@MOLECULE 50327428 82 88 1 SMALL USER_CHARGES @ATOM 1 O1 5.3556 9.2685 1.2232 O.2 1 noname -0.2544 2 C1 4.4838 9.6650 2.0265 C.2 1 noname 0.1197 3 N1 4.5297 10.9917 2.5633 N.3 1 noname -0.1327 4 N2 3.4143 8.8038 2.4331 N.3 1 noname -0.1234 5 C2 5.2004 12.0794 2.0240 C.2 1 noname -0.0525 6 C3 3.0628 7.7114 1.6946 C.2 1 noname -0.0025 7 C4 5.3657 13.2384 2.8616 C.2 1 noname -0.0357 8 C5 5.7203 12.0979 0.6837 C.2 1 noname -0.0357 9 C6 3.0654 6.4277 2.3276 C.2 1 noname -0.0216 10 C7 2.7796 7.8940 0.2966 C.2 1 noname -0.0216 11 C8 6.0211 14.4054 2.3501 C.2 1 noname -0.0584 12 C9 6.3789 13.2577 0.1715 C.2 1 noname -0.0584 13 C10 2.8259 5.2823 1.5134 C.2 1 noname -0.0110 14 C11 2.5613 6.7586 -0.4988 C.2 1 noname -0.0110 15 C12 6.5221 14.4206 1.0093 C.2 1 noname -0.0308 16 C13 2.5837 5.4499 0.1064 C.2 1 noname -0.0178 17 N3 7.2150 15.5427 0.5431 N.3 1 noname -0.1341 18 C14 2.3091 4.3307 -0.7316 C.2 1 noname 0.0803 19 C15 6.8221 16.2393 -0.6576 C.3 1 noname 0.0159 20 C16 8.3554 16.0565 1.2706 C.3 1 noname 0.0159 21 N4 2.1168 4.4792 -2.0812 N.2 1 noname -0.2422 22 N5 2.1658 3.0696 -0.1997 N.2 1 noname -0.2420 23 C17 6.5998 17.7717 -0.3963 C.3 1 noname 0.0112 24 C18 8.2373 17.5920 1.5387 C.3 1 noname 0.0112 25 C19 1.8239 3.4354 -2.8929 C.2 1 noname 0.0971 26 C20 1.8736 2.0134 -0.9922 C.2 1 noname 0.0973 27 N6 6.9598 18.1746 0.9932 N.3 1 noname -0.3037 28 N7 1.7297 2.2270 -2.3147 N.2 1 noname -0.2290 29 N8 1.5574 3.5117 -4.2264 N.3 1 noname -0.0538 30 N9 1.5095 0.7540 -0.6132 N.3 1 noname -0.0496 31 C21 7.0136 19.6331 1.0792 C.3 1 noname -0.0132 32 C22 0.4838 4.3756 -4.6995 C.3 1 noname 0.0296 33 C23 2.1927 2.5444 -5.1094 C.3 1 noname 0.0296 34 C24 0.3303 0.5235 0.1656 C.3 1 noname 0.0412 35 C25 1.8775 -0.4378 -1.3348 C.3 1 noname 0.0412 36 C26 -0.4907 3.5709 -5.6285 C.3 1 noname 0.0600 37 C27 1.0768 1.6862 -5.7944 C.3 1 noname 0.0600 38 C28 0.6514 -0.5345 1.2881 C.3 1 noname 0.0628 39 C29 -0.5336 -0.0566 -0.9885 C.3 1 noname -0.0332 40 C30 2.3106 -1.5447 -0.3035 C.3 1 noname 0.0628 41 C31 0.4891 -0.6967 -1.9801 C.3 1 noname -0.0332 42 O2 -0.2714 2.1423 -5.4377 O.3 1 noname -0.3786 43 O3 1.2599 -1.7390 0.7044 O.3 1 noname -0.3780 44 H1 4.0316 11.1823 3.4210 H 1 noname 0.1385 45 H2 2.8853 8.9742 3.2765 H 1 noname 0.1385 46 H3 4.9936 13.2324 3.8861 H 1 noname 0.0639 47 H4 5.6136 11.2199 0.0467 H 1 