@MOLECULE 127496 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 6.7725 0.1174 1.6832 O.2 1 noname -0.2509 2 C1 5.5420 0.3373 1.6940 C.2 1 noname 0.1315 3 N1 4.8896 1.1710 0.8406 N.3 1 noname -0.0966 4 N2 4.6668 -0.2147 2.5502 N.3 1 noname -0.1028 5 C2 3.5798 1.1646 1.1681 C.2 1 noname 0.0660 6 C3 5.4275 1.8960 -0.2952 C.3 1 noname 0.0261 7 C4 3.4648 0.3125 2.2737 C.2 1 noname 0.0538 8 C5 4.9562 -1.1667 3.5492 C.3 1 noname 0.0008 9 C6 2.4422 1.7918 0.6109 C.2 1 noname 0.0535 10 C7 5.6583 3.4125 -0.0107 C.3 1 noname -0.0232 11 C8 6.5352 1.1539 -1.1021 C.3 1 noname -0.0232 12 C9 2.2451 0.1393 2.9544 C.2 1 noname 0.0380 13 N3 2.4159 2.4859 -0.5792 N.2 1 noname -0.2202 14 C10 1.2134 1.5990 1.3342 C.2 1 noname 0.0250 15 C11 6.9640 4.0147 -0.5965 C.3 1 noname 0.0073 16 C12 7.9278 1.5920 -0.6411 C.3 1 noname 0.0073 17 N4 1.1728 0.8239 2.4613 N.2 1 noname -0.2301 18 C13 1.2713 3.0240 -1.1092 C.2 1 noname 0.0245 19 C14 0.0262 2.1909 0.8187 C.2 1 noname 0.0040 20 N5 8.1440 3.0827 -0.6329 N.3 1 noname -0.0711 21 C15 1.3148 3.6897 -2.3287 C.2 1 noname -0.0416 22 C16 0.0447 2.9004 -0.4119 C.2 1 noname -0.0050 23 C17 9.3885 3.5789 -0.6581 C.2 1 noname 0.0404 24 C18 2.4714 4.3564 -2.7157 C.2 1 noname -0.0236 25 C19 0.2016 3.6886 -3.1612 C.2 1 noname -0.0236 26 O2 10.3695 2.8048 -0.6884 O.2 1 noname -0.2964 27 C20 9.5986 5.0237 -0.6502 C.3 1 noname 0.0097 28 C21 2.5149 5.0221 -3.9352 C.2 1 noname -0.0223 29 C22 0.2451 4.3543 -4.3807 C.2 1 noname -0.0223 30 C23 1.4018 5.0210 -4.7677 C.2 1 noname 0.0093 31 O3 1.4440 5.6675 -5.9520 O.3 1 noname -0.2764 32 C24 1.0144 7.0092 -5.7745 C.3 1 noname 0.0423 33 H1 4.5634 1.8425 -0.9574 H 1 noname 0.0477 34 H2 4.8377 -2.1700 3.1402 H 1 noname 0.0404 35 H3 5.9822 -1.0329 3.8922 H 1 noname 0.0404 36 H4 4.2726 -1.0329 4.3875 H 1 noname 0.0404 37 H5 4.8469 3.9321 -0.5204 H 1 noname 0.0296 38 H6 5.7630 3.4940 1.0712 H 1 noname 0.0296 39 H7 6.4516 0.0960 -0.8531 H 1 noname 0.0296 40 H8 6.4420 1.4790 -2.1383 H 1 noname 0.0296 41 H9 2.1353 -0.5004 3.8300 H 1 noname 0.0857 42 H10 6.7518 4.2383 -1.6420 H 1 noname 0.0436 43 H11 7.2599 4.8143 0.0826 H 1 noname 0.0436 44 H12 8.0107 1.2824 0.4007 H 1 noname 0.0436 45 H13 8.6258 1.2030 -1.3825 H 1 noname 0.0436 46 H14 -0.9081 2.0998 1.3728 H 1 noname 0.0646 47 H15 -0.8668 3.3424 -0.8143 H 1 noname 0.0646 48 H16 3.3443 4.3572 -2.0629 H 1 noname 0.0630 49 H17 -0.7054 3.1658 -2.8577 H 1 noname 0.0630 50 H18 9.6501 5.3777 0.3794 H 1 noname 0.0324 51 H19 10.5320 5.2579 -1.1621 H 1 noname 0.0324 52 H20 8.7706 5.5141 -1.1621 H 1 noname 0.0324 53 H21 3.4219 5.5449 -4.2387 H 1 noname 0.0650 54 H22 -0.6278 4.3534 -5.0335 H 1 noname 0.0650 55 H23 0.9437 7.2302 -4.7095 H 1 noname 0.0535 56 H24 1.7325 7.6851 -6.2389 H 1 noname 0.0535 57 H25 0.0373 7.1423 -6.2389 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 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 31 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 19 46 1 51 22 47 1 52 24 48 1 53 25 49 1 54 27 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 29 54 1 59 32 55 1 60 32 56 1 61 32 57 1 @SUBSTRUCTURE 1 noname 1