@MOLECULE 222569 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 0.1963 5.6057 -7.4364 O.2 1 noname -0.2649 2 C1 0.6525 5.1326 -6.3732 C.2 1 noname 0.1469 3 N1 1.9086 4.3779 -6.2336 N.3 1 noname -0.1263 4 C2 -0.0096 5.2399 -4.9691 C.3 1 noname 0.1208 5 C3 2.1386 3.1492 -6.9001 C.2 1 noname -0.0191 6 C4 2.8884 4.9764 -5.3157 C.3 1 noname 0.0345 7 O2 0.9645 5.8091 -4.0457 O.3 1 noname -0.3707 8 C5 1.3298 2.7800 -8.0397 C.2 1 noname -0.0258 9 C6 3.1803 2.2438 -6.4576 C.2 1 noname -0.0258 10 C7 2.2261 5.0891 -3.9090 C.3 1 noname 0.0610 11 C8 1.5320 1.5500 -8.6991 C.2 1 noname -0.0259 12 C9 3.4053 1.0038 -7.1075 C.2 1 noname -0.0259 13 C10 2.5632 0.6631 -8.2043 C.2 1 noname -0.0201 14 N2 2.8020 -0.5857 -8.7041 N.3 1 noname -0.1270 15 C11 1.7028 -1.3557 -9.1348 C.2 1 noname 0.1200 16 O3 0.5685 -0.9096 -8.8574 O.2 1 noname -0.2544 17 N3 1.7417 -2.5718 -9.8429 N.3 1 noname -0.1236 18 C12 0.5920 -3.1341 -10.3327 C.2 1 noname -0.0045 19 C13 0.8148 -4.4171 -10.9164 C.2 1 noname -0.0220 20 C14 -0.7144 -2.5202 -10.2874 C.2 1 noname -0.0220 21 C15 -0.2830 -5.1119 -11.4766 C.2 1 noname -0.0130 22 C16 -1.8104 -3.2074 -10.8433 C.2 1 noname -0.0130 23 C17 -1.5738 -4.5009 -11.4399 C.2 1 noname -0.0182 24 C18 -2.6662 -5.2033 -12.0220 C.2 1 noname 0.0661 25 N4 -3.8670 -4.5914 -12.0231 N.2 1 noname -0.2063 26 N5 -2.6152 -6.4806 -12.5613 N.2 1 noname -0.2021 27 C19 -5.0061 -5.1754 -12.4794 C.2 1 noname 0.0833 28 C20 -3.7214 -7.1147 -13.0822 C.2 1 noname 0.0903 29 N6 -6.1218 -4.4469 -12.2026 N.3 1 noname -0.0791 30 C21 -4.9782 -6.4800 -13.0536 C.2 1 noname 0.0826 31 C22 -3.5971 -8.3831 -13.6371 C.2 1 noname 0.1305 32 C23 -6.6863 -3.5266 -13.1892 C.3 1 noname 0.0282 33 C24 -6.5825 -4.4084 -10.8177 C.3 1 noname 0.0282 34 O4 -6.0897 -7.0715 -13.5405 O.3 1 noname -0.2492 35 O5 -2.5231 -8.7267 -14.1765 O.2 1 noname -0.2433 36 O6 -4.6362 -9.2437 -13.5934 O.3 1 noname -0.1973 37 C25 -7.1973 -2.1602 -12.5840 C.3 1 noname 0.0599 38 C26 -6.5002 -2.9693 -10.2333 C.3 1 noname 0.0599 39 C27 -6.2369 -6.7441 -14.9144 C.3 1 noname 0.0508 40 C28 -4.5092 -10.5395 -14.1602 C.3 1 noname 0.0540 41 O7 -6.7597 -1.8954 -11.2024 O.3 1 noname -0.3786 42 C29 -7.4966 -7.4144 -15.4663 C.3 1 noname -0.0410 43 C30 -5.8202 -11.3069 -13.9774 C.3 1 noname -0.0409 44 H1 -0.8211 5.9648 -5.0319 H 1 noname 0.0664 45 H2 -0.2074 