@MOLECULE 222620 71 74 1 SMALL USER_CHARGES @ATOM 1 S1 4.4854 0.8678 10.3352 S 1 noname -0.0331 2 O1 4.1502 2.1477 11.2170 O.2 1 noname -0.1969 3 O2 5.9280 0.3216 10.7207 O.2 1 noname -0.1969 4 C1 4.4608 1.2990 8.6600 C.2 1 noname 0.0125 5 C2 3.2574 -0.4117 10.6435 C.3 1 noname 0.0505 6 C3 5.0105 2.5064 8.2450 C.2 1 noname 0.0202 7 C4 3.8912 0.4382 7.7290 C.2 1 noname 0.0202 8 C5 4.9907 2.8529 6.8991 C.2 1 noname -0.0116 9 C6 3.8714 0.7847 6.3831 C.2 1 noname -0.0116 10 C7 4.4212 1.9921 5.9681 C.2 1 noname 0.0119 11 N1 4.4021 2.3261 4.6705 N.3 1 noname -0.1214 12 C8 3.8530 1.4963 3.7730 C.2 1 noname 0.1203 13 O3 3.3587 0.4105 4.1462 O.2 1 noname -0.2544 14 N2 3.8339 1.8303 2.4755 N.3 1 noname -0.1236 15 C9 3.2849 1.0004 1.5780 C.2 1 noname -0.0045 16 C10 3.8001 0.9976 0.2423 C.2 1 noname -0.0220 17 C11 2.2071 0.1536 1.9962 C.2 1 noname -0.0220 18 C12 3.2198 0.1116 -0.7086 C.2 1 noname -0.0130 19 C13 1.6370 -0.7269 1.0353 C.2 1 noname -0.0130 20 C14 2.1435 -0.7575 -0.3248 C.2 1 noname -0.0182 21 C15 1.6077 -1.6328 -1.3088 C.2 1 noname 0.0661 22 N3 0.6195 -2.4888 -0.9301 N.2 1 noname -0.2063 23 N4 1.9754 -1.7009 -2.6330 N.2 1 noname -0.2021 24 C16 0.0047 -3.3344 -1.7999 C.2 1 noname 0.0833 25 C17 1.4247 -2.5441 -3.5624 C.2 1 noname 0.0903 26 N5 -1.0545 -3.9815 -1.2807 N.3 1 noname -0.0791 27 C18 0.3823 -3.4147 -3.1745 C.2 1 noname 0.0826 28 C19 1.8872 -2.5426 -4.8732 C.2 1 noname 0.1305 29 C20 -0.9284 -5.3069 -0.7089 C.3 1 noname 0.0282 30 C21 -2.2284 -3.1698 -1.0587 C.3 1 noname 0.0282 31 O4 -0.2137 -4.2614 -4.0408 O.3 1 noname -0.2492 32 O5 3.0786 -2.2521 -5.1152 O.2 1 noname -0.2433 33 O6 1.0496 -2.8548 -5.8848 O.3 1 noname -0.1973 34 C22 -1.7606 -5.5004 0.6280 C.3 1 noname 0.0599 35 C23 -2.4809 -3.0420 0.4731 C.3 1 noname 0.0599 36 C24 0.4778 -5.5016 -4.0420 C.3 1 noname 0.0508 37 C25 1.5221 -2.8533 -7.2239 C.3 1 noname 0.0540 38 O7 -2.2584 -4.2650 1.2643 O.3 1 noname -0.3786 39 C26 -0.1978 -6.4612 -5.0237 C.3 1 noname -0.0410 40 C27 0.3812 -3.2389 -8.1677 C.3 1 noname -0.0409 41 H1 3.1314 -0.5429 11.7182 H 1 noname 0.0430 42 H2 2.3065 -0.1171 10.1995 H 1 noname 0.0430 43 H3 3.5906 -1.3497 10.1995 H 1 noname 0.0430 44 H4 5.4571 3.1814 8.9751 H 1 noname 0.0639 45 H5 3.4602 -0.5086 8.0545 H 1 noname 0.0639 46 H6 5.4217 3.7997 6.5736 H 1 noname 0.0639 47 H7 3.4248 0.1097 5.6530 H 1 noname 0.0639 48 H8 4.8015 3.2034 4.3690 H 1 noname 0.1385 49 H9 4.2334 2.7076 2.1739 H 1 noname 0.1385 50 H10 4.6186 1.6575 -0.0453 H 1 noname 0.0639 51 H11 1.8306 0.1786 3.0188 H 1 noname 0.0639 52 H12 3.5996 0.0986 -1.7302 H 1 noname 0.0630 53 H13 0.8156 -1.3753 1.3399 H 1 noname 0.0630 54 H14 -1.3591 -5.9650 -1.4635 H 1 noname 0.0459 55 H15 0.1283 -5.3880 -0.4540 H 1 noname 0.0459 56 H16 -1.9769 -2.1817 -1.4442 H 1 noname 0.0459 57 H17 -3.0566 -3.7297 -1.4931 H 1 noname 0.0459 58 H18 -2.6684 -6.0402 0.3587 H 1 noname 0.0580 59 H19 -1.0770 -5.9183 1.3670 H 1 noname 0.0580 60 H20 -1.7395 -2.3383 0.8516 H 1 noname 0.0580 61 H21 -3.5436 -2.8323 0.5954 H 1 noname 0.0580 62 H22 1.4752 -5.2781 -4.4206 H 1 noname 0.0569 63 H23 0.3540 -5.9046 -3.0368 H 1 noname 0.0569 64 H24 1.7989 -1.8200 -7.4334 H 1 noname 0.0570 65 H25 2.2762 -3.6390 -7.2671 H 1 noname 0.0570 66 H26 -0.7378 -7.2283 -4.4686 H 1 noname 0.0254 67 H27 -0.8961 -5.9072 -5.6510 H 1 noname 0.0254 68 H28 0.5593 -6.9318 -5.6510 H 1 noname 0.0254 69 H29 -0.4902 -3.5334 -7.5830 H 1 noname 0.0254 70 H30 0.1256 -2.3858 -8.7962 H 1 noname 0.0254 71 H31 0.6955 -4.0721 -8.7962 H 1 noname 0.0254 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 1 28 24 27 2 29 25 28 1 30 25 27 1 31 26 29 1 32 26 30 1 33 27 31 1 34 28 32 2 35 28 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 33 37 1 40 34 38 1 41 35 38 1 42 36 39 1 43 37 40 1 44 5 41 1 45 5 42 1 46 5 43 1 47 6 44 1 48 7 45 1 49 8 46 1 50 9 47 1 51 11 48 1 52 14 49 1 53 16 50 1 54 17 51 1 55 18 52 1 56 19 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 34 58 1 62 34 59 1 63 35 60 1 64 35 61 1 65 36 62 1 66 36 63 1 67 37 64 1 68 37 65 1 69 39 66 1 70 39 67 1 71 39 68 1 72 40 69 1 73 40 70 1 74 40 71 1 @SUBSTRUCTURE 1 noname 1