@MOLECULE 76970888 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.2482 4.1561 3.5249 O.3 1 noname -0.3917 2 O2 -1.0518 4.5894 -0.0122 O.3 1 noname -0.3745 3 O3 2.2781 1.1281 3.2671 O.3 1 noname -0.3846 4 O4 0.5052 2.3963 -1.6702 O.2 1 noname -0.2821 5 O5 -0.0425 5.0900 -2.3503 O.3 1 noname -0.2769 6 O6 0.2791 0.3465 -1.0353 O.3 1 noname -0.2828 7 O7 4.2709 4.9040 -0.6985 O.2 1 noname -0.2829 8 O8 -0.0032 -1.9561 -0.7207 O.3 1 noname -0.2804 9 O9 3.3204 6.7651 -2.8018 O.2 1 noname -0.2896 10 N1 2.2122 7.0234 0.9125 N.3 1 noname -0.2989 11 C1 1.1382 4.7575 1.1604 C.3 1 noname 0.0512 12 C2 0.4929 2.3392 2.0365 C.3 1 noname 0.0494 13 C3 1.3962 3.6131 2.2111 C.3 1 noname 0.0727 14 C4 0.3402 4.2992 -0.1410 C.3 1 noname 0.1808 15 C5 2.4604 5.5746 0.8702 C.3 1 noname 0.0821 16 C6 0.8572 1.1708 3.0643 C.3 1 noname 0.0972 17 C7 0.4422 1.9009 0.6271 C.2 1 noname 0.0877 18 C8 0.4365 2.8011 -0.4896 C.2 1 noname 0.1343 19 C9 0.8184 4.9259 -1.3632 C.2 1 noname 0.0401 20 C10 0.5893 -0.2327 2.5585 C.2 1 noname -0.0088 21 C11 3.0794 5.2324 -0.5110 C.2 1 noname 0.1464 22 C12 0.3647 0.6139 0.2545 C.2 1 noname 0.0092 23 C13 2.0781 5.3481 -1.5525 C.2 1 noname 0.1229 24 C14 0.1909 1.4932 4.4540 C.3 1 noname -0.0311 25 C15 0.3690 -0.4464 1.1364 C.2 1 noname 0.0108 26 C16 0.6489 -1.3888 3.4309 C.2 1 noname -0.0525 27 C17 3.4573 7.7393 0.6396 C.3 1 noname -0.0129 28 C18 1.7170 7.3944 2.2371 C.3 1 noname -0.0129 29 C19 0.1947 -1.7588 0.6000 C.2 1 noname 0.0238 30 C20 2.4227 5.8969 -2.7482 C.2 1 noname 0.1390 31 C21 0.4561 -2.6878 2.9074 C.2 1 noname -0.0444 32 C22 0.2378 -2.8526 1.5145 C.2 1 noname -0.0245 33 C23 1.7442 5.4719 -3.9691 C.3 1 noname -0.0007 34 H1 0.4756 5.4691 1.6636 H 1 noname 0.0389 35 H2 -0.5344 2.6777 2.2233 H 1 noname 0.0414 36 H3 2.4377 3.2903 2.1487 H 1 noname 0.0612 37 H4 3.2176 5.3889 1.6377 H 1 noname 0.0558 38 H5 -0.8920 1.5334 4.3371 H 1 noname 0.0263 39 H6 0.4503 0.7140 5.1708 H 1 noname 0.0263 40 H7 0.5533 2.4553 4.8162 H 1 noname 0.0263 41 H8 1.8966 4.8795 3.6544 H 1 noname 0.2104 42 H9 -1.1745 5.5540 0.1097 H 1 noname 0.2120 43 H10 2.7252 0.9586 2.4117 H 1 noname 0.2113 44 H11 0.8306 -1.2646 4.4269 H 1 noname 0.0626 45 H12 1.5330 8.4684 2.2685 H 1 noname 0.0394 46 H13 0.7886 6.8607 2.4406 H 1 noname 0.0394 47 H14 2.4600 7.1310 2.9898 H 1 noname 0.0394 48 H15 3.2734 8.8132 0.6710 H 1 noname 0.0394 49 H16 3.8266 7.4626 -0.3479 H 1 noname 0.0394 50 H17 4.2004 7.4758 1.3923 H 1 noname 0.0394 51 H18 -0.7839 5.6545 -2.0467 H 1 noname 0.2179 52 H19 1.0417 -0.2064 -1.3056 H 1 noname 0.2182 53 H20 0.4738 -3.4994 3.5251 H 1 noname 0.0623 54 H21 0.1057 -3.7964 1.1509 H 1 noname 0.0650 55 H22 1.2539 6.3295 -4.4296 H 1 noname 0.0313 56 H23 0.9989 4.7146 -3.7258 H 1 noname 0.0313 57 H24 2.4734 5.0542 -4.6634 H 1 noname 0.0313 58 H25 -0.1008 -2.9152 -0.8967 H 1 noname 0.2182 @BOND 1 13 1 1 2 1 41 1 3 14 2 1 4 2 42 1 5 16 3 1 6 3 43 1 7 4 18 2 8 5 19 1 9 5 51 1 10 6 22 1 11 6 52 1 12 7 21 2 13 8 29 1 14 8 58 1 15 9 30 2 16 15 10 1 17 10 27 1 18 10 28 1 19 11 13 1 20 11 14 1 21 11 15 1 22 11 34 1 23 12 13 1 24 12 16 1 25 12 17 1 26 12 35 1 27 13 36 1 28 14 18 1 29 14 19 1 30 15 21 1 31 15 37 1 32 16 20 1 33 16 24 1 34 17 18 1 35 17 22 2 36 19 23 2 37 20 25 2 38 20 26 1 39 21 23 1 40 22 25 1 41 23 30 1 42 24 38 1 43 24 39 1 44 24 40 1 45 25 29 1 46 26 31 2 47 26 44 1 48 27 48 1 49 27 49 1 50 27 50 1 51 28 45 1 52 28 46 1 53 28 47 1 54 29 32 2 55 30 33 1 56 31 32 1 57 31 53 1 58 32 54 1 59 33 55 1 60 33 56 1 61 33 57 1 @SUBSTRUCTURE 1 noname 1