@MOLECULE 50314335 82 88 1 SMALL USER_CHARGES @ATOM 1 O1 2.0116 -1.3309 0.0164 O.2 1 noname -0.2814 2 C1 1.3919 -0.2746 -0.2341 C.2 1 noname 0.1034 3 C2 0.1868 0.2952 0.3187 C.2 1 noname 0.0282 4 C3 1.6364 0.7885 -1.1721 C.2 1 noname 0.0581 5 C4 -0.2051 1.4572 -0.3574 C.2 1 noname 0.0458 6 C5 -0.5761 -0.1887 1.3846 C.2 1 noname 0.0207 7 O2 0.6724 1.7221 -1.3311 O.3 1 noname -0.1846 8 C6 2.8022 0.8510 -1.8177 C.2 1 noname 0.0299 9 C7 -1.3678 2.2222 -0.0577 C.2 1 noname -0.0014 10 C8 -1.7543 0.5711 1.7292 C.2 1 noname -0.0134 11 C9 3.2813 1.8661 -2.6366 C.2 1 noname -0.0168 12 C10 -2.1454 1.7412 1.0203 C.2 1 noname -0.0026 13 N1 -2.6014 0.2867 2.7445 N.3 1 noname -0.1269 14 C11 4.4371 1.8680 -3.4156 C.2 1 noname -0.0337 15 C12 2.7451 3.1602 -2.7361 C.2 1 noname -0.0980 16 C13 -2.0834 -0.3590 3.8638 C.2 1 noname 0.1208 17 C14 5.4356 0.9001 -3.7983 C.2 1 noname -0.0062 18 C15 4.5648 3.1938 -3.8696 C.2 1 noname 0.0770 19 N2 3.5335 3.9484 -3.4787 N.3 1 noname -0.0242 20 O3 -0.8477 -0.5418 3.9079 O.2 1 noname -0.2543 21 N3 -2.8424 -0.8154 4.9371 N.3 1 noname -0.1180 22 N4 5.3735 -0.4493 -3.4785 N.3 1 noname -0.1279 23 C16 6.5344 1.3684 -4.5937 C.2 1 noname -0.0626 24 N5 5.6376 3.5865 -4.6101 N.2 1 noname -0.2869 25 C17 3.3176 5.3072 -3.7872 C.3 1 noname -0.0597 26 C18 -2.2047 -1.4519 5.9557 C.2 1 noname 0.0128 27 C19 4.1942 -1.2264 -3.8498 C.3 1 noname 0.0038 28 C20 6.5157 -1.1273 -2.8726 C.3 1 noname 0.0038 29 C21 6.6308 2.7245 -4.9826 C.2 1 noname -0.0081 30 C22 -3.0558 -1.8418 7.0213 C.2 1 noname 0.0221 31 C23 -0.7925 -1.7601 6.0628 C.2 1 noname -0.0159 32 C24 4.4463 -2.7274 -4.2074 C.3 1 noname -0.0288 33 C25 7.0473 -2.2152 -3.8548 C.3 1 noname -0.0288 34 N6 -2.4739 -2.4865 8.0851 N.2 1 noname -0.2473 35 C26 -0.2046 -2.4243 7.1633 C.2 1 noname -0.0194 36 C27 5.9321 -3.0721 -4.5515 C.3 1 noname 0.0353 37 C28 -1.1266 -2.7775 8.1833 C.2 1 noname -0.0041 38 C29 6.1279 -4.5534 -4.1766 C.2 1 noname 0.0443 39 O4 5.4967 -5.1578 -3.2829 O.2 1 noname -0.2941 40 N7 7.1427 -5.1354 -5.0064 N.3 1 noname -0.0671 41 C30 7.4713 -6.5615 -4.7797 C.3 1 noname 0.0479 42 C31 7.8012 -4.3799 -5.9982 C.3 1 noname -0.0053 43 C32 8.5212 -6.9195 -5.7435 C.2 1 noname 0.0099 44 N8 8.9997 -8.2228 -5.7234 N.2 1 noname -0.2455 45 C33 9.0348 -5.9615 -6.6715 C.2 1 noname -0.0178 46 C34 9.9882 -8.6632 -6.5890 C.2 1 noname -0.0007 47 C35 10.0459 -6.3776 -7.5708 C.2 