@MOLECULE 178434 90 94 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1469 -1.9789 2.0087 O.2 1 noname -0.2883 2 C1 0.3218 -1.7690 0.8690 C.2 1 noname 0.0383 3 N1 0.3501 -2.7367 -0.2378 N.3 1 noname -0.0608 4 C2 0.9391 -0.5078 0.4108 C.2 1 noname 0.0422 5 C3 1.6018 -3.5252 -0.2444 C.3 1 noname 0.0353 6 C4 -0.6889 -2.8939 -1.1780 C.3 1 noname 0.0034 7 C5 2.3466 -0.5300 0.2126 C.2 1 noname 0.1076 8 C6 0.1799 0.6841 0.1379 C.2 1 noname 0.0738 9 C7 2.8744 -2.7101 -0.6094 C.3 1 noname 0.0843 10 C8 -0.4462 -1.9619 -2.3669 C.3 1 noname -0.0519 11 O2 3.1567 -1.6530 0.3374 O.3 1 noname -0.2253 12 N2 2.9806 0.6304 -0.1140 N.2 1 noname -0.2067 13 N3 0.9419 1.7406 -0.1983 N.2 1 noname -0.2354 14 C9 -1.2698 0.9566 0.1573 C.2 1 noname -0.0274 15 C10 4.0766 -3.6525 -0.6950 C.3 1 noname -0.0342 16 C11 2.5881 -2.0305 -1.9500 C.3 1 noname -0.0342 17 C12 2.2914 1.7863 -0.3003 C.2 1 noname 0.1041 18 C13 -1.8073 2.2789 -0.1042 C.2 1 noname -0.0200 19 C14 -2.2133 -0.0997 0.4333 C.2 1 noname -0.0200 20 N4 2.8567 2.9948 -0.5700 N.3 1 noname -0.0512 21 C15 -3.2149 2.5414 -0.0764 C.2 1 noname -0.0248 22 C16 -3.6169 0.1137 0.4747 C.2 1 noname -0.0248 23 C17 3.7742 3.1717 -1.6741 C.3 1 noname 0.0380 24 C18 2.3967 4.1529 0.1694 C.3 1 noname 0.0299 25 C19 -4.0837 1.4427 0.2192 C.2 1 noname -0.0064 26 C20 3.5315 4.5035 -2.4795 C.3 1 noname 0.0625 27 C21 3.6677 1.9757 -2.6223 C.3 1 noname -0.0468 28 C22 1.6663 5.1079 -0.8304 C.3 1 noname 0.0600 29 N5 -5.4037 1.6703 0.2587 N.3 1 noname -0.1242 30 O3 2.3128 5.2468 -2.1386 O.3 1 noname -0.3783 31 C23 -6.1858 0.9387 1.0641 C.2 1 noname 0.1202 32 O4 -5.6842 0.0440 1.7785 O.2 1 noname -0.2544 33 N6 -7.5058 1.1663 1.1037 N.3 1 noname -0.1233 34 C24 -8.2879 0.4347 1.9091 C.2 1 noname -0.0053 35 C25 -9.6571 0.6708 1.9501 C.2 1 noname -0.0198 36 C26 -7.7301 -0.5602 2.7034 C.2 1 noname -0.0198 37 C27 -10.4685 -0.0881 2.7855 C.2 1 noname -0.0098 38 C28 -8.5414 -1.3191 3.5388 C.2 1 noname -0.0098 39 C29 -9.9106 -1.0830 3.5799 C.2 1 noname -0.0110 40 C30 -10.7220 -1.8419 4.4153 C.2 1 noname 0.0109 41 O5 -10.2203 -2.7366 5.1296 O.2 1 noname -0.2963 42 N7 -12.0419 -1.6143 4.4549 N.3 1 noname -0.0761 43 C31 -12.8650 -2.3841 5.3023 C.3 1 noname 0.0314 44 C32 -14.3172 -1.9250 5.1575 C.3 1 noname 0.0722 45 O6 -15.1461 -2.7002 6.0109 O.3 1 noname -0.3890 46 C33 -14.4263 -0.4487 5.5441 C.3 1 noname -0.0351 47 C34 -14.7673 -2.1069 3.7066 C.3 1 noname -0.0351 48 H1 1.7270 -3.8548 0.7870 H 1 noname 0.0465 49 H2 1.4626 -4.2593 -1.0380 H 1 noname 0.0465 50 H3 -0.6063 -3.9222 -1.5301 H 1 noname 0.0433 51 H4 -1.5931 -2.5639 -0.6666 H 1 noname 0.0433 52 H5 -0.2633 -2.5555 -3.2626 H 1 noname 