@MOLECULE 222599 83 86 1 SMALL USER_CHARGES @ATOM 1 O1 4.3194 -2.0791 2.8970 O.2 1 noname -0.2544 2 C1 5.0980 -1.1021 2.8542 C.2 1 noname 0.1202 3 N1 4.7620 -0.0075 2.1581 N.3 1 noname -0.1236 4 N2 6.2687 -1.1493 3.5045 N.3 1 noname -0.1233 5 C2 3.5913 0.0397 1.5078 C.2 1 noname -0.0045 6 C3 6.6047 -2.2439 4.2007 C.2 1 noname -0.0053 7 C4 3.5008 0.8274 0.3157 C.2 1 noname -0.0220 8 C5 2.4832 -0.7004 2.0352 C.2 1 noname -0.0220 9 C6 7.8191 -2.2929 4.8752 C.2 1 noname -0.0198 10 C7 5.7389 -3.3303 4.2483 C.2 1 noname -0.0198 11 C8 2.2583 0.8722 -0.3772 C.2 1 noname -0.0130 12 C9 1.2478 -0.6465 1.3322 C.2 1 noname -0.0130 13 C10 8.1677 -3.4283 5.5973 C.2 1 noname -0.0099 14 C11 6.0875 -4.4657 4.9704 C.2 1 noname -0.0099 15 C12 1.1278 0.1376 0.1164 C.2 1 noname -0.0182 16 C13 7.3019 -4.5147 5.6449 C.2 1 noname -0.0110 17 C14 -0.0865 0.2052 -0.6199 C.2 1 noname 0.0661 18 C15 7.6504 -5.6501 6.3671 C.2 1 noname 0.0106 19 N3 -1.1428 -0.5297 -0.1758 N.2 1 noname -0.2063 20 N4 -0.3211 0.9590 -1.7469 N.2 1 noname -0.2021 21 O2 6.8718 -6.6270 6.4099 O.2 1 noname -0.2964 22 N5 8.8211 -5.6973 7.0173 N.3 1 noname -0.0772 23 C16 -2.3628 -0.5021 -0.7760 C.2 1 noname 0.0833 24 C17 -1.5114 1.0172 -2.4234 C.2 1 noname 0.0903 25 C18 9.1747 -6.8491 7.7499 C.3 1 noname 0.0158 26 N6 -3.3218 -1.1618 -0.1011 N.3 1 noname -0.0791 27 C19 -2.6142 0.2738 -1.9479 C.2 1 noname 0.0826 28 C20 -1.6323 1.7999 -3.5657 C.2 1 noname 0.1305 29 C21 10.5489 -6.6441 8.3905 C.3 1 noname 0.0106 30 C22 -3.6514 -2.5400 -0.4036 C.3 1 noname 0.0282 31 C23 -3.7753 -0.5239 1.1129 C.3 1 noname 0.0282 32 O3 -3.8187 0.2953 -2.5573 O.3 1 noname -0.2492 33 O4 -0.6383 1.9938 -4.2985 O.2 1 noname -0.2433 34 O5 -2.8231 2.3506 -3.8838 O.3 1 noname -0.1973 35 N7 10.9156 -7.8383 9.1500 N.3 1 noname -0.3080 36 C24 -3.9066 -3.4269 0.8870 C.3 1 noname 0.0599 37 C25 -3.3433 -1.3854 2.3367 C.3 1 noname 0.0599 38 C26 -3.8726 -0.7326 -3.5356 C.3 1 noname 0.0508 39 C27 -2.9465 3.1502 -5.0508 C.3 1 noname 0.0540 40 C28 12.2287 -7.6424 9.7621 C.3 1 noname -0.0136 41 C29 10.9634 -8.9912 8.2523 C.3 1 noname -0.0136 42 O6 -3.4654 -2.8443 2.1695 O.3 1 noname -0.3786 43 C30 -5.2376 -0.7082 -4.2262 C.3 1 noname -0.0410 44 C31 -4.3877 3.6479 -5.1779 C.3 1 noname -0.0409 45 H1 5.3911 0.7818 2.1235 H 1 noname 0.1385 46 H2 6.8978 -0.3600 3.4699 H 1 noname 0.1385 47 H3 4.3616 1.3824 -0.0573 H 1 noname 0.0639 48 H4 