@MOLECULE 50328600 65 71 1 SMALL USER_CHARGES @ATOM 1 S1 5.6224 -4.6342 1.9143 S 1 noname -0.1149 2 O1 4.0488 -4.3991 2.0360 O.2 1 noname -0.1974 3 O2 6.1683 -3.8524 0.6092 O.2 1 noname -0.1974 4 N1 6.4228 -3.9287 3.3195 N.3 1 noname 0.0096 5 C1 6.0038 -6.3652 1.8810 C.2 1 noname 0.0224 6 C2 6.1161 -2.4738 3.5141 C.3 1 noname 0.0291 7 C3 7.8620 -4.3552 3.3047 C.3 1 noname 0.0291 8 C4 6.1832 -6.9792 0.6096 C.2 1 noname 0.0224 9 C5 6.2333 -7.0455 3.1224 C.2 1 noname 0.0224 10 C6 7.3436 -1.5873 3.9302 C.3 1 noname 0.0094 11 C7 8.8366 -3.3057 2.7155 C.3 1 noname 0.0094 12 C8 6.6352 -8.3236 0.5820 C.2 1 noname -0.0052 13 C9 6.7745 -8.3570 3.0798 C.2 1 noname -0.0052 14 N2 8.6616 -1.9568 3.3187 N.3 1 noname -0.3140 15 C10 6.9657 -9.0182 1.8143 C.2 1 noname 0.0119 16 N3 7.5267 -10.3068 1.7366 N.3 1 noname -0.1098 17 C11 6.9315 -11.5552 2.0375 C.2 1 noname 0.0144 18 C12 8.8089 -10.2703 1.1945 C.2 1 noname 0.1017 19 C13 5.8222 -11.8466 2.9218 C.2 1 noname 0.0167 20 C14 7.5436 -12.7379 1.4704 C.2 1 noname 0.0115 21 O3 9.3915 -9.1674 1.1129 O.2 1 noname -0.2762 22 C15 9.4768 -11.4173 0.7352 C.2 1 noname 0.0510 23 C16 5.3087 -13.1958 3.0255 C.2 1 noname 0.0401 24 C17 5.3085 -10.9205 3.8339 C.2 1 noname -0.0116 25 C18 6.9930 -14.0285 1.5507 C.2 1 noname 0.0094 26 C19 8.8048 -12.6461 0.8386 C.2 1 noname 0.0024 27 N4 5.8819 -14.1945 2.3105 N.2 1 noname -0.2434 28 C20 4.2650 -13.5829 3.9209 C.2 1 noname -0.0082 29 C21 4.3663 -11.2576 4.8534 C.2 1 noname -0.0331 30 C22 3.8262 -12.5870 4.8272 C.2 1 noname -0.0284 31 C23 4.0450 -10.2736 5.8965 C.2 1 noname -0.0129 32 C24 2.8812 -10.3527 6.7201 C.2 1 noname 0.0035 33 C25 4.9204 -9.1715 6.1463 C.2 1 noname -0.0214 34 N5 2.6173 -9.4024 7.6693 N.2 1 noname -0.2447 35 C26 4.6211 -8.1508 7.0572 C.2 1 noname 0.0063 36 C27 3.4256 -8.3097 7.8406 C.2 1 noname 0.0246 37 C28 5.4004 -6.9627 7.0842 C.2 1 noname -0.0398 38 C29 3.0388 -7.2845 8.7532 C.2 1 noname -0.0164 39 C30 4.9655 -5.9282 7.9539 C.2 1 noname -0.0589 40 C31 3.8223 -6.1017 8.8020 C.2 1 noname -0.0523 41 H1 5.8011 -2.1241 2.5309 H 1 noname 0.0458 42 H2 5.4182 -2.4482 4.3510 H 1 noname 0.0458 43 H3 8.1344 -4.4705 4.3538 H 1 noname 0.0458 44 H4 7.8963 -5.2145 2.6350 H 1 noname 0.0458 45 H5 5.9807 -6.4367 -0.3139 H 1 noname 0.0639 46 H6 6.0012 -6.5755 4.0782 H 1 noname 0.0639 47 H7 7.1399 -0.5861 3.5506 H 1 noname 0.0441 48 H8 7.4867 -1.7462 4.9991 H 1 noname 0.0441 49 H9 9.8429 -3.6179 2.9948 H 1 noname 0.0441 50 H10 8.5748 -3.1873 1.6641 H 1 noname 0.0441 51 H11 6.7282 -8.8214 -0.3833 H 1 noname 0.0640 52 H12 7.0415 -8.8532 4.0129 H 1 noname 0.0640 53 H13 9.4286 -1.2997 3.3131 H 1 noname 0.1223 54 H14 10.4802 -11.3561 0.3138 H 1 noname 0.0675 55 H15 5.6574 -9.8916 3.7465 H 1 noname 0.0636 56 H16 7.4207 -14.8866 1.0322 H 1 noname 0.0846 57 H17 9.2685 -13.5406 0.4228 H 1 noname 0.0631 58 H18 3.8281 -14.5815 3.9130 H 1 noname 0.0645 59 H19 3.0405 -12.8548 5.5337 H 1 noname 0.0629 60 H20 2.1668 -11.1699 6.6203 H 1 noname 0.0846 61 H21 5.8685 -9.1058 5.6126 H 1 noname 0.0636 62 H22 6.2911 -6.8500 6.4661 H 1 noname 0.0629 63 H23 2.1669 -7.4020 9.3968 H 1 noname 0.0645 64 H24 5.5167 -4.9881 7.9708 H 1 noname 0.0622 65 H25 3.5417 -5.3144 9.5016 H 1 noname 0.0623 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 11 14 1 15 12 15 2 16 13 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 17 19 1 21 17 20 2 22 18 21 2 23 18 22 1 24 19 23 1 25 19 24 2 26 20 25 1 27 20 26 1 28 22 26 2 29 23 27 1 30 23 28 2 31 24 29 1 32 25 27 2 33 28 30 1 34 29 31 1 35 29 30 2 36 31 32 1 37 31 33 2 38 32 34 2 39 33 35 1 40 34 36 1 41 35 37 2 42 35 36 1 43 36 38 2 44 37 39 1 45 38 40 1 46 39 40 2 47 6 41 1 48 6 42 1 49 7 43 1 50 7 44 1 51 8 45 1 52 9 46 1 53 10 47 1 54 10 48 1 55 11 49 1 56 11 50 1 57 12 51 1 58 13 52 1 59 14 53 1 60 22 54 1 61 24 55 1 62 25 56 1 63 26 57 1 64 28 58 1 65 30 59 1 66 32 60 1 67 33 61 1 68 37 62 1 69 38 63 1 70 39 64 1 71 40 65 1 @SUBSTRUCTURE 1 noname 1