@MOLECULE 111628 54 56 1 SMALL USER_CHARGES @ATOM 1 N1 0.3625 -3.2112 6.3225 N.2 1 noname -0.2405 2 C1 0.1629 -2.3391 5.2848 C.2 1 noname 0.0563 3 C2 -0.5841 -3.4496 7.2665 C.2 1 noname 0.0409 4 N2 1.1479 -2.3203 4.3519 N.3 1 noname -0.0900 5 C3 -1.0500 -1.5959 5.1597 C.2 1 noname 0.0226 6 N3 -1.7579 -2.7656 7.1434 N.2 1 noname -0.2612 7 C4 2.2187 -1.3418 4.3753 C.3 1 noname 0.0051 8 C5 1.1910 -3.4593 3.4691 C.3 1 noname 0.0051 9 C6 -1.2676 -0.7417 4.1975 C.1 1 noname -0.0112 10 C7 -2.0240 -1.8611 6.1498 C.2 1 noname 0.0318 11 C8 3.6386 -1.8944 4.0028 C.3 1 noname -0.0336 12 C9 2.4616 -4.3038 3.7825 C.3 1 noname -0.0336 13 C10 -1.4481 0.0389 3.3175 C.1 1 noname -0.0264 14 C11 -3.3107 -1.1721 6.1132 C.3 1 noname 0.0469 15 C12 3.7628 -3.4528 3.9291 C.3 1 noname -0.0206 16 C13 -1.6370 0.8764 2.3721 C.2 1 noname -0.0258 17 C14 -4.3031 -1.9889 5.2832 C.3 1 noname -0.0597 18 C15 4.6845 -3.8092 2.8955 C.2 1 noname -0.0817 19 C16 -0.5458 1.2626 1.5414 C.2 1 noname 0.0130 20 C17 -2.9446 1.4182 2.1574 C.2 1 noname -0.0243 21 C18 5.7794 -4.5039 3.1913 C.2 1 noname -0.0809 22 N4 -0.8023 2.1685 0.5361 N.2 1 noname -0.2633 23 C19 -3.1807 2.3565 1.1061 C.2 1 noname -0.0315 24 C20 6.0350 -4.8944 4.5430 C.3 1 noname -0.0442 25 C21 6.7010 -4.8603 2.1577 C.3 1 noname -0.0442 26 C22 -2.0590 2.7121 0.3023 C.2 1 noname 0.0173 27 N5 -2.2198 3.5879 -0.6990 N.3 1 noname -0.1209 28 H1 -0.4108 -4.1534 8.0806 H 1 noname 0.1062 29 H2 1.9399 -0.6284 3.5998 H 1 noname 0.0435 30 H3 2.2624 -1.0247 5.4172 H 1 noname 0.0435 31 H4 0.3154 -4.0571 3.7224 H 1 noname 0.0435 32 H5 1.2972 -3.0462 2.4660 H 1 noname 0.0435 33 H6 3.8319 -1.5408 2.9900 H 1 noname 0.0286 34 H7 4.2926 -1.5906 4.8202 H 1 noname 0.0286 35 H8 2.2861 -4.7521 4.7604 H 1 noname 0.0286 36 H9 2.6174 -4.9400 2.9113 H 1 noname 0.0286 37 H10 -3.6732 -1.1595 7.1411 H 1 noname 0.0329 38 H11 -3.1338 -0.2346 5.5861 H 1 noname 0.0329 39 H12 4.1967 -3.7551 4.8823 H 1 noname 0.0347 40 H13 -4.9692 -2.5371 5.9494 H 1 noname 0.0234 41 H14 -4.8890 -1.3185 4.6545 H 1 noname 0.0234 42 H15 -3.7580 -2.6929 4.6545 H 1 noname 0.0234 43 H16 4.5479 -3.5426 1.8475 H 1 noname 0.0578 44 H17 0.4639 0.8733 1.6723 H 1 noname 0.0853 45 H18 -3.7694 1.1130 2.8014 H 1 noname 0.0637 46 H19 -4.1685 2.7806 0.9261 H 1 noname 0.0656 47 H20 6.0478 -5.9822 4.6107 H 1 noname 0.0276 48 H21 7.0005 -4.4993 4.8590 H 1 noname 0.0276 49 H22 5.2515 -4.4993 5.1897 H 1 noname 0.0276 50 H23 6.7647 -5.9461 2.0862 H 1 noname 0.0276 51 H24 6.3562 -4.4533 1.2071 H 1 noname 0.0276 52 H25 7.6847 -4.4533 2.3917 H 1 noname 0.0276 53 H26 -3.1441 3.9180 -0.9377 H 1 noname 0.1257 54 H27 -1.4168 3.9180 -1.2150 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 18 21 2 23 19 22 1 24 20 23 2 25 21 24 1 26 21 25 1 27 22 26 2 28 23 26 1 29 26 27 1 30 3 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 14 37 1 40 14 38 1 41 15 39 1 42 17 40 1 43 17 41 1 44 17 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 55 27 53 1 56 27 54 1 @SUBSTRUCTURE 1 noname 1