1 noname -0.0391 48 C36 10.5241 -7.7227 -7.5335 C.2 1 noname -0.0263 49 H1 -0.2735 -1.0945 1.9100 H 1 noname 0.0648 50 H2 3.4327 -0.0238 -1.6587 H 1 noname 0.0658 51 H3 -1.6441 3.1165 -0.6162 H 1 noname 0.0651 52 H4 -3.0514 2.2754 1.3063 H 1 noname 0.0640 53 H5 -3.5751 0.5443 2.6703 H 1 noname 0.1385 54 H6 1.8178 3.5143 -2.2858 H 1 noname 0.0798 55 H7 -3.8434 -0.6864 4.9763 H 1 noname 0.1385 56 H8 7.3152 0.6769 -4.9103 H 1 noname 0.0655 57 H9 3.2267 5.8794 -2.8640 H 1 noname 0.0436 58 H10 4.1586 5.6859 -4.3681 H 1 noname 0.0436 59 H11 2.4007 5.4066 -4.3681 H 1 noname 0.0436 60 H12 3.5793 -1.2176 -2.9499 H 1 noname 0.0435 61 H13 3.8365 -0.7434 -4.7591 H 1 noname 0.0435 62 H14 7.2878 -0.3655 -2.7654 H 1 noname 0.0435 63 H15 6.1237 -1.6339 -1.9906 H 1 noname 0.0435 64 H16 7.4683 3.1042 -5.5678 H 1 noname 0.0840 65 H17 -4.1290 -1.6508 7.0227 H 1 noname 0.0856 66 H18 -0.1215 -1.4702 5.2542 H 1 noname 0.0640 67 H19 4.2156 -3.2888 -3.3020 H 1 noname 0.0287 68 H20 3.8818 -2.9114 -5.1215 H 1 noname 0.0287 69 H21 7.5436 -1.6673 -4.6558 H 1 noname 0.0287 70 H22 7.6148 -2.9123 -3.2384 H 1 noname 0.0287 71 H23 0.8615 -2.6440 7.2202 H 1 noname 0.0639 72 H24 6.0633 -2.8624 -5.6131 H 1 noname 0.0398 73 H25 -0.7854 -3.2942 9.0804 H 1 noname 0.0839 74 H26 7.9076 -6.6417 -3.7840 H 1 noname 0.0502 75 H27 6.5869 -7.1449 -5.0358 H 1 noname 0.0502 76 H28 8.4458 -3.6403 -5.5234 H 1 noname 0.0399 77 H29 8.4042 -5.0425 -6.6190 H 1 noname 0.0399 78 H30 7.0624 -3.8730 -6.6190 H 1 noname 0.0399 79 H31 8.6639 -4.9368 -6.6929 H 1 noname 0.0642 80 H32 10.3271 -9.6975 -6.5300 H 1 noname 0.0839 81 H33 10.4542 -5.6660 -8.2884 H 1 noname 0.0623 82 H34 11.3027 -8.0333 -8.2300 H 1 noname 0.0638 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 2 34 26 31 1 35 27 32 1 36 28 33 1 37 30 34 1 38 31 35 2 39 32 36 1 40 33 36 1 41 34 37 2 42 35 37 1 43 36 38 1 44 38 39 2 45 38 40 1 46 40 41 1 47 40 42 1 48 41 43 1 49 43 44 2 50 43 45 1 51 44 46 1 52 45 47 2 53 46 48 2 54 47 48 1 55 6 49 1 56 8 50 1 57 9 51 1 58 12 52 1 59 13 53 1 60 15 54 1 61 21 55 1 62 23 56 1 63 25 57 1 64 25 58 1 65 25 59 1 66 27 60 1 67 27 61 1 68 28 62 1 69 28 63 1 70 29 64 1 71 30 65 1 72 31 66 1 73 32 67 1 74 32 68 1 75 33 69 1 76 33 70 1 77 35 71 1 78 36 72 1 79 37 73 1 80 41 74 1 81 41 75 1 82 42 76 1 83 42 77 1 84 42 78 1 85 45 79 1 86 46 80 1 87 47 81 1 88 48 82 1 @SUBSTRUCTURE 1 noname 1