@MOLECULE 50315740 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 10.9411 -3.9799 0.5529 O.2 1 noname -0.2532 2 C1 11.1858 -5.1492 0.1851 C.2 1 noname 0.1258 3 N1 12.5368 -5.4893 0.0828 N.3 1 noname -0.0994 4 N2 10.0751 -5.9550 -0.0731 N.3 1 noname -0.1229 5 C2 13.4744 -4.5313 0.3599 C.2 1 noname 0.0367 6 C3 8.8482 -5.3772 -0.0250 C.2 1 noname -0.0039 7 N3 14.7639 -4.9888 0.2681 N.2 1 noname -0.2306 8 C4 13.2475 -3.1496 0.7261 C.2 1 noname -0.0020 9 C5 7.8830 -6.3353 0.3739 C.2 1 noname -0.0218 10 C6 8.5435 -3.9891 -0.3096 C.2 1 noname -0.0218 11 C7 15.8960 -4.2258 0.5018 C.2 1 noname 0.0031 12 C8 14.3695 -2.3246 0.9768 C.2 1 noname -0.0347 13 C9 6.5432 -5.8994 0.5077 C.2 1 noname -0.0124 14 C10 7.2170 -3.5624 -0.1650 C.2 1 noname -0.0124 15 C11 15.6833 -2.8728 0.8616 C.2 1 noname -0.0294 16 C12 6.2293 -4.5252 0.2436 C.2 1 noname -0.0180 17 C13 4.8922 -4.0867 0.3647 C.2 1 noname 0.0639 18 N4 4.5998 -2.7784 0.1526 N.2 1 noname -0.2679 19 N5 3.8387 -4.9168 0.6532 N.2 1 noname -0.2572 20 C14 3.3652 -2.2459 0.1572 C.2 1 noname 0.0414 21 C15 2.5725 -4.4396 0.6942 C.2 1 noname 0.0868 22 N6 3.3078 -0.9551 -0.2014 N.3 1 noname -0.0896 23 C16 2.2865 -3.1061 0.4369 C.2 1 noname -0.0393 24 N7 1.4186 -5.0775 0.9372 N.3 1 noname -0.0059 25 C17 3.3754 0.0631 0.8288 C.3 1 noname 0.0281 26 C18 3.4649 -0.7143 -1.6194 C.3 1 noname 0.0281 27 C19 0.9151 -2.9210 0.4956 C.2 1 noname -0.0288 28 C20 0.4124 -4.1840 0.8189 C.2 1 noname -0.1028 29 C21 1.2795 -6.4430 1.2601 C.3 1 noname -0.0410 30 C22 4.1324 1.3284 0.3269 C.3 1 noname 0.0599 31 C23 4.8338 0.0055 -1.7683 C.3 1 noname 0.0599 32 C24 1.1105 -7.2562 -0.0248 C.3 1 noname 0.0138 33 O2 5.0598 1.0637 -0.7785 O.3 1 noname -0.3786 34 N8 0.9664 -8.6721 0.3099 N.3 1 noname -0.3077 35 C25 0.8049 -9.4491 -0.9179 C.3 1 noname -0.0136 36 C26 2.1589 -9.1283 1.0221 C.3 1 noname -0.0136 37 H1 12.8322 -6.4164 -0.1882 H 1 noname 0.1400 38 H2 10.1577 -6.9378 -0.2908 H 1 noname 0.1385 39 H3 12.2430 -2.7350 0.8121 H 1 noname 0.0656 40 H4 8.1612 -7.3706 0.5707 H 1 noname 0.0639 41 H5 9.3026 -3.2748 -0.6284 H 1 noname 0.0639 42 H6 16.8905 -4.6621 0.4086 H 1 noname 0.0839 43 H7 14.2238 -1.2808 1.2549 H 1 noname 0.0624 44 H8 5.7699 -6.6066 0.8077 H 1 noname 0.0630 45 H9 6.9631 -2.5210 -0.3630 H 1 noname 0.0630 46 H10 16.5494 -2.2397 1.0541 H 1 noname 0.0638 47 H11 2.3399 0.3490 1.0131 H 1 noname 0.0459 48 H12 3.9686 -0.3814 1.6280 H 1 noname 0.0459 49 H13 3.5309 -1.6934 -2.0939 H 1 noname 0.0459 50 H14 2.6727 -0.0224 -1.9054 H 1 noname 0.0459 51 H15 0.3611 -1.9975 0.3268 H 1 noname 0.0644 52 H16 -0.6373 -4.4410 0.9614 H 1 noname 0.0792 53 H17 2.2253 -6.7282 1.7208 H 1 noname 0.0486 54 H18 0.3530 -6.5118 1.8301 H 1 noname 0.0486 55 H19 3.3846 2.0003 -0.0944 H 1 noname 0.0580 56 H20 4.7677 1.6651 1.1462 H 1 noname 0.0580 57 H21 5.6060 -0.7356 -1.5620 H 1 noname 0.0580 58 H22 4.8173 0.5229 -2.7275 H 1 noname 0.0580 59 H23 0.1666 -6.9580 -0.4810 H 1 noname 0.0446 60 H24 2.0389 -7.1744 -0.5902 H 1 noname 0.0446 61 H25 0.8360 -10.5127 -0.6815 H 1 noname 0.0394 62 H26 -0.1532 -9.2070 -1.3777 H 1 noname 0.0394 63 H27 1.6115 -9.2070 -1.6098 H 1 noname 0.0394 64 H28 1.9876 -9.0628 2.0966 H 1 noname 0.0394 65 H29 2.3710 -10.1624 0.7504 H 1 noname 0.0394 66 H30 3.0070 -8.4999 0.7504 H 1 noname 0.0394 @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 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 30 33 1 37 31 33 1 38 32 34 1 39 34 35 1 40 34 36 1 41 3 37 1 42 4 38 1 43 8 39 1 44 9 40 1 45 10 41 1 46 11 42 1 47 12 43 1 48 13 44 1 49 14 45 1 50 15 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 35 61 1 66 35 62 1 67 35 63 1 68 36 64 1 69 36 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1