@MOLECULE 50400349 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 8.3319 0.7389 4.0189 O.2 1 noname -0.2747 2 C1 7.3967 1.1039 3.2741 C.2 1 noname 0.0382 3 N1 6.6148 2.1308 3.6345 N.3 1 noname -0.1344 4 N2 7.1761 0.4685 2.1151 N.3 1 noname -0.0587 5 C2 5.6123 2.5221 2.8361 C.2 1 noname -0.0038 6 C3 7.4957 -0.8990 1.9890 C.3 1 noname 0.0011 7 C4 5.7547 2.3394 1.4234 C.2 1 noname -0.0224 8 C5 4.4520 3.1019 3.4351 C.2 1 noname -0.0224 9 C6 7.1483 -1.3759 0.5773 C.3 1 noname -0.0521 10 C7 4.6808 2.7577 0.5753 C.2 1 noname -0.0124 11 C8 3.3929 3.5113 2.5746 C.2 1 noname -0.0124 12 C9 3.4970 3.3443 1.1426 C.2 1 noname -0.0186 13 C10 2.4554 3.8261 0.3018 C.2 1 noname 0.0678 14 N3 1.3755 4.4167 0.8696 N.2 1 noname -0.2420 15 N4 2.5164 3.7950 -1.0574 N.2 1 noname -0.2621 16 C11 0.3497 4.9812 0.1845 C.2 1 noname 0.0485 17 C12 1.5570 4.3580 -1.8403 C.2 1 noname 0.0235 18 N5 -0.6130 5.5460 0.9603 N.3 1 noname -0.0885 19 C13 0.4135 4.9737 -1.2337 C.2 1 noname -0.0081 20 C14 1.7586 4.2681 -3.3150 C.3 1 noname 0.0530 21 C15 -1.8572 4.8562 1.3470 C.3 1 noname 0.0365 22 C16 -0.2682 6.8464 1.5045 C.3 1 noname 0.0284 23 C17 -0.6343 5.5764 -2.1141 C.3 1 noname 0.0360 24 C18 1.1160 5.5032 -3.9995 C.3 1 noname 0.0119 25 C19 -2.2258 5.1435 2.8302 C.3 1 noname 0.0625 26 C20 -1.9883 3.3281 1.1549 C.3 1 noname -0.0469 27 C21 -0.4058 6.8049 3.0641 C.3 1 noname 0.0599 28 N6 -0.1057 6.0066 -3.3941 N.3 1 noname -0.0573 29 O2 -1.0901 5.6286 3.5967 O.3 1 noname -0.3783 30 C22 -0.6765 7.0719 -4.0070 C.2 1 noname 0.0859 31 N7 -1.1197 7.0570 -5.3142 N.2 1 noname -0.2338 32 N8 -0.7920 8.2385 -3.2968 N.2 1 noname -0.2338 33 C23 -1.6279 8.1770 -5.9301 C.2 1 noname 0.0097 34 C24 -1.2755 9.3859 -3.8649 C.2 1 noname 0.0097 35 C25 -1.6943 9.4008 -5.2233 C.2 1 noname -0.0294 36 H1 6.7811 2.6098 4.5080 H 1 noname 0.1384 37 H2 6.7796 1.0056 1.3573 H 1 noname 0.1323 38 H3 8.5776 -0.9547 2.1098 H 1 noname 0.0430 39 H4 6.8415 -1.4143 2.6923 H 1 noname 0.0430 40 H5 6.6569 1.8935 1.0046 H 1 noname 0.0639 41 H6 4.3771 3.2281 4.5152 H 1 noname 0.0639 42 H7 7.1423 -2.4656 0.5531 H 1 noname 0.0243 43 H8 6.1633 -1.0009 0.2993 H 1 noname 0.0243 44 H9 7.8917 -1.0009 -0.1261 H 1 noname 0.0243 45 H10 4.7646 2.6295 -0.5038 H 1 noname 0.0630 46 H11 2.4989 3.9541 3.0137 H 1 noname 0.0630 47 H12 2.8349 4.3273 -3.4770 H 1 noname 0.0345 48 H13 1.2057 3.3877 -3.6426 H 1 noname 0.0345 49 H14 -2.4840 5.3203 0.5856 H 1 noname 0.0492 50 H15 0.7838 6.9948 1.2608 H 1 noname 0.0459 51 H16 -1.0198 7.5336 1.1160 H 1 noname 0.0459 52 H17 -1.3447 4.7823 -2.3436 H 1 noname 0.0488 53 H18 -0.9745 6.4856 -1.6183 H 1 noname 0.0488 54 H19 1.8234 6.3249 -3.8886 H 1 noname 0.0439 55 H20 0.8049 5.1823 -4.9937 H 1 noname 0.0439 56 H21 -2.9397 5.9672 2.8350 H 1 noname 0.0582 57 H22 -2.4891 4.1914 3.2910 H 1 noname 0.0582 58 H23 -2.0300 2.8416 2.1294 H 1 noname 0.0247 59 H24 -2.9004 3.1086 0.5999 H 1 noname 0.0247 60 H25 -1.1269 2.9564 0.5999 H 1 noname 0.0247 61 H26 0.6035 6.7326 3.4693 H 1 noname 0.0580 62 H27 -1.0485 7.6384 3.3477 H 1 noname 0.0580 63 H28 -1.9723 8.0962 -6.9611 H 1 noname 0.0841 64 H29 -1.3266 10.2788 -3.2418 H 1 noname 0.0841 65 H30 -2.0513 10.3122 -5.7028 H 1 noname 0.0655 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 24 28 1 31 25 29 1 32 27 29 1 33 28 30 1 34 30 31 2 35 30 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 3 36 1 41 4 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 9 44 1 49 10 45 1 50 11 46 1 51 20 47 1 52 20 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 24 55 1 60 25 56 1 61 25 57 1 62 26 58 1 63 26 59 1 64 26 60 1 65 27 61 1 66 27 62 1 67 33 63 1 68 34 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1