@MOLECULE 50308138 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6180 0.9198 -12.5916 O.2 1 noname -0.2673 2 C1 -0.5442 2.0994 -12.1844 C.2 1 noname 0.0550 3 N1 -0.5030 3.2732 -13.0681 N.3 1 noname -0.0485 4 N2 -0.4901 2.4647 -10.8129 N.3 1 noname -0.1300 5 N3 -1.2424 3.0007 -14.2630 N.3 1 noname -0.1938 6 C2 -0.9970 1.7028 -9.8208 C.2 1 noname -0.0025 7 C3 -0.5140 3.5900 -15.4423 C.3 1 noname 0.0136 8 C4 -2.7285 3.2814 -14.1481 C.3 1 noname 0.0136 9 C5 -2.3563 1.2302 -9.8253 C.2 1 noname -0.0217 10 C6 -0.0487 1.3680 -8.7928 C.2 1 noname -0.0217 11 C7 -1.2627 4.5299 -16.4364 C.3 1 noname -0.0389 12 C8 -3.1340 4.7441 -14.4943 C.3 1 noname -0.0389 13 C9 -2.7680 0.3689 -8.7790 C.2 1 noname -0.0110 14 C10 -0.4679 0.5000 -7.7620 C.2 1 noname -0.0110 15 C11 -2.5430 5.1940 -15.8639 C.3 1 noname -0.0507 16 C12 -1.8123 0.0037 -7.7583 C.2 1 noname -0.0179 17 C13 -2.2470 -0.8521 -6.7261 C.2 1 noname 0.0802 18 N4 -1.4232 -1.2074 -5.7077 N.2 1 noname -0.2427 19 N5 -3.5043 -1.3395 -6.6725 N.2 1 noname -0.2427 20 C14 -1.8074 -1.9988 -4.6829 C.2 1 noname 0.0970 21 C15 -3.9678 -2.1376 -5.6800 C.2 1 noname 0.0970 22 N6 -3.0879 -2.4823 -4.6861 N.2 1 noname -0.2297 23 N7 -0.8599 -2.2303 -3.7234 N.3 1 noname -0.0538 24 N8 -5.2813 -2.5122 -5.7439 N.3 1 noname -0.0538 25 C16 -0.5249 -3.5939 -3.3647 C.3 1 noname 0.0296 26 C17 -0.0727 -1.1048 -3.2269 C.3 1 noname 0.0296 27 C18 -5.6412 -3.9138 -5.6393 C.3 1 noname 0.0296 28 C19 -6.2874 -1.5017 -6.0504 C.3 1 noname 0.0296 29 C20 1.0287 -3.8029 -3.3776 C.3 1 noname 0.0600 30 C21 1.4410 -1.3665 -3.5205 C.3 1 noname 0.0600 31 C22 -6.7410 -4.3101 -6.6827 C.3 1 noname 0.0600 32 C23 -7.0945 -1.9194 -7.3199 C.3 1 noname 0.0600 33 O2 1.6970 -2.7005 -4.0596 O.3 1 noname -0.3786 34 O3 -6.8733 -3.3061 -7.7323 O.3 1 noname -0.3786 35 H1 -0.0317 4.1464 -12.8801 H 1 noname 0.1521 36 H2 -0.0593 3.3304 -10.5214 H 1 noname 0.1385 37 H3 0.2553 4.2121 -14.9848 H 1 noname 0.0445 38 H4 -0.2306 2.7180 -16.0316 H 1 noname 0.0445 39 H5 -3.1983 2.6487 -14.9012 H 1 noname 0.0445 40 H6 -2.9655 3.1410 -13.0935 H 1 noname 0.0445 41 H7 -3.0602 1.5189 -10.6058 H 1 noname 0.0639 42 H8 0.9668 1.7639 -8.7950 H 1 noname 0.0639 43 H9 -0.5753 5.3504 -16.6421 H 1 noname 0.0280 44 H10 -1.6047 3.8887 -17.2488 H 1 noname 0.0280 45 H11 -4.2174 4.7412 -14.6139 H 1 noname 0.0280 46 H12 -2.6709 5.3773 -13.7375 H 1 noname 0.0280 47 H13 -3.7925 -0.0028 -8.7598 H 1 noname 0.0630 48 H14 0.2365 0.2169 -6.9798 H 1 noname 0.0630 49 H15 -2.2568 6.2339 -15.7064 H 1 noname 0.0267 50 H16 -3.3191 4.9460 -16.5879 H 1 noname 0.0267 51 H17 -0.8701 -3.7105 -2.3374 H 1 noname 0.0459 52 H18 -0.9523 -4.2092 -4.1564 H 1 noname 0.0459 53 H19 -0.3862 -0.2437 -3.8171 H 1 noname 0.0459 54 H20 -0.2107 -1.1039 -2.1457 H 1 noname 0.0459 55 H21 -4.7312 -4.4562 -5.8958 H 1 noname 0.0459 56 H22 -6.0757 -4.0175 -4.6451 H 1 noname 0.0459 57 H23 -6.9724 -1.5072 -5.2025 H 1 noname 0.0459 58 H24 -5.7276 -0.5984 -6.2929 H 1 noname 0.0459 59 H25 1.3788 -3.7543 -2.3465 H 1 noname 0.0580 60 H26 1.2402 -4.6835 -3.9840 H 1 noname 0.0580 61 H27 1.7387 -0.6841 -4.3166 H 1 noname 0.0580 62 H28 1.9636 -1.3492 -2.5641 H 1 noname 0.0580 63 H29 -6.4005 -5.2101 -7.1946 H 1 noname 0.0580 64 H30 -7.7011 -4.3068 -6.1666 H 1 noname 0.0580 65 H31 -8.1510 -1.8770 -7.0553 H 1 noname 0.0580 66 H32 -6.7161 -1.3226 -8.1498 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 2 14 11 15 1 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 23 25 1 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 30 33 1 37 31 34 1 38 32 34 1 39 3 35 1 40 4 36 1 41 7 37 1 42 7 38 1 43 8 39 1 44 8 40 1 45 9 41 1 46 10 42 1 47 11 43 1 48 11 44 1 49 12 45 1 50 12 46 1 51 13 47 1 52 14 48 1 53 15 49 1 54 15 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 29 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 32 66 1 @SUBSTRUCTURE 1 noname 1