@MOLECULE 178318 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4701 -1.1138 2.2423 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 -0.0875 N.3 1 noname -0.0608 4 C2 -0.3543 0.1286 0.4794 C.2 1 noname 0.0421 5 C3 -0.9724 -2.8183 -0.4729 C.3 1 noname 0.0353 6 C4 -3.0476 -1.3511 -0.7142 C.3 1 noname 0.0034 7 C5 0.8638 -0.3239 -0.0968 C.2 1 noname 0.1075 8 C6 -0.6881 1.5287 0.4806 C.2 1 noname 0.0738 9 C7 0.3780 -2.4208 -1.1331 C.3 1 noname 0.0843 10 C8 -2.7860 -0.3942 -1.8790 C.3 1 noname -0.0519 11 O2 1.2323 -1.6556 -0.2510 O.3 1 noname -0.2253 12 N2 1.7669 0.5994 -0.5294 N.2 1 noname -0.2069 13 N3 0.2920 2.3145 -0.0011 N.2 1 noname -0.2356 14 C9 -1.8994 2.2540 0.9083 C.2 1 noname -0.0256 15 C10 1.1141 -3.6825 -1.5882 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 -0.0196 19 C14 -3.0581 1.5359 1.3817 C.2 1 noname -0.0196 20 N4 2.3760 2.9138 -0.8226 N.3 1 noname -0.0531 21 C15 -3.1588 4.4029 1.2897 C.2 1 noname -0.0228 22 C16 -4.2432 2.1877 1.8151 C.2 1 noname -0.0228 23 C17 3.0032 2.9327 -2.1259 C.3 1 noname 0.0296 24 C18 2.5444 4.0444 0.0678 C.3 1 noname 0.0296 25 C19 -4.2600 3.6182 1.7596 C.2 1 noname -0.0057 26 C20 3.0581 4.3689 -2.7709 C.3 1 noname 0.0600 27 C21 1.9788 5.3143 -0.6483 C.3 1 noname 0.0600 28 N5 -5.3649 4.2562 2.1690 N.3 1 noname -0.1121 29 O3 2.2984 5.4144 -2.0754 O.3 1 noname -0.3786 30 C22 -6.1363 3.7159 3.1223 C.2 1 noname 0.1278 31 O4 -7.1670 4.3111 3.5042 O.2 1 noname -0.2329 32 O5 -5.8002 2.5287 3.6701 O.3 1 noname -0.1906 33 C23 -6.6176 1.9560 4.6802 C.3 1 noname 0.0467 34 H1 -0.7271 -3.3102 0.4684 H 1 noname 0.0465 35 H2 -1.5469 -3.3494 -1.2318 H 1 noname 0.0465 36 H3 -3.4187 -2.2908 -1.1232 H 1 noname 0.0433 37 H4 -3.6270 -0.8183 0.0398 H 1 noname 0.0433 38 H5 -2.5831 -0.9688 -2.7828 H 1 noname 0.0243 39 H6 -3.6627 0.2340 -2.0370 H 1 noname 0.0243 40 H7 -1.9260 0.2340 -1.6471 H 1 noname 0.0243 41 H8 1.4429 -4.2461 -0.7151 H 1 noname 0.0260 42 H9 0.4432 -4.2987 -2.1868 H 1 noname 0.0260 43 H10 1.9806 -3.4017 -2.1868 H 1 noname 0.0260 44 H11 -0.2172 -2.1130 -3.1805 H 1 noname 0.0260 45 H12 -0.8146 -0.8772 -2.0474 H 1 noname 0.0260 46 H13 0.8946 -0.8772 -2.5442 H 1 noname 0.0260 47 H14 -1.1361 4.2831 0.5035 H 1 noname 0.0630 48 H15 -3.0371 0.4466 1.4136 H 1 noname 0.0630 49 H16 -3.2126 5.4910 1.2560 H 1 noname 0.0639 50 H17 -5.0998 1.6168 2.1735 H 1 noname 0.0639 51 H18 4.0295 2.6188 -1.9356 H 1 noname 0.0459 52 H19 2.3517 2.3184 -2.7474 H 1 noname 0.0459 53 H20 1.9198 3.8337 0.9359 H 1 noname 0.0459 54 H21 3.6205 4.1695 0.1881 H 1 noname 0.0459 55 H22 4.0924 4.7057 -2.7013 H 1 noname 0.0580 56 H23 2.5731 4.2954 -3.7443 H 1 noname 0.0580 57 H24 0.8921 5.2347 -0.6206 H 1 noname 0.0580 58 H25 2.4738 6.1761 -0.2005 H 1 noname 0.0580 59 H26 -5.6163 5.1445 1.7592 H 1 noname 0.1395 60 H27 -6.5661 0.8691 4.6165 H 1 noname 0.0536 61 H28 -6.2653 2.2797 5.6596 H 1 noname 0.0536 62 H29 -7.6490 2.2797 4.5399 H 1 noname 0.0536 @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 5 34 1 38 5 35 1 39 6 36 1 40 6 37 1 41 10 38 1 42 10 39 1 43 10 40 1 44 15 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 16 46 1 50 18 47 1 51 19 48 1 52 21 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 24 54 1 58 26 55 1 59 26 56 1 60 27 57 1 61 27 58 1 62 28 59 1 63 33 60 1 64 33 61 1 65 33 62 1 @SUBSTRUCTURE 1 noname 1