@MOLECULE DB06844 46 50 1 SMALL USER_CHARGES @ATOM 1 S1 5.2104 -8.0235 0.7411 S 1 noname -0.0977 2 O1 5.0125 -7.1174 2.0568 O.2 1 noname -0.1947 3 O2 6.3326 -7.3565 -0.1977 O.2 1 noname -0.1947 4 N1 3.7054 -8.0716 -0.0794 N.3 1 noname 0.1037 5 C1 5.8400 -9.5880 1.2277 C.2 1 noname -0.0149 6 C2 2.9847 -6.9718 -0.4417 C.2 1 noname 0.0337 7 C3 5.6325 -10.8834 0.6282 C.2 1 noname 0.0119 8 C4 6.6667 -9.3388 2.3529 C.2 1 noname 0.0119 9 N2 1.7837 -7.2196 -1.0661 N.2 1 noname -0.2440 10 C5 3.3975 -5.6170 -0.2009 C.2 1 noname -0.0136 11 C6 6.2795 -11.9892 1.2532 C.2 1 noname -0.0425 12 C7 7.2754 -10.4342 2.9593 C.2 1 noname -0.0425 13 C8 0.9008 -6.2426 -1.4679 C.2 1 noname -0.0032 14 C9 2.5174 -4.5997 -0.6024 C.2 1 noname -0.0408 15 C10 7.0802 -11.7537 2.4181 C.2 1 noname -0.0021 16 C11 1.2776 -4.8983 -1.2234 C.2 1 noname -0.0431 17 N3 7.6812 -12.8482 2.9903 N.3 1 noname -0.1374 18 C12 8.3551 -12.8210 4.2393 C.3 1 noname 0.0313 19 C13 8.9782 -14.0610 4.5249 C.2 1 noname 0.1013 20 C14 8.4201 -15.0019 5.4397 C.2 1 noname 0.1315 21 C15 10.2095 -14.4477 4.1149 C.2 1 noname 0.0639 22 O3 7.3228 -14.9572 6.0367 O.2 1 noname -0.2588 23 N4 9.4012 -15.9778 5.4995 N.2 1 noname -0.1578 24 C16 11.2359 -13.9053 3.3109 C.2 1 noname 0.0650 25 C17 10.4181 -15.6736 4.7402 C.2 1 noname 0.0438 26 S2 11.5142 -12.4358 2.3917 S.3 1 noname -0.1838 27 C18 12.4452 -14.6111 3.1108 C.2 1 noname 0.0581 28 C19 11.6060 -16.4198 4.5455 C.2 1 noname 0.0054 29 C20 13.1438 -12.7844 1.8012 C.2 1 noname 0.0704 30 N5 13.3950 -14.0094 2.3300 N.2 1 noname -0.2052 31 C21 12.6223 -15.8792 3.7171 C.2 1 noname 0.0108 32 H1 3.1642 -8.8636 -0.3955 H 1 noname 0.1522 33 H2 5.0137 -11.0206 -0.2586 H 1 noname 0.0639 34 H3 6.8298 -8.3333 2.7409 H 1 noname 0.0639 35 H4 4.3481 -5.3688 0.2713 H 1 noname 0.0656 36 H5 6.1643 -12.9946 0.8484 H 1 noname 0.0639 37 H6 7.8930 -10.2622 3.8408 H 1 noname 0.0639 38 H7 -0.0379 -6.5164 -1.9495 H 1 noname 0.0839 39 H8 2.8011 -3.5617 -0.4293 H 1 noname 0.0624 40 H9 0.6091 -4.0883 -1.5150 H 1 noname 0.0638 41 H10 7.6253 -13.7116 2.4692 H 1 noname 0.1285 42 H11 9.1586 -12.0915 4.1384 H 1 noname 0.0484 43 H12 7.5862 -12.6833 4.9996 H 1 noname 0.0484 44 H13 11.7354 -17.3907 5.0238 H 1 noname 0.0646 45 H14 13.9026 -12.3020 1.1850 H 1 noname 0.0959 46 H15 13.5415 -16.4395 3.5460 H 1 noname 0.0646 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 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 15 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 25 1 27 23 25 2 28 24 26 1 29 24 27 2 30 25 28 1 31 26 29 1 32 27 30 1 33 27 31 1 34 28 31 2 35 29 30 2 36 4 32 1 37 7 33 1 38 8 34 1 39 10 35 1 40 11 36 1 41 12 37 1 42 13 38 1 43 14 39 1 44 16 40 1 45 17 41 1 46 18 42 1 47 18 43 1 48 28 44 1 49 29 45 1 50 31 46 1 @SUBSTRUCTURE 1 noname 1