noname -0.0144 26 C20 7.9630 -5.7602 -0.9509 C.2 1 noname -0.0223 27 O2 0.2810 -1.2085 3.5917 O.3 1 noname -0.3783 28 C21 10.1277 -4.1048 -1.6040 C.2 1 noname -0.0099 29 C22 9.1186 -6.3567 -1.5270 C.2 1 noname -0.0197 30 C23 10.2202 -5.5168 -1.8562 C.2 1 noname 0.0182 31 C24 11.1299 -3.1168 -1.8952 C.3 1 noname 0.0246 32 O3 11.3394 -6.0411 -2.3992 O.3 1 noname -0.2743 33 N6 11.1025 -2.7984 -3.3234 N.3 1 noname -0.2969 34 C25 12.2393 -6.4104 -1.3647 C.3 1 noname 0.0423 35 C26 12.3326 -2.0454 -3.6377 C.3 1 noname 0.0802 36 C27 12.5163 -1.1693 -2.6111 C.1 1 noname -0.0959 37 C28 12.1413 -1.2463 -4.9761 C.3 1 noname -0.0234 38 C29 13.6342 -2.9403 -3.5679 C.3 1 noname -0.0234 39 C30 12.6773 -0.4013 -1.7112 C.1 1 noname -0.1064 40 C31 13.3296 -1.2346 -6.0027 C.3 1 noname -0.0506 41 C32 14.0314 -3.5988 -4.9156 C.3 1 noname -0.0506 42 C33 14.1781 -2.5385 -6.0447 C.3 1 noname -0.0531 43 H1 5.0518 4.1689 1.5911 H 1 noname 0.0582 44 H2 3.8484 4.6167 0.2070 H 1 noname 0.0582 45 H3 4.5472 3.9162 -2.0469 H 1 noname 0.0580 46 H4 5.9135 2.6133 -2.0404 H 1 noname 0.0580 47 H5 2.5760 2.6918 0.9157 H 1 noname 0.0493 48 H6 2.9964 2.3651 -1.6706 H 1 noname 0.0459 49 H7 4.3310 1.0550 -1.9290 H 1 noname 0.0459 50 H8 4.0103 1.2161 2.6290 H 1 noname 0.0247 51 H9 4.9486 2.7234 2.7556 H 1 noname 0.0247 52 H10 3.2092 2.7234 3.1335 H 1 noname 0.0247 53 H11 4.1406 -4.2531 2.0680 H 1 noname 0.0632 54 H12 2.8420 -3.3359 3.7426 H 1 noname 0.0492 55 H13 1.2541 -2.1341 0.5754 H 1 noname 0.0459 56 H14 1.0178 -3.5896 1.7543 H 1 noname 0.0459 57 H15 6.1699 -5.3876 1.1756 H 1 noname 0.0645 58 H16 0.6845 -2.8908 4.6614 H 1 noname 0.0582 59 H17 1.4289 -1.2660 5.2699 H 1 noname 0.0582 60 H18 3.5148 -1.5669 5.5204 H 1 noname 0.0247 61 H19 4.6159 -1.8608 4.1531 H 1 noname 0.0247 62 H20 3.5597 -0.4281 4.1531 H 1 noname 0.0247 63 H21 -0.2526 -0.9046 1.6572 H 1 noname 0.0580 64 H22 -0.7979 -2.5161 2.4757 H 1 noname 0.0580 65 H23 8.9347 -2.4432 -0.8357 H 1 noname 0.0634 66 H24 7.1214 -6.4083 -0.7064 H 1 noname 0.0630 67 H25 9.1589 -7.4302 -1.7115 H 1 noname 0.0650 68 H26 10.8375 -2.2134 -1.3601 H 1 noname 0.0480 69 H27 12.0930 -3.5842 -1.6899 H 1 noname 0.0480 70 H28 10.3705 -3.0514 -3.9717 H 1 noname 0.1240 71 H29 12.2942 -7.4972 -1.3017 H 1 noname 0.0535 72 H30 13.2288 -6.0087 -1.5833 H 1 noname 0.0535 73 H31 11.8858 -6.0087 -0.4151 H 1 noname 0.0535 74 H32 11.3282 -1.7554 -5.4935 H 1 noname 0.0295 75 H33 12.0255 -0.2070 -4.6687 H 1 noname 0.0295 76 H34 14.4533 -2.2636 -3.3248 H 1 noname 0.0295 77 H35 13.3956 -3.7689 -2.9011 H 1 noname 0.0295 78 H36 12.8426 -0.9545 -0.7867 H 1 noname 0.1238 79 H37 12.8688 -1.1575 -6.9875 H 1 noname 0.0267 80 H38 14.0110 -0.4571 -5.6574 H 1 noname 0.0267 81 H39 15.0219 -4.0286 -4.7661 H 1 noname 0.0267 82 H40 13.1968 -4.2392 -5.2011 H 1 noname 0.0267 83 H41 13.8439 -3.0523 -6.9461 H 1 noname 0.0266 84 H42 15.2095 -2.1953 -5.9638 H 1 noname 0.0266 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 35 36 1 41 35 37 1 42 35 38 1 43 36 39 3 44 37 40 1 45 38 41 1 46 40 42 1 47 41 42 1 48 2 43 1 49 2 44 1 50 3 45 1 51 3 46 1 52 4 47 1 53 5 48 1 54 5 49 1 55 7 50 1 56 7 51 1 57 7 52 1 58 17 53 1 59 18 54 1 60 19 55 1 61 19 56 1 62 21 57 1 63 22 58 1 64 22 59 1 65 23 60 1 66 23 61 1 67 23 62 1 68 24 63 1 69 24 64 1 70 25 65 1 71 26 66 1 72 29 67 1 73 31 68 1 74 31 69 1 75 33 70 1 76 34 71 1 77 34 72 1 78 34 73 1 79 37 74 1 80 37 75 1 81 38 76 1 82 38 77 1 83 39 78 1 84 40 79 1 85 40 80 1 86 41 81 1 87 41 82 1 88 42 83 1 89 42 84 1 @SUBSTRUCTURE 1 noname 1