0.0243 53 H6 -1.3231 -1.3330 -2.5205 H 1 noname 0.0243 54 H7 0.4209 -1.3330 -2.1645 H 1 noname 0.0243 55 H8 4.4074 -3.9118 0.3107 H 1 noname 0.0260 56 H9 3.7904 -4.5590 -1.2284 H 1 noname 0.0260 57 H10 4.8886 -3.1582 -1.2284 H 1 noname 0.0260 58 H11 2.4247 -2.7899 -2.7147 H 1 noname 0.0260 59 H12 1.6974 -1.4088 -1.8593 H 1 noname 0.0260 60 H13 3.4381 -1.4088 -2.2311 H 1 noname 0.0260 61 H14 -1.1306 3.1032 -0.3292 H 1 noname 0.0630 62 H15 -1.8475 -1.1094 0.6199 H 1 noname 0.0630 63 H16 -3.6095 3.5384 -0.2725 H 1 noname 0.0639 64 H17 -4.3036 -0.7043 0.6923 H 1 noname 0.0639 65 H18 4.7438 3.2030 -1.1770 H 1 noname 0.0493 66 H19 1.6630 3.7771 0.8826 H 1 noname 0.0459 67 H20 3.2968 4.6536 0.5262 H 1 noname 0.0459 68 H21 4.3385 5.1852 -2.2108 H 1 noname 0.0582 69 H22 3.3827 4.2188 -3.5210 H 1 noname 0.0582 70 H23 3.5859 1.0572 -2.0410 H 1 noname 0.0247 71 H24 2.7842 2.0878 -3.2508 H 1 noname 0.0247 72 H25 4.5571 1.9299 -3.2508 H 1 noname 0.0247 73 H26 0.7013 4.6530 -1.0538 H 1 noname 0.0580 74 H27 1.7106 6.1087 -0.4006 H 1 noname 0.0580 75 H28 -5.8090 2.3933 -0.3184 H 1 noname 0.1385 76 H29 -7.9111 1.8893 0.5265 H 1 noname 0.1385 77 H30 -10.0946 1.4510 1.3272 H 1 noname 0.0639 78 H31 -6.6564 -0.7453 2.6712 H 1 noname 0.0639 79 H32 -11.5422 0.0970 2.8177 H 1 noname 0.0631 80 H33 -8.1040 -2.0993 4.1617 H 1 noname 0.0631 81 H34 -12.4066 -0.8824 3.8621 H 1 noname 0.1314 82 H35 -12.7921 -3.4046 4.9261 H 1 noname 0.0462 83 H36 -12.5344 -2.1515 6.3146 H 1 noname 0.0462 84 H37 -14.9356 -2.5034 6.9267 H 1 noname 0.2108 85 H38 -14.4331 -0.3570 6.6302 H 1 noname 0.0260 86 H39 -13.5743 0.0970 5.1387 H 1 noname 0.0260 87 H40 -15.3494 -0.0342 5.1387 H 1 noname 0.0260 88 H41 -14.8380 -3.1704 3.4787 H 1 noname 0.0260 89 H42 -15.7424 -1.6399 3.5674 H 1 noname 0.0260 90 H43 -14.0423 -1.6399 3.0400 H 1 noname 0.0260 @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 23 20 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 28 30 1 34 29 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 35 37 1 41 36 38 2 42 37 39 2 43 38 39 1 44 39 40 1 45 40 41 2 46 40 42 1 47 42 43 1 48 43 44 1 49 44 45 1 50 44 46 1 51 44 47 1 52 5 48 1 53 5 49 1 54 6 50 1 55 6 51 1 56 10 52 1 57 10 53 1 58 10 54 1 59 15 55 1 60 15 56 1 61 15 57 1 62 16 58 1 63 16 59 1 64 16 60 1 65 18 61 1 66 19 62 1 67 21 63 1 68 22 64 1 69 23 65 1 70 24 66 1 71 24 67 1 72 26 68 1 73 26 69 1 74 27 70 1 75 27 71 1 76 27 72 1 77 28 73 1 78 28 74 1 79 29 75 1 80 33 76 1 81 35 77 1 82 36 78 1 83 37 79 1 84 38 80 1 85 42 81 1 86 43 82 1 87 43 83 1 88 45 84 1 89 46 85 1 90 46 86 1 91 46 87 1 92 47 88 1 93 47 89 1 94 47 90 1 @SUBSTRUCTURE 1 noname 1