@MOLECULE 178312 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4701 -1.1137 2.2424 O.2 1 noname -0.2884 2 C1 -1.2460 -0.9126 1.0292 C.2 1 noname 0.0381 3 N1 -1.8263 -1.6734 -0.0874 N.3 1 noname -0.0612 4 C2 -0.3543 0.1287 0.4794 C.2 1 noname 0.0414 5 C3 -0.9724 -2.8183 -0.4728 C.3 1 noname 0.0302 6 C4 -3.0476 -1.3511 -0.7141 C.3 1 noname 0.0033 7 C5 0.8638 -0.3239 -0.0968 C.2 1 noname 0.1072 8 C6 -0.6881 1.5288 0.4806 C.2 1 noname 0.0736 9 C7 0.3779 -2.4208 -1.1331 C.3 1 noname 0.0683 10 C8 -2.7861 -0.3942 -1.8789 C.3 1 noname -0.0519 11 O2 1.2323 -1.6556 -0.2509 O.3 1 noname -0.2296 12 N2 1.7669 0.5994 -0.5295 N.2 1 noname -0.2076 13 N3 0.2920 2.3145 -0.0011 N.2 1 noname -0.2362 14 C9 -1.8994 2.2540 0.9083 C.2 1 noname -0.0278 15 C10 1.5046 1.9310 -0.4658 C.2 1 noname 0.1038 16 C11 -1.9840 3.7020 0.8660 C.2 1 noname -0.0201 17 C12 -3.0581 1.5359 1.3818 C.2 1 noname -0.0201 18 N4 2.3760 2.9138 -0.8227 N.3 1 noname -0.0531 19 C13 -3.1587 4.4029 1.2898 C.2 1 noname -0.0253 20 C14 -4.2432 2.1877 1.8152 C.2 1 noname -0.0253 21 C15 3.0031 2.9327 -2.1260 C.3 1 noname 0.0296 22 C16 2.5444 4.0444 0.0677 C.3 1 noname 0.0296 23 C17 -4.2600 3.6182 1.7596 C.2 1 noname -0.0065 24 C18 3.0580 4.3688 -2.7710 C.3 1 noname 0.0600 25 C19 1.9788 5.3143 -0.6484 C.3 1 noname 0.0600 26 N5 -5.3649 4.2563 2.1691 N.3 1 noname -0.1350 27 O3 2.2983 5.4143 -2.0755 O.3 1 noname -0.3786 28 C20 -6.1362 3.7159 3.1223 C.2 1 noname 0.0382 29 O4 -7.1669 4.3111 3.5043 O.2 1 noname -0.2747 30 N6 -5.8027 2.5375 3.6661 N.3 1 noname -0.0587 31 C21 -6.6143 1.9689 4.6691 C.3 1 noname 0.0011 32 C22 -6.0138 0.6343 5.1154 C.3 1 noname -0.0521 33 H1 -0.7270 -3.3102 0.4685 H 1 noname 0.0459 34 H2 -1.5469 -3.3494 -1.2317 H 1 noname 0.0459 35 H3 -3.4188 -2.2908 -1.1231 H 1 noname 0.0433 36 H4 -3.6270 -0.8183 0.0399 H 1 noname 0.0433 37 H5 0.9305 -3.3410 -1.3231 H 1 noname 0.0586 38 H6 0.1508 -1.7419 -1.9550 H 1 noname 0.0586 39 H7 -2.5832 -0.9688 -2.7827 H 1 noname 0.0243 40 H8 -3.6627 0.2340 -2.0369 H 1 noname 0.0243 41 H9 -1.9260 0.2340 -1.6470 H 1 noname 0.0243 42 H10 -1.1361 4.2831 0.5035 H 1 noname 0.0630 43 H11 -3.0370 0.4466 1.4137 H 1 noname 0.0630 44 H12 -3.2126 5.4911 1.2560 H 1 noname 0.0639 45 H13 -5.0997 1.6168 2.1736 H 1 noname 0.0639 46 H14 4.0295 2.6188 -1.9357 H 1 noname 0.0459 47 H15 2.3516 2.3184 -2.7474 H 1 noname 0.0459 48 H16 1.9198 3.8338 0.9358 H 1 noname 0.0459 49 H17 3.6205 4.1695 0.1880 H 1 noname 0.0459 50 H18 4.0924 4.7057 -2.7014 H 1 noname 0.0580 51 H19 2.5730 4.2954 -3.7443 H 1 noname 0.0580 52 H20 0.8921 5.2347 -0.6207 H 1 noname 0.0580 53 H21 2.4738 6.1761 -0.2006 H 1 noname 0.0580 54 H22 -5.6163 5.1445 1.7593 H 1 noname 0.1384 55 H23 -4.9623 2.0900 3.3291 H 1 noname 0.1323 56 H24 -6.5634 2.6621 5.5088 H 1 noname 0.0430 57 H25 -7.5704 1.7668 4.1864 H 1 noname 0.0430 58 H26 -5.9942 0.5907 6.2043 H 1 noname 0.0243 59 H27 -6.6214 -0.1845 4.7299 H 1 noname 0.0243 60 H28 -4.9981 0.5459 4.7299 H 1 noname 0.0243 @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 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 11 1 15 12 15 2 16 13 15 1 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 1 23 18 22 1 24 19 23 2 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 27 1 31 26 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 9 37 1 41 9 38 1 42 10 39 1 43 10 40 1 44 10 41 1 45 16 42 1 46 17 43 1 47 19 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 @SUBSTRUCTURE 1 noname 1