@MOLECULE 50378663 82 86 1 SMALL USER_CHARGES @ATOM 1 O1 0.6510 2.8433 -15.4594 O.2 1 noname -0.2544 2 C1 0.0981 3.3780 -14.4740 C.2 1 noname 0.1202 3 N1 0.8115 3.6547 -13.3740 N.3 1 noname -0.1234 4 N2 -1.2080 3.6743 -14.5177 N.3 1 noname -0.1232 5 C2 2.1176 3.3584 -13.3303 C.2 1 noname -0.0025 6 C3 -1.9214 3.3975 -15.6177 C.2 1 noname -0.0050 7 C4 2.5864 2.2387 -14.0901 C.2 1 noname -0.0216 8 C5 2.9736 4.1770 -12.5266 C.2 1 noname -0.0216 9 C6 -3.2762 3.7049 -15.6630 C.2 1 noname -0.0197 10 C7 -1.3066 2.8030 -16.7135 C.2 1 noname -0.0197 11 C8 3.9791 1.9293 -14.0417 C.2 1 noname -0.0110 12 C9 4.3606 3.8590 -12.4858 C.2 1 noname -0.0110 13 C10 -4.0163 3.4178 -16.8040 C.2 1 noname -0.0095 14 C11 -2.0467 2.5159 -17.8545 C.2 1 noname -0.0095 15 C12 4.8678 2.7434 -13.2417 C.2 1 noname -0.0178 16 C13 -3.4015 2.8233 -17.8998 C.2 1 noname -0.0108 17 C14 6.2574 2.4664 -13.1828 C.2 1 noname 0.0802 18 C15 -4.1415 2.5362 -19.0409 C.2 1 noname 0.0134 19 N3 7.1137 3.1987 -12.4293 N.2 1 noname -0.2427 20 N4 6.7832 1.4247 -13.8706 N.2 1 noname -0.2427 21 O2 -3.5887 2.0016 -20.0263 O.2 1 noname -0.2952 22 N5 -5.4476 2.8326 -19.0845 N.3 1 noname -0.0693 23 C16 8.4410 2.9292 -12.3405 C.2 1 noname 0.0970 24 C17 8.1022 1.0935 -13.8207 C.2 1 noname 0.0970 25 C18 -6.1983 2.5414 -20.2420 C.3 1 noname 0.0186 26 C19 -6.0712 3.4357 -17.9730 C.3 1 noname -0.0054 27 N6 8.9361 1.8742 -13.0596 N.2 1 noname -0.2297 28 N7 9.1853 3.7462 -11.5316 N.3 1 noname -0.0538 29 N8 8.4943 -0.0209 -14.5464 N.3 1 noname -0.0538 30 C20 -6.1562 3.7399 -21.1921 C.3 1 noname 0.0109 31 C21 10.3406 4.4422 -12.0600 C.3 1 noname 0.0296 32 C22 8.6783 4.0645 -10.2132 C.3 1 noname 0.0296 33 C23 9.5858 0.0286 -15.5059 C.3 1 noname 0.0296 34 C24 7.7038 -1.2388 -14.4608 C.3 1 noname 0.0296 35 N9 -6.9346 3.4379 -22.3923 N.3 1 noname -0.3080 36 C25 10.3122 5.9651 -11.6874 C.3 1 noname 0.0600 37 C26 8.2907 5.5784 -10.2037 C.3 1 noname 0.0600 38 C27 9.2471 -0.6732 -16.8712 C.3 1 noname 0.0600 39 C28 7.0555 -1.5525 -15.8455 C.3 1 noname 0.0600 40 C29 -6.8944 4.5831 -23.3002 C.3 1 noname -0.0136 41 C30 -6.3673 2.2671 -23.0593 C.3 1 noname -0.0136 42 O3 9.0170 6.4107 -11.1696 O.3 1 noname -0.3786 43 O4 7.8650 -1.1422 -17.0085 O.3 1 noname -0.3786 44 H1 0.3648 4.0867 -12.5778 H 1 noname 0.1385 45 H2 -1.6547 4.1063 -13.7215 H 1 noname 0.1385 46 H3 1.9017 1.6383 -14.6891 H 1 