4.2300 -4.6099 H 1 noname 0.0664 46 H3 3.7109 4.2646 -5.2456 H 1 noname 0.0463 47 H4 3.0710 5.9856 -5.6849 H 1 noname 0.0463 48 H5 0.5494 3.4445 -8.4105 H 1 noname 0.0640 49 H6 3.8141 2.5034 -5.6096 H 1 noname 0.0640 50 H7 1.9611 4.0848 -3.5786 H 1 noname 0.0580 51 H8 2.8615 5.7181 -3.2855 H 1 noname 0.0580 52 H9 0.9139 1.2943 -9.5597 H 1 noname 0.0639 53 H10 4.1991 0.3349 -6.7751 H 1 noname 0.0639 54 H11 3.7519 -0.9255 -8.7533 H 1 noname 0.1385 55 H12 2.6154 -3.0524 -10.0034 H 1 noname 0.1385 56 H13 1.8104 -4.8605 -10.9340 H 1 noname 0.0639 57 H14 -0.8727 -1.5412 -9.8350 H 1 noname 0.0639 58 H15 -0.1377 -6.0943 -11.9258 H 1 noname 0.0630 59 H16 -2.8022 -2.7563 -10.8130 H 1 noname 0.0630 60 H17 -5.8500 -3.2945 -13.8487 H 1 noname 0.0459 61 H18 -7.5578 -4.0527 -13.5787 H 1 noname 0.0459 62 H19 -7.6358 -4.6859 -10.8588 H 1 noname 0.0459 63 H20 -5.8769 -5.0279 -10.2642 H 1 noname 0.0459 64 H21 -6.7392 -1.3622 -13.1684 H 1 noname 0.0580 65 H22 -8.2828 -2.2296 -12.5132 H 1 noname 0.0580 66 H23 -7.3058 -2.8801 -9.5045 H 1 noname 0.0580 67 H24 -5.4664 -2.8147 -9.9245 H 1 noname 0.0580 68 H25 -6.3890 -5.6651 -14.9416 H 1 noname 0.0569 69 H26 -5.3737 -7.1856 -15.4126 H 1 noname 0.0569 70 H27 -4.3593 -10.3766 -15.2274 H 1 noname 0.0570 71 H28 -3.7401 -11.0401 -13.5719 H 1 noname 0.0570 72 H29 -8.1231 -7.7477 -14.6389 H 1 noname 0.0254 73 H30 -8.0502 -6.7008 -16.0766 H 1 noname 0.0254 74 H31 -7.2141 -8.2722 -16.0766 H 1 noname 0.0254 75 H32 -6.0256 -11.4271 -12.9137 H 1 noname 0.0254 76 H33 -6.6341 -10.7520 -14.4441 H 1 noname 0.0254 77 H34 -5.7349 -12.2882 -14.4441 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 10 1 11 8 11 1 12 9 12 2 13 11 13 2 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 1 32 27 30 2 33 28 31 1 34 28 30 1 35 29 32 1 36 29 33 1 37 30 34 1 38 31 35 2 39 31 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 36 40 1 44 37 41 1 45 38 41 1 46 39 42 1 47 40 43 1 48 4 44 1 49 4 45 1 50 6 46 1 51 6 47 1 52 8 48 1 53 9 49 1 54 10 50 1 55 10 51 1 56 11 52 1 57 12 53 1 58 14 54 1 59 17 55 1 60 19 56 1 61 20 57 1 62 21 58 1 63 22 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 37 64 1 69 37 65 1 70 38 66 1 71 38 67 1 72 39 68 1 73 39 69 1 74 40 70 1 75 40 71 1 76 42 72 1 77 42 73 1 78 42 74 1 79 43 75 1 80 43 76 1 81 43 77 1 @SUBSTRUCTURE 1 noname 1