@MOLECULE 130695 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 6.0018 6.3016 -0.8234 O.3 1 noname -0.3786 2 C1 4.5488 6.1919 -0.9173 C.3 1 noname 0.0595 3 C2 6.8354 5.1102 -0.7986 C.3 1 noname 0.0595 4 C3 3.9097 4.7765 -0.8300 C.3 1 noname 0.0223 5 C4 6.2110 3.9562 0.0334 C.3 1 noname 0.0223 6 N1 4.7689 3.6571 -0.2978 N.3 1 noname -0.2932 7 C5 4.6188 2.4297 -1.1363 C.3 1 noname 0.0362 8 C6 5.1268 1.1054 -0.5228 C.3 1 noname 0.0215 9 C7 3.2311 1.7470 -1.2732 C.3 1 noname 0.0215 10 N2 3.9425 0.5533 -1.0346 N.3 1 noname -0.0889 11 C8 3.8636 -0.6146 -1.6791 C.2 1 noname 0.0496 12 N3 4.4008 -0.5742 -2.9252 N.2 1 noname -0.2421 13 C9 3.3544 -1.8234 -1.1512 C.2 1 noname 0.0118 14 C10 4.4656 -1.6658 -3.6949 C.2 1 noname 0.0591 15 N4 3.4221 -2.9142 -1.9533 N.2 1 noname -0.2344 16 C11 3.9462 -2.9051 -3.2056 C.2 1 noname 0.0172 17 C12 5.0312 -1.5674 -4.9678 C.2 1 noname 0.0069 18 C13 3.9406 -4.0964 -3.9560 C.2 1 noname -0.0091 19 C14 5.0626 -2.7440 -5.7923 C.2 1 noname -0.0269 20 C15 4.5028 -3.9727 -5.2453 C.2 1 noname -0.0360 21 C16 5.6361 -2.6947 -7.1264 C.2 1 noname -0.0205 22 C17 5.6477 -3.8804 -7.9343 C.2 1 noname 0.0109 23 C18 6.2008 -1.4777 -7.6697 C.2 1 noname -0.0264 24 C19 6.2115 -3.7902 -9.2162 C.2 1 noname 0.0438 25 C20 6.7724 -1.3575 -8.9508 C.2 1 noname 0.0022 26 N5 6.3359 -4.7473 -10.1416 N.2 1 noname -0.2007 27 C21 6.7384 -2.5721 -9.6689 C.2 1 noname 0.0272 28 C22 6.9439 -4.1283 -11.1814 C.2 1 noname 0.1318 29 O2 7.1902 -2.8168 -10.9050 O.3 1 noname -0.3546 30 N6 7.2628 -4.7292 -12.3358 N.3 1 noname -0.0643 31 H1 4.1952 6.7394 -0.0435 H 1 noname 0.0579 32 H2 4.3296 6.5631 -1.9184 H 1 noname 0.0579 33 H3 6.8759 4.7767 -1.8355 H 1 noname 0.0579 34 H4 7.7483 5.4193 -0.2895 H 1 noname 0.0579 35 H5 3.0991 4.8634 -0.1065 H 1 noname 0.0454 36 H6 3.6937 4.4869 -1.8584 H 1 noname 0.0454 37 H7 6.7587 3.0535 -0.2376 H 1 noname 0.0454 38 H8 6.2007 4.2972 1.0687 H 1 noname 0.0454 39 H9 5.0882 2.9313 -1.9825 H 1 noname 0.0494 40 H10 5.9951 0.7081 -1.0484 H 1 noname 0.0452 41 H11 5.1070 1.1157 0.5670 H 1 noname 0.0452 42 H12 2.5680 1.9752 -0.4387 H 1 noname 0.0452 43 H13 2.8507 1.7728 -2.2944 H 1 noname 0.0452 44 H14 2.9220 -1.9117 -0.1546 H 1 noname 0.0873 45 H15 5.4319 -0.6111 -5.3041 H 1 noname 0.0652 46 H16 3.5363 -5.0330 -3.5721 H 1 noname 0.0646 47 H17 4.5047 -4.8774 -5.8532 H 1 noname 0.0629 48 H18 5.2380 -4.8273 -7.5826 H 1 noname 0.0652 49 H19 6.1952 -0.5733 -7.0613 H 1 noname 0.0630 50 H20 7.1928 -0.4309 -9.3417 H 1 noname 0.0651 51 H21 6.5400 -4.9557 -13.0038 H 1 noname 0.1278 52 H22 8.2261 -4.9557 -12.5379 H 1 noname 0.1278 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 9 1 10 8 10 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 2 26 21 23 1 27 22 24 1 28 23 25 2 29 24 26 1 30 24 27 2 31 25 27 1 32 26 28 2 33 27 29 1 34 28 30 1 35 28 29 1 36 2 31 1 37 2 32 1 38 3 33 1 39 3 34 1 40 4 35 1 41 4 36 1 42 5 37 1 43 5 38 1 44 7 39 1 45 8 40 1 46 8 41 1 47 9 42 1 48 9 43 1 49 13 44 1 50 17 45 1 51 18 46 1 52 20 47 1 53 22 48 1 54 23 49 1 55 25 50 1 56 30 51 1 57 30 52 1 @SUBSTRUCTURE 1 noname 1