@MOLECULE DB06948 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6173 -2.2038 -0.0874 O.3 1 noname -0.2339 2 C1 -1.2100 -1.0746 -0.4946 C.2 1 noname 0.0714 3 C2 0.6249 -1.9233 0.5611 C.3 1 noname 0.0580 4 N1 -2.0746 -0.4885 0.3673 N.2 1 noname -0.2059 5 C3 -0.9848 -0.4929 -1.7597 C.2 1 noname 0.0301 6 C4 1.2667 -3.3003 0.8027 C.3 1 noname -0.0172 7 C5 -2.7082 0.6615 0.0394 C.2 1 noname 0.0725 8 N2 -0.2239 -0.8473 -2.8031 N.3 1 noname -0.0084 9 C6 -1.6660 0.6717 -2.0632 C.2 1 noname 0.1009 10 C7 2.5580 -3.1532 1.6566 C.3 1 noname -0.0482 11 C8 1.4193 -4.0416 -0.5596 C.3 1 noname -0.0482 12 N3 -2.5148 1.2481 -1.1764 N.2 1 noname -0.2038 13 N4 -3.2192 1.3900 1.0548 N.3 1 noname 0.0271 14 C9 -0.4346 0.1055 -3.7337 C.2 1 noname -0.0222 15 N5 -1.3025 1.0446 -3.2949 N.2 1 noname -0.1889 16 C10 3.7253 -4.1394 1.3063 C.3 1 noname -0.0529 17 C11 2.8167 -3.9659 -1.2230 C.3 1 noname -0.0529 18 C12 -2.4411 2.2334 1.8132 C.2 1 noname -0.0304 19 C13 3.9681 -4.3360 -0.2330 C.3 1 noname -0.0533 20 C14 -3.0970 2.9589 2.8588 C.2 1 noname -0.0554 21 C15 -1.0220 2.4002 1.5783 C.2 1 noname -0.0554 22 C16 -2.3352 3.8617 3.6772 C.2 1 noname -0.0623 23 C17 -0.2602 3.2959 2.3883 C.2 1 noname -0.0623 24 C18 -0.9375 4.0100 3.4236 C.2 1 noname -0.0807 25 H1 1.2327 -1.3724 -0.1566 H 1 noname 0.0575 26 H2 0.3787 -1.4757 1.5240 H 1 noname 0.0575 27 H3 0.6183 -3.9329 1.4088 H 1 noname 0.0326 28 H4 0.3772 -1.6559 -2.8730 H 1 noname 0.1539 29 H5 2.9389 -2.1573 1.4305 H 1 noname 0.0270 30 H6 2.2586 -3.4042 2.6741 H 1 noname 0.0270 31 H7 1.2659 -5.0971 -0.3350 H 1 noname 0.0270 32 H8 0.7478 -3.5275 -1.2472 H 1 noname 0.0270 33 H9 -4.2059 1.3021 1.2514 H 1 noname 0.1373 34 H10 0.0370 0.1152 -4.7163 H 1 noname 0.1014 35 H11 4.6315 -3.6720 1.6915 H 1 noname 0.0267 36 H12 3.4116 -5.1129 1.6832 H 1 noname 0.0267 37 H13 2.8222 -4.7314 -1.9989 H 1 noname 0.0267 38 H14 2.9662 -2.9194 -1.4888 H 1 noname 0.0267 39 H15 4.7768 -3.6482 -0.4796 H 1 noname 0.0266 40 H16 4.1078 -5.4095 -0.3601 H 1 noname 0.0266 41 H17 -4.1651 2.8252 3.0301 H 1 noname 0.0639 42 H18 -0.5221 1.8460 0.7839 H 1 noname 0.0639 43 H19 -2.8109 4.4263 4.4791 H 1 noname 0.0623 44 H20 0.8084 3.4307 2.2208 H 1 noname 0.0623 45 H21 -0.3639 4.6966 4.0462 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 6 11 1 11 7 12 2 12 7 13 1 13 8 14 1 14 9 15 1 15 9 12 1 16 10 16 1 17 11 17 1 18 13 18 1 19 14 15 2 20 16 19 1 21 17 19 1 22 18 20 2 23 18 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 23 24 1 28 3 25 1 29 3 26 1 30 6 27 1 31 8 28 1 32 10 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 19 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 23 44 1 48 24 45 1 @SUBSTRUCTURE 1 noname 1