@MOLECULE pirlimycin 57 58 0 0 0 SMALL GASTEIGER @ATOM 1 CL 0.2501 2.6245 -0.1010 Cl 1 UNL1111111111 -0.2265 2 S 4.1078 1.4433 -1.2206 S.3 1 UNL1111111111 -0.0138 3 O 2.6915 0.4292 0.8553 O.3 1 UNL1111111111 -0.4236 4 O 2.0651 -2.2222 1.3635 O.3 1 UNL1111111111 -0.5355 5 O 3.6763 -3.2822 -0.5421 O.3 1 UNL1111111111 -0.5181 6 O 5.4802 -1.0689 -0.9325 O.3 1 UNL1111111111 -0.5048 7 O -1.9749 -1.0558 1.7386 O.2 1 UNL1111111111 -0.5268 8 N -0.7710 -0.2105 0.0160 N.am 1 UNL1111111111 -0.6075 9 N -3.6230 -2.2780 -0.2119 N.3 1 UNL1111111111 -0.5195 10 C 1.6639 -0.1946 0.0942 C.3 1 UNL1111111111 0.0166 11 C 0.3628 0.1083 0.8839 C.3 1 UNL1111111111 0.0404 12 C 1.9734 -1.6963 0.0586 C.3 1 UNL1111111111 0.0423 13 C -5.4244 0.0062 -0.8023 C.3 1 UNL1111111111 -0.0825 14 C 3.3280 -1.9276 -0.6463 C.3 1 UNL1111111111 0.0851 15 C -3.1082 -0.9064 -0.3878 C.3 1 UNL1111111111 -0.0319 16 C -4.1164 0.2028 -0.0195 C.3 1 UNL1111111111 -0.3373 17 C 4.4328 -1.0641 0.0083 C.3 1 UNL1111111111 0.0446 18 C -5.9674 -1.4098 -0.5392 C.3 1 UNL1111111111 -0.3363 19 C 3.9774 0.3850 0.2953 C.3 1 UNL1111111111 0.0030 20 C 0.3336 1.5725 1.3606 C.3 1 UNL1111111111 -0.0036 21 C -4.9051 -2.4578 -0.9195 C.3 1 UNL1111111111 -0.1025 22 C -1.9196 -0.7503 0.5670 C.2 1 UNL1111111111 0.5723 23 C -6.4709 1.0552 -0.3871 C.3 1 UNL1111111111 -0.2711 24 C -0.8611 1.8943 2.2248 C.3 1 UNL1111111111 -0.4698 25 C -6.1056 2.4524 -0.8868 C.3 1 UNL1111111111 -0.4353 26 C 3.6305 3.0674 -0.5499 C.3 1 UNL1111111111 -0.4926 27 H 1.6240 0.2380 -0.9310 H 1 UNL1111111111 0.1642 28 H 0.3171 -0.5595 1.8001 H 1 UNL1111111111 0.2061 29 H 1.1565 -2.2997 -0.4009 H 1 UNL1111111111 0.1811 30 H -5.2164 0.1158 -1.8933 H 1 UNL1111111111 0.1361 31 H 3.2884 -1.7549 -1.7468 H 1 UNL1111111111 0.1749 32 H -2.8019 -0.8040 -1.4604 H 1 UNL1111111111 0.1566 33 H -3.6865 1.1976 -0.2332 H 1 UNL1111111111 0.1482 34 H -4.3202 0.1846 1.0695 H 1 UNL1111111111 0.1615 35 H 4.7822 -1.5473 0.9498 H 1 UNL1111111111 0.1332 36 H -6.8911 -1.5819 -1.1185 H 1 UNL1111111111 0.1421 37 H -6.2495 -1.5195 0.5237 H 1 UNL1111111111 0.1470 38 H 4.5763 0.8428 1.1172 H 1 UNL1111111111 0.1551 39 H 1.2904 1.8514 1.8562 H 1 UNL1111111111 0.1646 40 H -0.7550 0.1567 -0.9235 H 1 UNL1111111111 0.3197 41 H -4.7037 -2.4208 -2.0132 H 1 UNL1111111111 0.1415 42 H -5.2727 -3.4842 -0.7022 H 1 UNL1111111111 0.1410 43 H -3.7116 -2.4997 0.7842 H 1 UNL1111111111 0.2754 44 H -7.4621 0.7680 -0.7885 H 1 UNL1111111111 0.1361 45 H -6.5869 1.0635 0.7131 H 1 UNL1111111111 0.1404 46 H 2.5223 -1.5881 1.9600 H 1 UNL1111111111 0.3227 47 H -0.9104 1.2254 3.1003 H 1 UNL1111111111 0.1781 48 H -0.8361 2.9259 2.6007 H 1 UNL1111111111 0.1626 49 H -1.8162 1.7643 1.6948 H 1 UNL1111111111 0.1690 50 H 3.4444 -3.6283 0.3522 H 1 UNL1111111111 0.3261 51 H -5.1732 2.8141 -0.4387 H 1 UNL1111111111 0.1454 52 H -5.9789 2.4708 -1.9749 H 1 UNL1111111111 0.1423 53 H -6.8887 3.1777 -0.6366 H 1 UNL1111111111 0.1422 54 H 6.3130 -0.7381 -0.5352 H 1 UNL1111111111 0.3119 55 H 2.9957 3.5843 -1.2816 H 1 UNL1111111111 0.1759 56 H 4.5107 3.6884 -0.3571 H 1 UNL1111111111 0.1617 57 H 3.0538 2.9859 0.3779 H 1 UNL1111111111 0.1718 @BOND 1 1 20 1 2 2 19 1 3 2 26 1 4 3 10 1 5 3 19 1 6 4 12 1 7 4 46 1 8 5 14 1 9 5 50 1 10 6 17 1 11 6 54 1 12 7 22 2 13 8 11 1 14 8 22 am 15 8 40 1 16 9 15 1 17 9 21 1 18 9 43 1 19 10 11 1 20 10 12 1 21 10 27 1 22 11 20 1 23 11 28 1 24 12 14 1 25 12 29 1 26 13 16 1 27 13 18 1 28 13 23 1 29 13 30 1 30 14 17 1 31 14 31 1 32 15 16 1 33 15 22 1 34 15 32 1 35 16 33 1 36 16 34 1 37 17 19 1 38 17 35 1 39 18 21 1 40 18 36 1 41 18 37 1 42 19 38 1 43 20 24 1 44 20 39 1 45 21 41 1 46 21 42 1 47 23 25 1 48 23 44 1 49 23 45 1 50 24 47 1 51 24 48 1 52 24 49 1 53 25 51 1 54 25 52 1 55 25 53 1 56 26 55 1 57 26 56 1 58 26 57 1