noname 0.0639 48 H5 3.2444 6.3253 3.3979 H 1 noname 0.0639 49 H6 2.7309 8.8843 -0.1562 H 1 noname 0.0639 50 H7 6.1390 15.2848 2.9832 H 1 noname 0.0639 51 H8 6.7676 13.2553 -0.8469 H 1 noname 0.0639 52 H9 2.8279 4.2889 1.9621 H 1 noname 0.0630 53 H10 2.3780 6.8905 -1.5651 H 1 noname 0.0630 54 H11 7.6745 16.1361 -1.3290 H 1 noname 0.0448 55 H12 5.8598 15.8044 -0.9277 H 1 noname 0.0448 56 H13 8.3215 15.5496 2.2349 H 1 noname 0.0448 57 H14 9.2034 15.9024 0.6033 H 1 noname 0.0448 58 H15 7.2971 18.3099 -1.0383 H 1 noname 0.0443 59 H16 5.5289 17.9578 -0.4781 H 1 noname 0.0443 60 H17 8.1764 17.7197 2.6195 H 1 noname 0.0443 61 H18 9.0385 18.0727 0.9774 H 1 noname 0.0443 62 H19 7.0247 19.9351 2.1265 H 1 noname 0.0394 63 H20 7.9174 19.9929 0.5877 H 1 noname 0.0394 64 H21 6.1387 20.0585 0.5877 H 1 noname 0.0394 65 H22 -0.0684 4.6642 -3.8051 H 1 noname 0.0459 66 H23 0.9735 5.1366 -5.3070 H 1 noname 0.0459 67 H24 2.6916 3.1314 -5.8804 H 1 noname 0.0459 68 H25 2.7747 1.8899 -4.4606 H 1 noname 0.0459 69 H26 -0.0673 1.4031 0.6719 H 1 noname 0.0496 70 H27 2.7092 -0.3286 -2.0308 H 1 noname 0.0496 71 H28 -1.5101 3.7572 -5.2906 H 1 noname 0.0580 72 H29 -0.2141 3.7727 -6.6634 H 1 noname 0.0580 73 H30 1.1544 1.8498 -6.8693 H 1 noname 0.0580 74 H31 1.1488 0.6765 -5.3903 H 1 noname 0.0580 75 H32 1.4186 -0.1097 1.9355 H 1 noname 0.0583 76 H33 -0.2961 -0.8675 1.7117 H 1 noname 0.0583 77 H34 -1.1421 -0.8601 -0.5733 H 1 noname 0.0284 78 H35 -1.0105 0.7812 -1.4970 H 1 noname 0.0284 79 H36 2.3764 -2.4918 -0.8390 H 1 noname 0.0583 80 H37 3.1731 -1.1686 0.2466 H 1 noname 0.0583 81 H38 0.4473 -0.1345 -2.9130 H 1 noname 0.0284 82 H39 0.3214 -1.7737 -1.9849 H 1 noname 0.0284 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 29 32 1 36 29 33 1 37 30 34 1 38 30 35 1 39 32 36 1 40 33 37 1 41 34 38 1 42 34 39 1 43 35 40 1 44 35 41 1 45 36 42 1 46 37 42 1 47 38 43 1 48 39 41 1 49 40 43 1 50 3 44 1 51 4 45 1 52 7 46 1 53 8 47 1 54 9 48 1 55 10 49 1 56 11 50 1 57 12 51 1 58 13 52 1 59 14 53 1 60 19 54 1 61 19 55 1 62 20 56 1 63 20 57 1 64 23 58 1 65 23 59 1 66 24 60 1 67 24 61 1 68 31 62 1 69 31 63 1 70 31 64 1 71 32 65 1 72 32 66 1 73 33 67 1 74 33 68 1 75 34 69 1 76 35 70 1 77 36 71 1 78 36 72 1 79 37 73 1 80 37 74 1 81 38 75 1 82 38 76 1 83 39 77 1 84 39 78 1 85 40 79 1 86 40 80 1 87 41 81 1 88 41 82 1 @SUBSTRUCTURE 1 noname 1