@MOLECULE 50300080 78 83 1 SMALL USER_CHARGES @ATOM 1 O1 2.8712 0.1637 6.2911 O.2 1 noname -0.2519 2 C1 3.0141 -0.7233 5.4220 C.2 1 noname 0.0511 3 O2 3.4902 -1.9379 5.7692 O.3 1 noname -0.2003 4 N1 2.6948 -0.4686 4.1458 N.3 1 noname -0.0283 5 C2 3.2431 -2.4523 7.0695 C.3 1 noname 0.0549 6 C3 2.8696 -1.5389 3.1104 C.3 1 noname 0.0099 7 C4 2.1666 0.8838 3.7697 C.3 1 noname 0.0099 8 C5 3.8867 -3.8340 7.2022 C.3 1 noname -0.0409 9 C6 3.0581 -1.0242 1.6595 C.3 1 noname -0.0190 10 C7 1.3615 0.9132 2.4447 C.3 1 noname -0.0190 11 C8 2.1628 0.2122 1.2977 C.3 1 noname 0.0498 12 N2 2.9208 1.1298 0.5087 N.3 1 noname 0.0477 13 N3 3.5061 2.2356 0.9015 N.2 1 noname -0.2883 14 C9 3.1445 0.9645 -0.8079 C.2 1 noname 0.1132 15 C10 4.1296 2.8643 -0.1159 C.2 1 noname 0.0336 16 N4 2.7904 -0.0298 -1.6717 N.2 1 noname -0.2425 17 C11 3.9153 2.0379 -1.2098 C.2 1 noname -0.0164 18 C12 3.1515 0.0234 -2.9868 C.2 1 noname 0.0746 19 C13 4.3317 2.0687 -2.5490 C.2 1 noname 0.0578 20 N5 3.8918 1.0958 -3.3722 N.2 1 noname -0.2580 21 C14 2.8508 -0.9907 -3.9431 C.2 1 noname -0.0180 22 N6 5.1062 3.0157 -3.1396 N.3 1 noname -0.0849 23 C15 3.3700 -0.8265 -5.2699 C.2 1 noname -0.0118 24 C16 2.0721 -2.1361 -3.5512 C.2 1 noname -0.0118 25 C17 4.5788 4.2753 -3.6734 C.3 1 noname 0.0365 26 C18 6.4710 2.5872 -3.3412 C.3 1 noname 0.0284 27 C19 3.1033 -1.8186 -6.2131 C.2 1 noname -0.0218 28 C20 1.7847 -3.1385 -4.5053 C.2 1 noname -0.0218 29 C21 5.2588 4.6376 -5.0341 C.3 1 noname 0.0625 30 C22 3.0419 4.3734 -3.9037 C.3 1 noname -0.0469 31 C23 6.7086 2.5520 -4.8746 C.3 1 noname 0.0599 32 C24 2.2989 -2.9626 -5.8217 C.2 1 noname -0.0033 33 O3 6.0431 3.5789 -5.6681 O.3 1 noname -0.3783 34 N7 1.9342 -3.9847 -6.6363 N.3 1 noname -0.1235 35 C25 1.7891 -3.7051 -7.9948 C.2 1 noname 0.1203 36 O4 1.9201 -2.5140 -8.3507 O.2 1 noname -0.2544 37 N8 1.5068 -4.6527 -9.0020 N.3 1 noname -0.1231 38 C26 1.4036 -4.2306 -10.2986 C.2 1 noname -0.0014 39 C27 1.0803 -5.3062 -11.1908 C.2 1 noname -0.0005 40 C28 1.5935 -2.8478 -10.7566 C.2 1 noname -0.0005 41 C29 0.9474 -4.9693 -12.5710 C.2 1 noname 0.0047 42 C30 1.4535 -2.5540 -12.1287 C.2 1 noname 0.0047 43 N9 1.1433 -3.6426 -12.9095 N.2 1 noname -0.2542 44 H1 3.7550 -1.7743 7.7525 H 1 noname 0.0570 45 H2 2.1620 -2.5759 7.1328 H 1 noname 0.0570 46 