@MOLECULE 50346973 81 88 1 SMALL USER_CHARGES @ATOM 1 O1 0.1217 2.3735 7.5627 O.2 1 noname -0.2762 2 C1 0.6866 3.4129 7.1588 C.2 1 noname 0.1014 3 N1 2.0680 3.3878 6.9584 N.3 1 noname -0.1147 4 C2 -0.0944 4.5545 6.9262 C.2 1 noname 0.0510 5 C3 2.7643 4.5965 6.7215 C.2 1 noname 0.0143 6 C4 2.5593 2.0797 6.9305 C.2 1 noname -0.0169 7 C5 0.5636 5.7122 6.4780 C.2 1 noname 0.0024 8 C6 4.1753 4.8653 6.8575 C.2 1 noname 0.0164 9 C7 1.9711 5.7539 6.3621 C.2 1 noname 0.0114 10 C8 2.2073 1.2389 5.8039 C.2 1 noname -0.0310 11 C9 3.2943 1.5449 8.0440 C.2 1 noname -0.0345 12 C10 4.7053 6.1521 6.4736 C.2 1 noname 0.0382 13 C11 5.0678 3.9862 7.4972 C.2 1 noname -0.0135 14 C12 2.5230 6.9713 5.9386 C.2 1 noname 0.0094 15 C13 2.5300 -0.1337 5.8357 C.2 1 noname -0.0345 16 C14 3.6456 0.1767 8.0449 C.2 1 noname -0.0389 17 N2 3.8712 7.1111 5.9907 N.2 1 noname -0.2437 18 C15 6.0721 6.5304 6.6376 C.2 1 noname -0.0085 19 C16 6.4190 4.3369 7.8142 C.2 1 noname -0.0334 20 C17 3.2352 -0.6825 6.9623 C.2 1 noname -0.0425 21 C18 2.1476 -0.9985 4.7233 C.3 1 noname 0.0030 22 C19 6.8985 5.5991 7.3210 C.2 1 noname -0.0303 23 C20 7.1998 3.4593 8.6816 C.2 1 noname -0.0382 24 C21 3.5128 -2.0972 7.0099 C.2 1 noname -0.0244 25 C22 8.6321 3.3750 8.6310 C.2 1 noname 0.0031 26 C23 6.5506 2.6641 9.6907 C.2 1 noname -0.0222 27 C24 4.7308 -2.5574 7.6360 C.2 1 noname -0.0335 28 C25 2.5748 -3.0513 6.4497 C.2 1 noname -0.0335 29 N3 9.3334 2.5601 9.4872 N.2 1 noname -0.2529 30 C26 7.2881 1.8592 10.5716 C.2 1 noname -0.0067 31 C27 5.0087 -3.9280 7.7188 C.2 1 noname -0.0139 32 C28 2.8482 -4.4296 6.4872 C.2 1 noname -0.0139 33 C29 8.6723 1.8183 10.4271 C.2 1 noname 0.0558 34 C30 6.9089 1.0777 11.6477 C.2 1 noname -0.0327 35 C31 4.0562 -4.7982 7.1158 C.2 1 noname -0.0115 36 N4 9.1520 0.9925 11.3689 N.3 1 noname -0.0431 37 C32 8.1132 0.5493 12.1150 C.2 1 noname -0.1139 38 C33 4.2510 -6.1970 7.0430 C.2 1 noname 0.0117 39 O2 3.3149 -7.0207 6.9547 O.2 1 noname -0.2962 40 N5 5.6792 -6.5838 7.0824 N.3 1 noname -0.0757 41 C34 5.8110 -8.0166 7.2053 C.3 1 noname 0.0168 42 C35 7.3170 -8.2886 6.9091 C.3 1 noname -0.0244 43 C36 5.1367 -8.5269 8.5335 C.3 1 noname -0.0244 44 C37 7.7522 -9.4836 7.8129 C.3 1 noname -0.0006 45 C38 6.2082 -8.4587 9.6249 C.3 1 noname -0.0006 46 N6 7.3715 -9.3459 9.2775 N.3 1 noname -0.3061 47 C39 8.5439 -8.9369 10.0493 C.3 1 noname -0.0133 48 H1 -1.1723 4.5424 7.0878 H 1 noname 0.0675 49 H2 -0.0264 6.5906 6.2165 H 1 noname 0.0631 50 H3 1.6974 