@MOLECULE 50394843 62 65 1 SMALL USER_CHARGES @ATOM 1 S1 5.6315 -3.8691 -1.4803 S 1 noname -0.0620 2 O1 7.0596 -4.2272 -0.8800 O.2 1 noname -0.1933 3 O2 5.7403 -3.7311 -3.0606 O.2 1 noname -0.1933 4 N1 5.0810 -2.3715 -0.8066 N.3 1 noname 0.0093 5 C1 4.4637 -5.1763 -1.0712 C.3 1 noname 0.0604 6 C2 3.6123 -2.2087 -1.0807 C.3 1 noname 0.0164 7 C3 6.0468 -1.2831 -1.1546 C.3 1 noname 0.0164 8 C4 3.2351 -1.0972 -2.1064 C.3 1 noname -0.0358 9 C5 5.3961 0.1208 -1.1145 C.3 1 noname -0.0358 10 C6 4.0952 0.2030 -1.9930 C.3 1 noname -0.0348 11 C7 4.3899 0.7378 -3.4203 C.3 1 noname 0.0126 12 C8 4.9631 2.0929 -3.4071 C.2 1 noname -0.0379 13 C9 4.1130 3.2183 -3.4361 C.2 1 noname 0.0051 14 C10 6.3698 2.2655 -3.3350 C.2 1 noname -0.0084 15 N2 4.6766 4.4525 -3.3630 N.2 1 noname -0.2497 16 C11 6.9611 3.5456 -3.1781 C.2 1 noname 0.0087 17 C12 6.0276 4.6324 -3.2248 C.2 1 noname 0.0537 18 C13 8.3697 3.6811 -2.8940 C.2 1 noname 0.0827 19 N3 6.3595 5.8943 -2.8746 N.3 1 noname 0.0116 20 N4 8.9248 4.9245 -2.7149 N.2 1 noname -0.2173 21 N5 9.1971 2.5841 -2.7898 N.2 1 noname -0.2387 22 C14 6.3361 6.2592 -1.5655 C.2 1 noname -0.0101 23 C15 10.2614 5.0916 -2.5033 C.2 1 noname 0.0964 24 C16 10.5389 2.7246 -2.5832 C.2 1 noname 0.0686 25 C17 6.6839 7.5949 -1.2240 C.2 1 noname 0.0077 26 C18 5.9869 5.3633 -0.4946 C.2 1 noname -0.0265 27 N6 11.0536 3.9819 -2.4591 N.2 1 noname -0.2276 28 N7 10.7837 6.3152 -2.3427 N.3 1 noname -0.0771 29 C19 11.4059 1.5530 -2.4968 C.3 1 noname 0.0696 30 N8 6.6677 7.9545 0.1033 N.2 1 noname -0.2277 31 C20 5.9754 5.7460 0.8683 C.2 1 noname 0.0027 32 C21 6.3356 7.1000 1.1315 C.2 1 noname 0.0326 33 O3 6.3515 7.5503 2.4041 O.3 1 noname -0.2487 34 C22 7.6407 7.3448 2.9629 C.3 1 noname 0.0440 35 H1 4.3836 -5.2660 0.0122 H 1 noname 0.0440 36 H2 3.4864 -4.9344 -1.4890 H 1 noname 0.0440 37 H3 4.8139 -6.1202 -1.4890 H 1 noname 0.0440 38 H4 3.3088 -3.1534 -1.5319 H 1 noname 0.0445 39 H5 3.1857 -1.8984 -0.1268 H 1 noname 0.0445 40 H6 6.8022 -1.3019 -0.3691 H 1 noname 0.0445 41 H7 6.3326 -1.4675 -2.1902 H 1 noname 0.0445 42 H8 3.4575 -1.5150 -3.0883 H 1 noname 0.0283 43 H9 2.2159 -0.8010 -1.8582 H 1 noname 0.0283 44 H10 5.0813 0.2740 -0.0823 H 1 noname 0.0283 45 H11 6.1190 0.7975 -1.5700 H 1 noname 0.0283 46 H12 3.4801 0.9119 -1.4388 H 1 noname 0.0307 47 H13 5.1679 0.1041 -3.8459 H 1 noname 0.0319 48 H14 3.4311 0.8396 -3.9288 H 1 noname 0.0319 49 H15 3.0290 3.1349 -3.5144 H 1 noname 0.0842 50 H16 7.0148 1.3894 -3.4021 H 1 noname 0.0634 51 H17 6.6232 6.5604 -3.5865 H 1 noname 0.1358 52 H18 6.9605 8.3368 -1.9731 H 1 noname 0.0857 53 H19 5.7150 4.3342 -0.7296 H 1 noname 0.0641 54 H20 11.7850 6.4329 -2.2821 H 1 noname 0.1273 55 H21 10.1760 7.1197 -2.2821 H 1 noname 0.1273 56 H22 11.5855 1.3104 -1.4495 H 1 noname 0.0312 57 H23 10.9243 0.7076 -2.9883 H 1 noname 0.0312 58 H24 12.3551 1.7664 -2.9883 H 1 noname 0.0312 59 H25 5.7078 5.0464 1.6603 H 1 noname 0.0667 60 H26 7.5712 7.3559 4.0506 H 1 noname 0.0535 61 H27 8.0301 6.3815 2.6334 H 1 noname 0.0535 62 H28 8.3103 8.1393 2.6334 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 5 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 7 41 1 45 8 42 1 46 8 43 1 47 9 44 1 48 9 45 1 49 10 46 1 50 11 47 1 51 11 48 1 52 13 49 1 53 14 50 1 54 19 51 1 55 25 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 29 58 1 62 31 59 1 63 34 60 1 64 34 61 1 65 34 62 1 @SUBSTRUCTURE 1 noname 1