H3 3.7996 -2.0399 3.3792 H 1 noname 0.0437 47 H4 1.9306 -2.0923 3.1178 H 1 noname 0.0437 48 H5 1.4638 1.1433 4.5614 H 1 noname 0.0437 49 H6 3.0521 1.4974 3.6043 H 1 noname 0.0437 50 H7 4.0019 -4.0813 8.2575 H 1 noname 0.0254 51 H8 3.2516 -4.5783 6.7219 H 1 noname 0.0254 52 H9 4.8651 -3.8267 6.7219 H 1 noname 0.0254 53 H10 4.0892 -0.6750 1.6046 H 1 noname 0.0299 54 H11 2.7230 -1.8369 1.0150 H 1 noname 0.0299 55 H12 0.4679 0.3127 2.6147 H 1 noname 0.0299 56 H13 1.2679 1.9626 2.1653 H 1 noname 0.0299 57 H14 1.3751 -0.1409 0.6321 H 1 noname 0.0528 58 H15 4.6730 3.8079 -0.0663 H 1 noname 0.0865 59 H16 3.9608 0.0429 -5.5583 H 1 noname 0.0630 60 H17 1.7001 -2.2443 -2.5323 H 1 noname 0.0630 61 H18 4.8418 4.9132 -2.8296 H 1 noname 0.0492 62 H19 7.1004 3.3667 -2.9117 H 1 noname 0.0459 63 H20 6.5286 1.5680 -2.9590 H 1 noname 0.0459 64 H21 3.5085 -1.7042 -7.2185 H 1 noname 0.0639 65 H22 1.1906 -4.0120 -4.2368 H 1 noname 0.0639 66 H23 4.4542 4.8289 -5.7441 H 1 noname 0.0582 67 H24 5.9924 5.4147 -4.8194 H 1 noname 0.0582 68 H25 2.5316 4.4059 -2.9411 H 1 noname 0.0247 69 H26 2.8158 5.2796 -4.4656 H 1 noname 0.0247 70 H27 2.7025 3.5032 -4.4656 H 1 noname 0.0247 71 H28 7.7695 2.7504 -5.0270 H 1 noname 0.0580 72 H29 6.2714 1.6202 -5.2332 H 1 noname 0.0580 73 H30 1.7789 -4.9055 -6.2515 H 1 noname 0.1385 74 H31 1.3787 -5.6329 -8.7949 H 1 noname 0.1385 75 H32 0.9425 -6.3282 -10.8377 H 1 noname 0.0655 76 H33 1.8399 -2.0345 -10.0740 H 1 noname 0.0655 77 H34 0.7042 -5.7012 -13.3412 H 1 noname 0.0839 78 H35 1.5761 -1.5582 -12.5547 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 21 23 2 26 21 24 1 27 25 22 1 28 22 26 1 29 23 27 1 30 24 28 2 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 2 35 28 32 1 36 29 33 1 37 31 33 1 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 37 38 1 43 38 39 2 44 38 40 1 45 39 41 1 46 40 42 2 47 41 43 2 48 42 43 1 49 5 44 1 50 5 45 1 51 6 46 1 52 6 47 1 53 7 48 1 54 7 49 1 55 8 50 1 56 8 51 1 57 8 52 1 58 9 53 1 59 9 54 1 60 10 55 1 61 10 56 1 62 11 57 1 63 15 58 1 64 23 59 1 65 24 60 1 66 25 61 1 67 26 62 1 68 26 63 1 69 27 64 1 70 28 65 1 71 29 66 1 72 29 67 1 73 30 68 1 74 30 69 1 75 30 70 1 76 31 71 1 77 31 72 1 78 34 73 1 79 37 74 1 80 39 75 1 81 40 76 1 82 41 77 1 83 42 78 1 @SUBSTRUCTURE 1 noname 1