2.5777 -1.2891 2.9477 H 1 noname 0.0639 49 H5 8.4980 -1.4410 4.8379 H 1 noname 0.0639 50 H6 4.7866 -3.2918 3.7193 H 1 noname 0.0639 51 H7 2.1726 1.4687 -1.2854 H 1 noname 0.0630 52 H8 0.3966 -1.2037 1.7235 H 1 noname 0.0630 53 H9 9.1199 -3.4667 6.1263 H 1 noname 0.0631 54 H10 5.4085 -5.3176 5.0077 H 1 noname 0.0631 55 H11 9.4207 -4.8868 6.9570 H 1 noname 0.1313 56 H12 8.4354 -6.9218 8.5475 H 1 noname 0.0446 57 H13 9.2596 -7.6460 7.0111 H 1 noname 0.0446 58 H14 11.2788 -6.5650 7.5847 H 1 noname 0.0443 59 H15 10.4546 -5.8408 9.1212 H 1 noname 0.0443 60 H16 -4.5920 -2.4754 -0.9505 H 1 noname 0.0459 61 H17 -2.7592 -2.9254 -0.8973 H 1 noname 0.0459 62 H18 -3.2408 0.4249 1.1609 H 1 noname 0.0459 63 H19 -4.8639 -0.5341 1.0586 H 1 noname 0.0459 64 H20 -4.9871 -3.5173 0.9985 H 1 noname 0.0580 65 H21 -3.2929 -4.3214 0.7809 H 1 noname 0.0580 66 H22 -2.2746 -1.2187 2.4711 H 1 noname 0.0580 67 H23 -4.0376 -1.1482 3.1429 H 1 noname 0.0580 68 H24 -3.1155 -0.4706 -4.2747 H 1 noname 0.0569 69 H25 -3.7918 -1.6670 -2.9803 H 1 noname 0.0569 70 H26 -2.3046 4.0145 -4.8803 H 1 noname 0.0570 71 H27 -2.7462 2.4788 -5.8858 H 1 noname 0.0570 72 H28 12.1295 -7.6572 10.8475 H 1 noname 0.0394 73 H29 12.8991 -8.4423 9.4476 H 1 noname 0.0394 74 H30 12.6366 -6.6818 9.4476 H 1 noname 0.0394 75 H31 11.0015 -9.9082 8.8402 H 1 noname 0.0394 76 H32 10.0730 -8.9994 7.6236 H 1 noname 0.0394 77 H33 11.8514 -8.9256 7.6236 H 1 noname 0.0394 78 H34 -6.0256 -0.6941 -3.4733 H 1 noname 0.0254 79 H35 -5.3140 0.1833 -4.8488 H 1 noname 0.0254 80 H36 -5.3458 -1.5964 -4.8488 H 1 noname 0.0254 81 H37 -4.8106 3.7939 -4.1840 H 1 noname 0.0254 82 H38 -4.3991 4.5934 -5.7202 H 1 noname 0.0254 83 H39 -4.9801 2.9109 -5.7202 H 1 noname 0.0254 @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 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 2 36 28 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 32 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 44 1 48 3 45 1 49 4 46 1 50 7 47 1 51 8 48 1 52 9 49 1 53 10 50 1 54 11 51 1 55 12 52 1 56 13 53 1 57 14 54 1 58 22 55 1 59 25 56 1 60 25 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 36 64 1 68 36 65 1 69 37 66 1 70 37 67 1 71 38 68 1 72 38 69 1 73 39 70 1 74 39 71 1 75 40 72 1 76 40 73 1 77 40 74 1 78 41 75 1 79 41 76 1 80 41 77 1 81 43 78 1 82 43 79 1 83 43 80 1 84 44 81 1 85 44 82 1 86 44 83 1 @SUBSTRUCTURE 1 noname 1