1.6408 4.9283 H 1 noname 0.0642 51 H4 3.5843 2.1748 8.8850 H 1 noname 0.0639 52 H5 4.6980 2.9944 7.7574 H 1 noname 0.0636 53 H6 1.9125 7.7975 5.5741 H 1 noname 0.0846 54 H7 4.2308 -0.2142 8.8772 H 1 noname 0.0629 55 H8 6.4625 7.4764 6.2623 H 1 noname 0.0645 56 H9 2.2503 -2.0417 5.0221 H 1 noname 0.0280 57 H10 1.1118 -0.7997 4.4480 H 1 noname 0.0280 58 H11 2.7951 -0.7997 3.8693 H 1 noname 0.0280 59 H12 7.9447 5.8643 7.4735 H 1 noname 0.0629 60 H13 9.2116 3.9542 7.9120 H 1 noname 0.0846 61 H14 5.4653 2.6717 9.7911 H 1 noname 0.0637 62 H15 5.4539 -1.8571 8.0540 H 1 noname 0.0629 63 H16 1.6422 -2.7248 5.9896 H 1 noname 0.0629 64 H17 5.9059 -4.2928 8.2188 H 1 noname 0.0630 65 H18 2.1678 -5.1644 6.0569 H 1 noname 0.0630 66 H19 5.9026 0.9167 12.0345 H 1 noname 0.0643 67 H20 10.1239 0.7477 11.4942 H 1 noname 0.1537 68 H21 8.2285 -0.1281 12.9611 H 1 noname 0.0789 69 H22 6.4642 -5.9503 7.0318 H 1 noname 0.1316 70 H23 5.2327 -8.5544 6.4539 H 1 noname 0.0470 71 H24 7.3883 -8.6222 5.8738 H 1 noname 0.0295 72 H25 7.8752 -7.4124 7.2390 H 1 noname 0.0295 73 H26 4.3589 -7.8142 8.8077 H 1 noname 0.0295 74 H27 4.8882 -9.5795 8.3983 H 1 noname 0.0295 75 H28 7.1978 -10.3514 7.4556 H 1 noname 0.0431 76 H29 8.8421 -9.4907 7.8020 H 1 noname 0.0431 77 H30 6.5929 -7.4389 9.6274 H 1 noname 0.0431 78 H31 5.7658 -8.8765 10.5292 H 1 noname 0.0431 79 H32 8.3230 -9.0140 11.1139 H 1 noname 0.0394 80 H33 9.3845 -9.5862 9.8048 H 1 noname 0.0394 81 H34 8.7982 -7.9056 9.8048 H 1 noname 0.0394 @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 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 8 13 2 14 9 14 1 15 10 15 1 16 11 16 2 17 12 17 1 18 12 18 2 19 13 19 1 20 14 17 2 21 15 20 2 22 15 21 1 23 16 20 1 24 18 22 1 25 19 23 1 26 19 22 2 27 20 24 1 28 23 25 2 29 23 26 1 30 24 27 2 31 24 28 1 32 25 29 1 33 26 30 2 34 27 31 1 35 28 32 2 36 29 33 2 37 30 34 1 38 30 33 1 39 31 35 2 40 32 35 1 41 33 36 1 42 34 37 2 43 35 38 1 44 36 37 1 45 38 39 2 46 38 40 1 47 40 41 1 48 41 42 1 49 41 43 1 50 42 44 1 51 43 45 1 52 44 46 1 53 45 46 1 54 46 47 1 55 4 48 1 56 7 49 1 57 10 50 1 58 11 51 1 59 13 52 1 60 14 53 1 61 16 54 1 62 18 55 1 63 21 56 1 64 21 57 1 65 21 58 1 66 22 59 1 67 25 60 1 68 26 61 1 69 27 62 1 70 28 63 1 71 31 64 1 72 32 65 1 73 34 66 1 74 36 67 1 75 37 68 1 76 40 69 1 77 41 70 1 78 42 71 1 79 42 72 1 80 43 73 1 81 43 74 1 82 44 75 1 83 44 76 1 84 45 77 1 85 45 78 1 86 47 79 1 87 47 80 1 88 47 81 1 @SUBSTRUCTURE 1 noname 1