noname 0.0639 47 H4 2.5794 5.0208 -11.9602 H 1 noname 0.0639 48 H5 -3.7583 4.1711 -14.8037 H 1 noname 0.0639 49 H6 -0.2442 2.5620 -16.6779 H 1 noname 0.0639 50 H7 4.3599 1.0804 -14.6095 H 1 noname 0.0630 51 H8 5.0312 4.4669 -11.8786 H 1 noname 0.0630 52 H9 -5.0787 3.6589 -16.8396 H 1 noname 0.0631 53 H10 -1.5646 2.0497 -18.7138 H 1 noname 0.0631 54 H11 -5.6802 1.7102 -20.7204 H 1 noname 0.0449 55 H12 -7.2247 2.4175 -19.8966 H 1 noname 0.0449 56 H13 -6.4470 2.6621 -17.3033 H 1 noname 0.0399 57 H14 -5.3482 4.0555 -17.4428 H 1 noname 0.0399 58 H15 -6.9006 4.0555 -18.3137 H 1 noname 0.0399 59 H16 -6.6697 4.5667 -20.7014 H 1 noname 0.0443 60 H17 -5.1252 3.8594 -21.5251 H 1 noname 0.0443 61 H18 11.1947 3.9920 -11.5541 H 1 noname 0.0459 62 H19 10.2446 4.3629 -13.1428 H 1 noname 0.0459 63 H20 7.7686 3.4761 -10.0939 H 1 noname 0.0459 64 H21 9.5148 3.9196 -9.5295 H 1 noname 0.0459 65 H22 9.7204 1.0909 -15.7100 H 1 noname 0.0459 66 H23 10.3870 -0.5418 -15.0361 H 1 noname 0.0459 67 H24 8.4171 -2.0322 -14.2377 H 1 noname 0.0459 68 H25 6.9009 -1.0144 -13.7585 H 1 noname 0.0459 69 H26 11.0044 6.1074 -10.8576 H 1 noname 0.0580 70 H27 10.4471 6.5262 -12.6121 H 1 noname 0.0580 71 H28 7.2505 5.6393 -10.5236 H 1 noname 0.0580 72 H29 8.5860 5.9732 -9.2316 H 1 noname 0.0580 73 H30 9.3499 0.0826 -17.6498 H 1 noname 0.0580 74 H31 9.8428 -1.5850 -16.9148 H 1 noname 0.0580 75 H32 6.9925 -2.6378 -15.9245 H 1 noname 0.0580 76 H33 6.1513 -0.9476 -15.9137 H 1 noname 0.0580 77 H34 -6.8620 5.5055 -22.7203 H 1 noname 0.0394 78 H35 -6.0061 4.5176 -23.9285 H 1 noname 0.0394 79 H36 -7.7850 4.5801 -23.9285 H 1 noname 0.0394 80 H37 -6.0219 1.5542 -22.3105 H 1 noname 0.0394 81 H38 -7.1295 1.7990 -23.6823 H 1 noname 0.0394 82 H39 -5.5276 2.5752 -23.6823 H 1 noname 0.0394 @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 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 32 37 1 40 33 38 1 41 34 39 1 42 35 40 1 43 35 41 1 44 36 42 1 45 37 42 1 46 38 43 1 47 39 43 1 48 3 44 1 49 4 45 1 50 7 46 1 51 8 47 1 52 9 48 1 53 10 49 1 54 11 50 1 55 12 51 1 56 13 52 1 57 14 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 26 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 36 69 1 74 36 70 1 75 37 71 1 76 37 72 1 77 38 73 1 78 38 74 1 79 39 75 1 80 39 76 1 81 40 77 1 82 40 78 1 83 40 79 1 84 41 80 1 85 41 81 1 86 41 82 1 @SUBSTRUCTURE 1 noname 1