@MOLECULE 50328606 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 3.2730 1.2323 0.3741 O.2 1 noname -0.2788 2 C1 2.0239 1.1306 0.3038 C.2 1 noname 0.0941 3 N1 1.2956 -0.0158 0.6031 N.3 1 noname -0.1261 4 C2 1.4253 2.3172 -0.1463 C.2 1 noname 0.0484 5 C3 -0.0959 -0.0422 0.3568 C.2 1 noname 0.0121 6 C4 2.0456 -1.1114 1.2042 C.3 1 noname 0.0240 7 C5 0.0395 2.3580 -0.3053 C.2 1 noname 0.0012 8 C6 -0.9770 -1.1753 0.3313 C.2 1 noname 0.0132 9 C7 -0.7106 1.1990 -0.0460 C.2 1 noname 0.0074 10 C8 3.0136 -1.8800 0.2790 C.3 1 noname 0.0113 11 C9 -2.3939 -1.0069 0.0615 C.2 1 noname 0.0396 12 C10 -0.4902 -2.4860 0.3567 C.2 1 noname -0.0125 13 C11 -2.0917 1.3449 -0.2663 C.2 1 noname 0.0086 14 N2 3.6782 -2.9372 1.0393 N.3 1 noname -0.3080 15 N3 -2.8783 0.2440 -0.1834 N.2 1 noname -0.2463 16 C12 -3.3152 -2.0972 -0.0583 C.2 1 noname -0.0085 17 C13 -1.2870 -3.6219 0.0492 C.2 1 noname -0.0334 18 C14 4.5948 -3.6649 0.1632 C.3 1 noname -0.0136 19 C15 4.4286 -2.3441 2.1451 C.3 1 noname -0.0136 20 C16 -2.7105 -3.3918 -0.0765 C.2 1 noname -0.0287 21 C17 -0.5633 -4.8696 -0.2658 C.2 1 noname -0.0129 22 C18 -1.2006 -5.9929 -0.8841 C.2 1 noname 0.0035 23 C19 0.8599 -5.0167 -0.0937 C.2 1 noname -0.0214 24 N4 -0.5053 -7.1198 -1.2460 N.2 1 noname -0.2447 25 C20 1.6106 -6.1373 -0.4873 C.2 1 noname 0.0063 26 C21 0.8468 -7.2284 -1.0563 C.2 1 noname 0.0246 27 C22 3.0314 -6.1940 -0.3062 C.2 1 noname -0.0398 28 C23 1.5143 -8.4378 -1.4066 C.2 1 noname -0.0164 29 C24 3.6631 -7.4160 -0.6595 C.2 1 noname -0.0589 30 C25 2.9247 -8.5178 -1.1893 C.2 1 noname -0.0523 31 H1 2.0295 3.1966 -0.3696 H 1 noname 0.0675 32 H2 2.6633 -0.6253 1.9594 H 1 noname 0.0453 33 H3 1.2772 -1.8237 1.5046 H 1 noname 0.0453 34 H4 -0.4482 3.2784 -0.6262 H 1 noname 0.0631 35 H5 2.4157 -2.3886 -0.4773 H 1 noname 0.0443 36 H6 3.8018 -1.1902 -0.0225 H 1 noname 0.0443 37 H7 0.5558 -2.6285 0.6280 H 1 noname 0.0636 38 H8 -2.5499 2.3059 -0.5000 H 1 noname 0.0846 39 H9 -4.3932 -1.9528 -0.1302 H 1 noname 0.0645 40 H10 5.3049 -4.2287 0.7682 H 1 noname 0.0394 41 H11 4.0280 -4.3513 -0.4659 H 1 noname 0.0394 42 H12 5.1349 -2.9573 -0.4659 H 1 noname 0.0394 43 H13 4.8492 -3.1361 2.7648 H 1 noname 0.0394 44 H14 5.2345 -1.7271 1.7476 H 1 noname 0.0394 45 H15 3.7616 -1.7271 2.7472 H 1 noname 0.0394 46 H16 -3.3713 -4.2508 -0.1926 H 1 noname 0.0629 47 H17 -2.2710 -5.9898 -1.0901 H 1 noname 0.0846 48 H18 1.4188 -4.2075 0.3764 H 1 noname 0.0636 49 H19 3.6028 -5.3503 0.0808 H 1 noname 0.0629 50 H20 0.9621 -9.2775 -1.8285 H 1 noname 0.0645 51 H21 4.7401 -7.5103 -0.5207 H 1 noname 0.0622 52 H22 3.4498 -9.4412 -1.4335 H 1 noname 0.0623 @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 5 8 1 8 5 9 2 9 6 10 1 10 7 9 1 11 8 11 1 12 8 12 2 13 9 13 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 17 1 18 13 15 2 19 14 18 1 20 14 19 1 21 16 20 1 22 17 21 1 23 17 20 2 24 21 22 1 25 21 23 2 26 22 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 25 26 1 31 26 28 2 32 27 29 1 33 28 30 1 34 29 30 2 35 4 31 1 36 6 32 1 37 6 33 1 38 7 34 1 39 10 35 1 40 10 36 1 41 12 37 1 42 13 38 1 43 16 39 1 44 18 40 1 45 18 41 1 46 18 42 1 47 19 43 1 48 19 44 1 49 19 45 1 50 20 46 1 51 22 47 1 52 23 48 1 53 27 49 1 54 28 50 1 55 29 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1