@MOLECULE 178380 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 6.3008 0.8590 -4.7341 O.2 1 noname -0.2883 2 C1 6.0100 2.0342 -4.4230 C.2 1 noname 0.0383 3 N1 6.6256 3.2121 -5.0241 N.3 1 noname -0.0608 4 C2 5.0018 2.3929 -3.4023 C.2 1 noname 0.0420 5 C3 5.9351 3.6503 -6.2425 C.3 1 noname 0.0353 6 C4 7.7601 3.8589 -4.4926 C.3 1 noname 0.0034 7 C5 3.8577 3.0946 -3.9121 C.2 1 noname 0.1075 8 C6 5.0825 2.0944 -1.9857 C.2 1 noname 0.0738 9 C7 4.5402 4.2595 -5.9766 C.3 1 noname 0.0843 10 C8 7.3150 4.9435 -3.5096 C.3 1 noname -0.0519 11 O2 3.6265 3.3945 -5.2658 O.3 1 noname -0.2253 12 N2 2.8483 3.3971 -3.0438 N.2 1 noname -0.2069 13 N3 4.0049 2.4743 -1.2548 N.2 1 noname -0.2357 14 C9 6.1423 1.3875 -1.2527 C.2 1 noname -0.0294 15 C10 3.9094 4.6877 -7.3032 C.3 1 noname -0.0342 16 C11 4.7760 5.4626 -5.0613 C.3 1 noname -0.0342 17 C12 2.8796 3.0925 -1.7091 C.2 1 noname 0.1040 18 C13 6.0356 1.0437 0.1645 C.2 1 noname -0.0266 19 C14 7.2867 0.9798 -1.9901 C.2 1 noname -0.0300 20 N4 1.8445 3.3587 -0.8301 N.3 1 noname -0.0527 21 C15 7.0883 0.3253 0.8047 C.2 1 noname -0.0227 22 C16 8.3236 0.2714 -1.3622 C.2 1 noname -0.0270 23 C17 1.1027 4.6037 -0.9976 C.3 1 noname 0.0325 24 C18 1.5657 2.4094 0.2643 C.3 1 noname 0.0325 25 C19 8.2429 -0.0198 0.0401 C.2 1 noname -0.0138 26 C20 6.9869 -0.0492 2.2122 C.3 1 noname 0.0065 27 C21 0.3887 5.0568 0.3327 C.3 1 noname 0.0713 28 C22 0.8008 3.0869 1.4656 C.3 1 noname 0.0713 29 N5 9.3572 -0.5826 0.6314 N.3 1 noname -0.1243 30 O3 1.1015 4.5038 1.4688 O.3 1 noname -0.3721 31 C23 -1.0011 4.4142 0.4976 C.3 1 noname -0.0229 32 C24 -0.7265 3.1024 1.2650 C.3 1 noname -0.0229 33 C25 10.6829 -0.0794 0.3625 C.2 1 noname 0.1272 34 O4 10.8470 1.0353 -0.1789 O.2 1 noname -0.2529 35 N6 11.7986 -0.8830 0.7288 N.3 1 noname -0.0875 36 C26 12.9361 -1.1206 -0.0153 C.2 1 noname 0.1027 37 N7 14.0400 -1.6435 0.5358 N.2 1 noname -0.1239 38 C27 13.2082 -0.8211 -1.3504 C.2 1 noname 0.0775 39 O5 15.0034 -1.6366 -0.3468 O.3 1 noname -0.3086 40 C28 14.5494 -1.1401 -1.5167 C.2 1 noname 0.0970 41 H1 6.5575 4.4491 -6.6457 H 1 noname 0.0465 42 H2 5.7775 2.7386 -6.8188 H 1 noname 0.0465 43 H3 8.2940 3.0911 -3.9326 H 1 noname 0.0433 44 H4 8.2389 4.3460 -5.3421 H 1 noname 0.0433 45 H5 7.4600 4.5902 -2.4886 H 1 noname 0.0243 46 H6 7.9074 5.8444 -3.6698 H 1 noname 0.0243 47 H7 6.2607 5.1686 -3.6698 H 1 noname 0.0243 48 H8 3.6361 3.8028 -7.8779 H 1 noname 0.0260 49 H9 3.0177 5.2827 -7.1061 H 1 noname 0.0260 50 H10 4.6251 5.2827 -7.8705 H 1 noname 0.0260 51 H11 4.7138 5.1449 -4.0204 H 1 noname 0.0260 52 H12 5.7645 5.8787 -5.2556 H 1 noname 0.0260 53 H13 4.0178 6.2211 -5.2556 H 1 noname 0.0260 54 H14 5.1610 1.3264 0.7506 H 1 noname 0.0633 55 H15 7.3703 1.2135 -3.0514 H 1 noname 0.0630 56 H16 9.1801 -0.0482 -1.9559 H 1 noname 0.0639 57 H17 1.8620 5.3491 -1.2341 H 1 noname 0.0462 58 H18 0.3256 4.3678 -1.7245 H 1 noname 0.0462 59 H19 0.8960 1.6679 -0.1713 H 1 noname 0.0462 60 H20 2.5470 2.1086 0.6314 H 1 noname 0.0462 61 H21 6.9806 -1.1356 2.2996 H 1 noname 0.0280 62 H22 7.8398 0.3543 2.7579 H 1 noname 0.0280 63 H23 6.0645 0.3543 2.6300 H 1 noname 0.0280 64 H24 0.3643 6.1464 0.3520 H 1 noname 0.0616 65 H25 1.1050 2.5898 2.3867 H 1 noname 0.0616 66 H26 9.2031 -1.3594 1.2583 H 1 noname 0.1385 67 H27 -1.5938 5.0623 1.1432 H 1 noname 0.0294 68 H28 -1.3671 4.1516 -0.4949 H 1 noname 0.0294 69 H29 -0.9848 2.2709 0.6092 H 1 noname 0.0294 70 H30 -1.1907 3.1862 2.2476 H 1 noname 0.0294 71 H31 11.7810 -1.3417 1.6284 H 1 noname 0.1401 72 H32 12.5229 -0.4247 -2.0996 H 1 noname 0.0679 73 H33 15.1487 -1.0202 -2.4192 H 1 noname 0.0925 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 25 1 29 23 27 1 30 24 28 1 31 25 29 1 32 27 30 1 33 27 31 1 34 28 32 1 35 28 30 1 36 29 33 1 37 31 32 1 38 33 34 2 39 33 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 40 1 46 5 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 10 45 1 51 10 46 1 52 10 47 1 53 15 48 1 54 15 49 1 55 15 50 1 56 16 51 1 57 16 52 1 58 16 53 1 59 18 54 1 60 19 55 1 61 22 56 1 62 23 57 1 63 23 58 1 64 24 59 1 65 24 60 1 66 26 61 1 67 26 62 1 68 26 63 1 69 27 64 1 70 28 65 1 71 29 66 1 72 31 67 1 73 31 68 1 74 32 69 1 75 32 70 1 76 35 71 1 77 38 72 1 78 40 73 1 @SUBSTRUCTURE 1 noname 1