@MOLECULE 178311 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4701 -1.1137 2.2424 O.2 1 noname -0.2883 2 C1 -1.2460 -0.9126 1.0292 C.2 1 noname 0.0383 3 N1 -1.8263 -1.6734 -0.0874 N.3 1 noname -0.0608 4 C2 -0.3543 0.1287 0.4794 C.2 1 noname 0.0420 5 C3 -0.9724 -2.8183 -0.4728 C.3 1 noname 0.0353 6 C4 -3.0476 -1.3511 -0.7141 C.3 1 noname 0.0034 7 C5 0.8638 -0.3239 -0.0968 C.2 1 noname 0.1075 8 C6 -0.6881 1.5288 0.4806 C.2 1 noname 0.0738 9 C7 0.3779 -2.4208 -1.1331 C.3 1 noname 0.0843 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 -0.2253 12 N2 1.7669 0.5994 -0.5295 N.2 1 noname -0.2070 13 N3 0.2920 2.3145 -0.0011 N.2 1 noname -0.2357 14 C9 -1.8994 2.2540 0.9083 C.2 1 noname -0.0278 15 C10 1.1141 -3.6825 -1.5881 C.3 1 noname -0.0342 16 C11 0.0356 -1.5063 -2.3110 C.3 1 noname -0.0342 17 C12 1.5046 1.9310 -0.4658 C.2 1 noname 0.1040 18 C13 -1.9840 3.7020 0.8660 C.2 1 noname -0.0201 19 C14 -3.0581 1.5359 1.3818 C.2 1 noname -0.0201 20 N4 2.3760 2.9138 -0.8227 N.3 1 noname -0.0531 21 C15 -3.1587 4.4029 1.2898 C.2 1 noname -0.0253 22 C16 -4.2432 2.1877 1.8152 C.2 1 noname -0.0253 23 C17 3.0031 2.9327 -2.1260 C.3 1 noname 0.0296 24 C18 2.5444 4.0444 0.0677 C.3 1 noname 0.0296 25 C19 -4.2600 3.6182 1.7596 C.2 1 noname -0.0065 26 C20 3.0580 4.3688 -2.7710 C.3 1 noname 0.0600 27 C21 1.9788 5.3143 -0.6484 C.3 1 noname 0.0600 28 N5 -5.3649 4.2563 2.1691 N.3 1 noname -0.1350 29 O3 2.2983 5.4143 -2.0755 O.3 1 noname -0.3786 30 C22 -6.1362 3.7159 3.1223 C.2 1 noname 0.0382 31 O4 -7.1669 4.3111 3.5043 O.2 1 noname -0.2747 32 N6 -5.8027 2.5375 3.6661 N.3 1 noname -0.0587 33 C23 -6.6143 1.9689 4.6691 C.3 1 noname 0.0011 34 C24 -6.0138 0.6343 5.1154 C.3 1 noname -0.0521 35 H1 -0.7270 -3.3102 0.4685 H 1 noname 0.0465 36 H2 -1.5469 -3.3494 -1.2317 H 1 noname 0.0465 37 H3 -3.4188 -2.2908 -1.1231 H 1 noname 0.0433 38 H4 -3.6270 -0.8183 0.0399 H 1 noname 0.0433 39 H5 -2.5832 -0.9688 -2.7827 H 1 noname 0.0243 40 H6 -3.6627 0.2340 -2.0369 H 1 noname 0.0243 41 H7 -1.9260 0.2340 -1.6470 H 1 noname 0.0243 42 H8 1.4429 -4.2461 -0.7150 H 1 noname 0.0260 43 H9 0.4432 -4.2987 -2.1868 H 1 noname 0.0260 44 H10 1.9806 -3.4017 -2.1868 H 1 noname 0.0260 45 H11 -0.2172 -2.1130 -3.1805 H 1 noname 0.0260 46 H12 -0.8146 -0.8772 -2.0473 H 1 noname 0.0260 47 H13 0.8946 -0.8772 -2.5442 H 1 noname 0.0260 48 H14 -1.1361 4.2831 0.5035 H 1 noname 0.0630 49 H15 -3.0370 0.4466 1.4137 H 1 noname 0.0630 50 H16 -3.2126 5.4911 1.2560 H 1 noname 0.0639 51 H17 -5.0997 1.6168 2.1736 H 1 noname 0.0639 52 H18 4.0295 2.6188 -1.9357 H 1 noname 0.0459 53 H19 2.3516 2.3184 -2.7474 H 1 noname 0.0459 54 H20 1.9198 3.8338 0.9358 H 1 noname 0.0459 55 H21 3.6205 4.1695 0.1880 H 1 noname 0.0459 56 H22 4.0924 4.7057 -2.7014 H 1 noname 0.0580 57 H23 2.5730 4.2954 -3.7443 H 1 noname 0.0580 58 H24 0.8921 5.2347 -0.6207 H 1 noname 0.0580 59 H25 2.4738 6.1761 -0.2006 H 1 noname 0.0580 60 H26 -5.6163 5.1445 1.7593 H 1 noname 0.1384 61 H27 -4.9623 2.0900 3.3291 H 1 noname 0.1323 62 H28 -6.5634 2.6621 5.5088 H 1 noname 0.0430 63 H29 -7.5704 1.7668 4.1864 H 1 noname 0.0430 64 H30 -5.9942 0.5907 6.2043 H 1 noname 0.0243 65 H31 -6.6214 -0.1845 4.7299 H 1 noname 0.0243 66 H32 -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 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 29 1 33 28 30 1 34 30 31 2 35 30 32 1 36 32 33 1 37 33 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 10 39 1 43 10 40 1 44 10 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 16 47 1 51 18 48 1 52 19 49 1 53 21 50 1 54 22 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 26 56 1 60 26 57 1 61 27 58 1 62 27 59 1 63 28 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 34 66 1 @SUBSTRUCTURE 1 noname 1