@MOLECULE 178363 85 91 1 SMALL USER_CHARGES @ATOM 1 O1 7.5913 2.0436 -9.0599 O.2 1 noname -0.2881 2 C1 6.6246 2.7263 -8.6575 C.2 1 noname 0.0391 3 N1 5.3200 2.1008 -8.3275 N.3 1 noname -0.0583 4 C2 6.7336 4.2088 -8.4880 C.2 1 noname 0.0420 5 C3 4.1064 2.1413 -9.2432 C.3 1 noname 0.0219 6 C4 5.1561 1.8430 -6.8683 C.3 1 noname 0.0357 7 C5 6.5878 4.7114 -7.1656 C.2 1 noname 0.1076 8 C6 7.0038 5.1419 -9.5626 C.2 1 noname 0.0738 9 C7 2.9938 3.1842 -8.8634 C.3 1 noname -0.0133 10 C8 4.2811 1.8960 -10.7925 C.3 1 noname -0.0133 11 C9 5.1818 3.1049 -5.9538 C.3 1 noname 0.0843 12 O2 6.3767 3.9316 -6.0269 O.3 1 noname -0.2253 13 N2 6.7482 6.0530 -6.9589 N.2 1 noname -0.2069 14 N3 7.1059 6.4526 -9.2067 N.2 1 noname -0.2356 15 C10 7.2152 4.9096 -10.9868 C.2 1 noname -0.0274 16 C11 2.0483 3.6216 -10.0268 C.3 1 noname 0.0482 17 C12 3.7737 3.0362 -11.7435 C.3 1 noname 0.0482 18 C13 4.9384 2.6876 -4.5020 C.3 1 noname -0.0342 19 C14 4.0442 3.9938 -6.4603 C.3 1 noname -0.0342 20 C15 7.0228 6.9460 -7.9530 C.2 1 noname 0.1041 21 C16 7.3204 5.9303 -12.0103 C.2 1 noname -0.0200 22 C17 7.3271 3.5492 -11.4002 C.2 1 noname -0.0200 23 O3 2.8112 3.9944 -11.2006 O.3 1 noname -0.3811 24 N4 7.2399 8.2942 -7.7356 N.3 1 noname -0.0527 25 C18 7.4511 5.5775 -13.3929 C.2 1 noname -0.0248 26 C19 7.4389 3.1461 -12.7415 C.2 1 noname -0.0248 27 C20 6.4242 8.9778 -6.7261 C.3 1 noname 0.0325 28 C21 8.2519 9.0005 -8.5451 C.3 1 noname 0.0325 29 C22 7.4643 4.1832 -13.7387 C.2 1 noname -0.0064 30 C23 6.3527 10.5319 -6.9707 C.3 1 noname 0.0713 31 C24 7.9892 10.5517 -8.6037 C.3 1 noname 0.0713 32 N5 7.4571 3.9092 -15.0880 N.3 1 noname -0.1241 33 O4 6.5780 10.7954 -8.3787 O.3 1 noname -0.3721 34 C25 7.5356 11.2736 -6.3209 C.3 1 noname -0.0229 35 C26 8.6246 11.2968 -7.4154 C.3 1 noname -0.0229 36 C27 6.6451 2.8530 -15.5794 C.2 1 noname 0.1208 37 O5 5.7340 2.4505 -14.8241 O.2 1 noname -0.2543 38 N6 6.7575 2.2132 -16.8233 N.3 1 noname -0.1208 39 C28 5.9999 1.1208 -17.1405 C.2 1 noname -0.0017 40 C29 6.1169 0.7440 -18.5032 C.2 1 noname 0.0301 41 C30 5.1240 0.3430 -16.2920 C.2 1 noname -0.0058 42 N7 5.3954 -0.3304 -18.9641 N.2 1 noname -0.2191 43 C31 4.3873 -0.7691 -16.7917 C.2 1 noname 0.0114 44 C32 4.5545 -1.0815 -18.1745 C.2 1 noname 0.0576 45 O6 3.8826 -2.1217 -18.7121 O.3 1 noname -0.2451 46 C33 2.6305 -1.6711 -19.2077 C.3 1 noname 0.0440 47 H1 3.7507 1.1644 -8.9155 H 1 noname 0.0474 48 H2 4.1566 1.4179 -6.7759 H 1 noname 0.0465 49 H3 6.0283 1.2490 -6.5955 H 1 noname 0.0465 50 H4 2.3500 2.6762 -8.1454 H 1 noname 0.0306 51 H5 3.5282 4.0884 -8.5720 H 1 