@MOLECULE 115944 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 -3.6555 4.2591 -1.0460 O.2 1 noname -0.2946 2 C1 -2.6814 3.6580 -0.5437 C.2 1 noname 0.0159 3 N1 -2.1221 4.0365 0.7908 N.3 1 noname -0.0660 4 C2 -2.0255 2.5467 -1.2263 C.2 1 noname -0.0086 5 C3 -2.7467 5.3188 1.2168 C.3 1 noname 0.0190 6 C4 -0.6295 3.9315 1.0261 C.3 1 noname 0.0190 7 C5 -2.2814 1.2034 -0.8136 C.2 1 noname -0.0069 8 C6 -1.1092 2.9301 -2.2459 C.2 1 noname -0.0110 9 C7 -2.0559 6.5580 0.5858 C.3 1 noname 0.0119 10 C8 0.1862 5.2507 0.8642 C.3 1 noname 0.0119 11 C9 -1.5387 0.1803 -1.4500 C.2 1 noname -0.0240 12 C10 -3.2665 0.8988 0.2201 C.3 1 noname 0.0087 13 C11 -0.3792 1.8952 -2.8701 C.2 1 noname -0.0274 14 N2 -0.5796 6.4269 0.3231 N.3 1 noname -0.2975 15 C12 -0.5749 0.5285 -2.4703 C.2 1 noname -0.0146 16 C13 0.2009 7.6886 0.4982 C.3 1 noname 0.0141 17 C14 0.2256 -0.4887 -3.1162 C.2 1 noname 0.0474 18 C15 -0.1038 8.7785 -0.5803 C.3 1 noname -0.0138 19 C16 0.2791 8.2764 1.9510 C.3 1 noname -0.0138 20 N3 1.4719 -0.0682 -3.5666 N.2 1 noname -0.2232 21 C17 -0.1433 -1.8650 -3.3467 C.2 1 noname 0.0397 22 C18 0.8219 10.0170 -0.3752 C.3 1 noname 0.0482 23 C19 1.2366 9.5022 1.9586 C.3 1 noname 0.0482 24 C20 2.3292 -0.8776 -4.2419 C.2 1 noname 0.0453 25 C21 -1.2543 -2.4730 -2.9856 C.1 1 noname -0.0102 26 C22 0.7685 -2.6897 -4.0603 C.2 1 noname 0.0368 27 O2 0.7976 10.4976 0.9981 O.3 1 noname -0.3811 28 N4 1.9542 -2.1686 -4.4830 N.2 1 noname -0.2318 29 C23 -2.2539 -3.0546 -2.6688 C.1 1 noname -0.0269 30 C24 0.4370 -4.0841 -4.3380 C.3 1 noname 0.0467 31 C25 -3.3314 -3.7086 -2.3364 C.2 1 noname -0.0258 32 C26 1.4862 -4.9951 -3.6975 C.3 1 noname -0.0597 33 C27 -4.5063 -2.9899 -1.9743 C.2 1 noname 0.0129 34 C28 -3.3873 -5.1320 -2.3171 C.2 1 noname -0.0243 35 N5 -5.6369 -3.7023 -1.6203 N.2 1 noname -0.2633 36 C29 -4.5621 -5.8610 -1.9493 C.2 1 noname -0.0315 37 C30 -5.7022 -5.0758 -1.5958 C.2 1 noname 0.0173 38 N6 -6.8426 -5.6817 -1.2379 N.3 1 noname -0.1209 39 H1 -3.7629 5.2885 0.8238 H 1 noname 0.0449 40 H2 -2.5798 5.3769 2.2924 H 1 noname 0.0449 41 H3 -0.5333 3.6471 2.0739 H 1 noname 0.0449 42 H4 -0.2721 3.2611 0.2444 H 1 noname 0.0449 43 H5 -0.9724 3.9717 -2.5362 H 1 noname 0.0631 44 H6 -2.5032 6.6815 -0.4005 H 1 noname 0.0444 45 H7 -2.1365 7.3555 1.3245 H 1 noname 0.0444 46 H8 0.4805 5.5508 1.8700 H 1 noname 0.0444 47 H9 0.9478 5.0461 0.1118 H 1 noname 0.0444 48 H10 -1.7060 -0.8569 -1.1596 H 1 noname 0.0632 49 H11 -3.3638 -0.1820 0.3222 H 1 noname 0.0280 50 H12 -2.9413 1.3256 1.1689 H 1 noname 0.0280 51 H13 -4.2298 1.3256 -0.0591 H 1 noname 0.0280 52 H14 0.3316 2.1500 -3.6562 H 1 noname 0.0629 53 H15 1.1918 7.2792 0.3020 H 1 noname 0.0468 54 H16 0.1641 8.3468 -1.5447 H 1 noname 0.0306 55 H17 -1.1233 9.1195 -0.4001 H 1 noname 0.0306 56 H18 -0.7139 8.6538 2.1953 H 1 noname 0.0306 57 H19 0.7419 7.5143 2.5779 H 1 noname 0.0306 58 H20 1.8483 9.6891 -0.5397 H 1 noname 0.0566 59 H21 0.4097 10.8349 -0.9662 H 1 noname 0.0566 60 H22 1.1511 9.9847 2.9323 H 1 noname 0.0566 61 H23 2.2096 9.1662 1.6004 H 1 noname 0.0566 62 H24 3.2938 -0.5005 -4.5818 H 1 noname 0.1061 63 H25 -0.5124 -4.2721 -3.8366 H 1 noname 0.0329 64 H26 0.5150 -4.2013 -5.4188 H 1 noname 0.0329 65 H27 1.4105 -4.9294 -2.6121 H 1 noname 0.0234 66 H28 1.3142 -6.0245 -4.0120 H 1 noname 0.0234 67 H29 2.4812 -4.6805 -4.0120 H 1 noname 0.0234 68 H30 -4.5401 -1.9005 -1.9680 H 1 noname 0.0853 69 H31 -2.4920 -5.6877 -2.5959 H 1 noname 0.0637 70 H32 -4.5872 -6.9506 -1.9391 H 1 noname 0.0656 71 H33 -7.6827 -5.1376 -1.1030 H 1 noname 0.1257 72 H34 -6.8620 -6.6824 -1.1030 H 1 noname 0.1257 @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 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 2 28 22 27 1 29 23 27 1 30 24 28 2 31 25 29 3 32 26 30 1 33 26 28 1 34 29 31 1 35 30 32 1 36 31 33 2 37 31 34 1 38 33 35 1 39 34 36 2 40 35 37 2 41 36 37 1 42 37 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 10 46 1 51 10 47 1 52 11 48 1 53 12 49 1 54 12 50 1 55 12 51 1 56 13 52 1 57 16 53 1 58 18 54 1 59 18 55 1 60 19 56 1 61 19 57 1 62 22 58 1 63 22 59 1 64 23 60 1 65 23 61 1 66 24 62 1 67 30 63 1 68 30 64 1 69 32 65 1 70 32 66 1 71 32 67 1 72 33 68 1 73 34 69 1 74 36 70 1 75 38 71 1 76 38 72 1 @SUBSTRUCTURE 1 noname 1