@MOLECULE 115987 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.5890 -0.7590 6.2516 O.2 1 noname -0.2946 2 C1 2.3316 0.0131 5.3029 C.2 1 noname 0.0159 3 N1 2.9932 1.3480 5.1808 N.3 1 noname -0.0660 4 C2 1.3679 -0.3497 4.2607 C.2 1 noname -0.0086 5 C3 3.6389 1.6720 6.4839 C.3 1 noname 0.0193 6 C4 2.2554 2.4819 4.5048 C.3 1 noname 0.0193 7 C5 1.8444 -0.8513 3.0125 C.2 1 noname -0.0069 8 C6 -0.0020 -0.0806 4.5570 C.2 1 noname -0.0110 9 C7 2.5898 2.2757 7.4593 C.3 1 noname 0.0164 10 C8 1.6170 3.5481 5.4330 C.3 1 noname 0.0164 11 C9 0.8836 -1.0637 1.9878 C.2 1 noname -0.0240 12 C10 3.2605 -1.1343 2.7976 C.3 1 noname 0.0087 13 C11 -0.9398 -0.2982 3.5142 C.2 1 noname -0.0274 14 N2 1.8295 3.3829 6.8663 N.3 1 noname -0.1308 15 C12 -0.5075 -0.7900 2.2162 C.2 1 noname -0.0146 16 C13 1.3696 4.4087 7.6711 C.2 1 noname -0.0143 17 C14 -1.4947 -1.0047 1.1798 C.2 1 noname 0.0474 18 C15 -0.0187 4.8245 7.6883 C.2 1 noname -0.0330 19 C16 2.3723 5.1079 8.4360 C.2 1 noname -0.0330 20 N3 -2.6006 -0.1995 1.2678 N.2 1 noname -0.2232 21 C17 -1.4390 -1.9739 0.1174 C.2 1 noname 0.0397 22 C18 -0.3674 5.9663 8.4675 C.2 1 noname -0.0057 23 C19 1.9829 6.2282 9.2067 C.2 1 noname -0.0057 24 C20 -3.6812 -0.2684 0.4380 C.2 1 noname 0.0453 25 C21 -0.4785 -2.8353 -0.1568 C.1 1 noname -0.0102 26 C22 -2.5577 -2.0365 -0.7264 C.2 1 noname 0.0368 27 N4 0.6509 6.5874 9.1646 N.2 1 noname -0.2880 28 N5 -3.6226 -1.2099 -0.5488 N.2 1 noname -0.2318 29 C23 0.3772 -3.6371 -0.4422 C.1 1 noname -0.0269 30 C24 -2.5791 -3.0078 -1.8161 C.3 1 noname 0.0467 31 C25 1.3339 -4.5195 -0.7444 C.2 1 noname -0.0258 32 C26 -3.7667 -3.9548 -1.6320 C.3 1 noname -0.0597 33 C27 2.6023 -4.4504 -0.0894 C.2 1 noname 0.0129 34 C28 1.1242 -5.5519 -1.7186 C.2 1 noname -0.0243 35 N6 3.5549 -5.3900 -0.4388 N.2 1 noname -0.2633 36 C29 2.1206 -6.5115 -2.0643 C.2 1 noname -0.0315 37 C30 3.3580 -6.3847 -1.3751 C.2 1 noname 0.0173 38 N7 4.3501 -7.2458 -1.6394 N.3 1 noname -0.1209 39 H1 3.9631 0.7191 6.9024 H 1 noname 0.0449 40 H2 4.3711 2.4505 6.2697 H 1 noname 0.0449 41 H3 3.0202 3.0075 3.9330 H 1 noname 0.0449 42 H4 1.4232 2.0021 3.9896 H 1 noname 0.0449 43 H5 -0.3183 0.2757 5.5374 H 1 noname 0.0631 44 H6 1.8501 1.4994 7.6550 H 1 noname 0.0448 45 H7 3.1412 2.7238 8.2859 H 1 noname 0.0448 46 H8 2.1094 4.4927 5.2021 H 1 noname 0.0448 47 H9 0.5376 3.4532 5.3153 H 1 noname 0.0448 48 H10 1.2159 -1.4391 1.0199 H 1 noname 0.0632 49 H11 3.7612 -1.2344 3.7605 H 1 noname 0.0280 50 H12 3.3643 -2.0627 2.2358 H 1 noname 0.0280 51 H13 3.7132 -0.3172 2.2358 H 1 noname 0.0280 52 H14 -1.9912 -0.0879 3.7099 H 1 noname 0.0629 53 H15 -0.7846 4.2895 7.1269 H 1 noname 0.0655 54 H16 3.4157 4.7924 8.4317 H 1 noname 0.0655 55 H17 -1.3844 6.3536 8.5286 H 1 noname 0.0839 56 H18 2.6871 6.7968 9.8140 H 1 noname 0.0839 57 H19 -4.5414 0.3905 0.5566 H 1 noname 0.1061 58 H20 -2.7538 -2.4337 -2.7260 H 1 noname 0.0329 59 H21 -1.6684 -3.5974 -1.7102 H 1 noname 0.0329 60 H22 -3.9520 -4.1025 -0.5681 H 1 noname 0.0234 61 H23 -4.6519 -3.5223 -2.0984 H 1 noname 0.0234 62 H24 -3.5422 -4.9140 -2.0984 H 1 noname 0.0234 63 H25 2.8384 -3.6964 0.6615 H 1 noname 0.0853 64 H26 0.1589 -5.6102 -2.2216 H 1 noname 0.0637 65 H27 1.9477 -7.2907 -2.8066 H 1 noname 0.0656 66 H28 4.1506 -8.2309 -1.7390 H 1 noname 0.1257 67 H29 5.2974 -6.9098 -1.7390 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 2 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 25 1 27 21 26 2 28 22 27 2 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 18 53 1 58 19 54 1 59 22 55 1 60 23 56 1 61 24 57 1 62 30 58 1 63 30 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 34 64 1 69 36 65 1 70 38 66 1 71 38 67 1 @SUBSTRUCTURE 1 noname 1