@MOLECULE 50314337 82 88 1 SMALL USER_CHARGES @ATOM 1 O1 2.0111 -1.3303 0.0157 O.2 1 noname -0.2814 2 C1 1.3914 -0.2740 -0.2347 C.2 1 noname 0.1034 3 C2 0.1863 0.2945 0.3184 C.2 1 noname 0.0282 4 C3 1.6372 0.7893 -1.1733 C.2 1 noname 0.0581 5 C4 -0.2045 1.4570 -0.3581 C.2 1 noname 0.0458 6 C5 -0.5774 -0.1889 1.3843 C.2 1 noname 0.0207 7 O2 0.6730 1.7230 -1.3322 O.3 1 noname -0.1846 8 C6 2.8025 0.8513 -1.8177 C.2 1 noname 0.0299 9 C7 -1.3671 2.2232 -0.0588 C.2 1 noname -0.0014 10 C8 -1.7550 0.5711 1.7285 C.2 1 noname -0.0134 11 C9 3.2821 1.8665 -2.6368 C.2 1 noname -0.0168 12 C10 -2.1453 1.7416 1.0188 C.2 1 noname -0.0026 13 N1 -2.6012 0.2862 2.7445 N.3 1 noname -0.1269 14 C11 4.4367 1.8682 -3.4155 C.2 1 noname -0.0337 15 C12 2.7454 3.1605 -2.7360 C.2 1 noname -0.0980 16 C13 -2.0842 -0.3584 3.8647 C.2 1 noname 0.1208 17 C14 5.4360 0.9003 -3.7987 C.2 1 noname -0.0062 18 C15 4.5649 3.1938 -3.8698 C.2 1 noname 0.0770 19 N2 3.5335 3.9484 -3.4788 N.3 1 noname -0.0242 20 O3 -0.8482 -0.5396 3.9092 O.2 1 noname -0.2543 21 N3 -2.8413 -0.8159 4.9382 N.3 1 noname -0.1180 22 N4 5.3735 -0.4487 -3.4783 N.3 1 noname -0.1279 23 C16 6.5344 1.3682 -4.5938 C.2 1 noname -0.0626 24 N5 5.6372 3.5865 -4.6105 N.2 1 noname -0.2869 25 C17 3.3176 5.3072 -3.7876 C.3 1 noname -0.0597 26 C18 -2.2038 -1.4523 5.9562 C.2 1 noname 0.0128 27 C19 4.1946 -1.2263 -3.8499 C.3 1 noname 0.0038 28 C20 6.5154 -1.1278 -2.8726 C.3 1 noname 0.0038 29 C21 6.6308 2.7244 -4.9830 C.2 1 noname -0.0081 30 C22 -3.0552 -1.8425 7.0224 C.2 1 noname 0.0221 31 C23 -0.7926 -1.7599 6.0624 C.2 1 noname -0.0159 32 C24 4.4468 -2.7274 -4.2082 C.3 1 noname -0.0288 33 C25 7.0467 -2.2160 -3.8542 C.3 1 noname -0.0288 34 N6 -2.4745 -2.4878 8.0877 N.2 1 noname -0.2473 35 C26 -0.2066 -2.4242 7.1637 C.2 1 noname -0.0194 36 C27 5.9320 -3.0726 -4.5497 C.3 1 noname 0.0353 37 C28 -1.1267 -2.7786 8.1855 C.2 1 noname -0.0041 38 C29 6.1246 -4.5537 -4.1738 C.2 1 noname 0.0439 39 O4 5.4936 -5.1607 -3.2817 O.2 1 noname -0.2942 40 N7 7.1427 -5.1291 -5.0087 N.3 1 noname -0.0682 41 C30 7.4690 -6.5610 -4.7774 C.3 1 noname 0.0321 42 C31 7.8007 -4.3720 -5.9996 C.3 1 noname -0.0054 43 C32 8.5172 -6.9474 -5.7280 C.2 1 noname -0.0136 44 C33 8.9944 -8.2927 -5.6896 C.2 1 noname 0.0058 45 C34 9.0667 -6.0183 -6.6822 C.2 1 noname -0.0327 46 N8 9.9825 -8.6302 -6.5963 N.2 1 noname -0.2518 47 C35 10.0818 -6.3876 -7.6046 C.2 1 noname -0.0244 48 C36 10.5160 -7.7322 -7.5211 C.2 1 noname -0.0025 49 H1 -0.2758 -1.0949 1.9100 H 1 noname 0.0648 50 H2 3.4321 -0.0240 -1.6574 H 1 noname 0.0658 51 H3 -1.6427 3.1180 -0.6169 H 1 noname 0.0651 52 H4 -3.0515 2.2758 1.3041 H 1 noname 0.0640 53 H5 -3.5751 0.5433 2.6702 H 1 noname 0.1385 54 H6 1.8182 3.5146 -2.2854 H 1 noname 0.0798 55 H7 -3.8423 -0.6875 4.9780 H 1 noname 0.1385 56 H8 7.3150 0.6763 -4.9100 H 1 noname 0.0655 57 H9 3.2266 5.8795 -2.8644 H 1 noname 0.0436 58 H10 4.1585 5.6859 -4.3685 H 1 noname 0.0436 59 H11 2.4006 5.4064 -4.3685 H 1 noname 0.0436 60 H12 3.5798 -1.2179 -2.9498 H 1 noname 0.0435 61 H13 3.8367 -0.7429 -4.7589 H 1 noname 0.0435 62 H14 7.2881 -0.3665 -2.7655 H 1 noname 0.0435 63 H15 6.1231 -1.6341 -1.9907 H 1 noname 0.0435 64 H16 7.4683 3.1041 -5.5682 H 1 noname 0.0840 65 H17 -4.1283 -1.6512 7.0231 H 1 noname 0.0856 66 H18 -0.1218 -1.4700 5.2536 H 1 noname 0.0640 67 H19 4.2144 -3.2896 -3.3037 H 1 noname 0.0287 68 H20 3.8840 -2.9107 -5.1235 H 1 noname 0.0287 69 H21 7.5428 -1.6686 -4.6557 H 1 noname 0.0287 70 H22 7.6143 -2.9129 -3.2376 H 1 noname 0.0287 71 H23 0.8596 -2.6437 7.2200 H 1 noname 0.0639 72 H24 6.0657 -2.8630 -5.6109 H 1 noname 0.0398 73 H25 -0.7842 -3.2952 9.0821 H 1 noname 0.0839 74 H26 7.9025 -6.6378 -3.7803 H 1 noname 0.0486 75 H27 6.5819 -7.1410 -5.0321 H 1 noname 0.0486 76 H28 8.4441 -3.6319 -5.5239 H 1 noname 0.0399 77 H29 8.4051 -5.0334 -6.6205 H 1 noname 0.0399 78 H30 7.0616 -3.8657 -6.6205 H 1 noname 0.0399 79 H31 8.6164 -9.0385 -4.9903 H 1 noname 0.0842 80 H32 8.6989 -4.9925 -6.7073 H 1 noname 0.0627 81 H33 10.4992 -5.6868 -8.3275 H 1 noname 0.0638 82 H34 11.2928 -8.0908 -8.1964 H 1 noname 0.0839 @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 44 79 1 86 45 80 1 87 47 81 1 88 48 82 1 @SUBSTRUCTURE 1 noname 1