noname 0.0306 52 H6 5.3573 1.8457 -10.9576 H 1 noname 0.0306 53 H7 3.6537 1.0345 -11.0213 H 1 noname 0.0306 54 H8 1.4681 2.7501 -10.3299 H 1 noname 0.0566 55 H9 1.5393 4.5343 -9.7169 H 1 noname 0.0566 56 H10 4.6419 3.6523 -11.9775 H 1 noname 0.0566 57 H11 3.2209 2.5465 -12.5451 H 1 noname 0.0566 58 H12 4.9270 1.5998 -4.4337 H 1 noname 0.0260 59 H13 5.7352 3.0828 -3.8719 H 1 noname 0.0260 60 H14 3.9797 3.0828 -4.1662 H 1 noname 0.0260 61 H15 3.5060 4.4144 -5.6110 H 1 noname 0.0260 62 H16 4.4562 4.8014 -7.0655 H 1 noname 0.0260 63 H17 3.3602 3.3989 -7.0655 H 1 noname 0.0260 64 H18 7.3008 6.9847 -11.7346 H 1 noname 0.0630 65 H19 7.3271 2.7666 -10.6415 H 1 noname 0.0630 66 H20 7.5381 6.3474 -14.1596 H 1 noname 0.0639 67 H21 7.5023 2.0878 -12.9944 H 1 noname 0.0639 68 H22 5.4190 8.5786 -6.8617 H 1 noname 0.0462 69 H23 6.9516 8.8184 -5.7857 H 1 noname 0.0462 70 H24 9.1924 8.8496 -8.0152 H 1 noname 0.0462 71 H25 8.1270 8.6109 -9.5554 H 1 noname 0.0462 72 H26 5.3809 10.8924 -6.6334 H 1 noname 0.0616 73 H27 8.3268 10.9215 -9.5719 H 1 noname 0.0616 74 H28 8.0324 4.4684 -15.7015 H 1 noname 0.1385 75 H29 7.2238 12.3018 -6.1375 H 1 noname 0.0294 76 H30 7.9017 10.6601 -5.4977 H 1 noname 0.0294 77 H31 9.4674 10.7028 -7.0618 H 1 noname 0.0294 78 H32 8.7763 12.3338 -7.7149 H 1 noname 0.0294 79 H33 7.4087 2.5520 -17.5171 H 1 noname 0.1385 80 H34 6.7627 1.2813 -19.1977 H 1 noname 0.0857 81 H35 5.0153 0.6040 -15.2393 H 1 noname 0.0641 82 H36 3.7285 -1.3519 -16.1480 H 1 noname 0.0667 83 H37 1.9727 -1.4344 -18.3714 H 1 noname 0.0535 84 H38 2.7802 -0.7792 -19.8160 H 1 noname 0.0535 85 H39 2.1775 -2.4540 -19.8160 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 2 14 8 15 1 15 9 16 1 16 10 17 1 17 11 18 1 18 11 19 1 19 11 12 1 20 13 20 2 21 14 20 1 22 15 21 2 23 15 22 1 24 16 23 1 25 17 23 1 26 20 24 1 27 21 25 1 28 22 26 2 29 24 27 1 30 24 28 1 31 25 29 2 32 26 29 1 33 27 30 1 34 28 31 1 35 29 32 1 36 30 33 1 37 30 34 1 38 31 35 1 39 31 33 1 40 32 36 1 41 34 35 1 42 36 37 2 43 36 38 1 44 38 39 1 45 39 40 2 46 39 41 1 47 40 42 1 48 41 43 2 49 42 44 2 50 43 44 1 51 44 45 1 52 45 46 1 53 5 47 1 54 6 48 1 55 6 49 1 56 9 50 1 57 9 51 1 58 10 52 1 59 10 53 1 60 16 54 1 61 16 55 1 62 17 56 1 63 17 57 1 64 18 58 1 65 18 59 1 66 18 60 1 67 19 61 1 68 19 62 1 69 19 63 1 70 21 64 1 71 22 65 1 72 25 66 1 73 26 67 1 74 27 68 1 75 27 69 1 76 28 70 1 77 28 71 1 78 30 72 1 79 31 73 1 80 32 74 1 81 34 75 1 82 34 76 1 83 35 77 1 84 35 78 1 85 38 79 1 86 40 80 1 87 41 81 1 88 43 82 1 89 46 83 1 90 46 84 1 91 46 85 1 @SUBSTRUCTURE 1 noname 1