@MOLECULE 50274385 71 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.1371 -5.1455 0.4871 Cl 1 noname -0.0740 2 C1 -0.2689 -3.8842 1.1952 C.2 1 noname 0.0155 3 C2 -0.3282 -3.6387 2.6069 C.2 1 noname -0.0163 4 C3 0.5556 -3.0174 0.4115 C.2 1 noname -0.0183 5 S1 -1.2113 -4.6724 3.7033 S.3 1 noname -0.0653 6 C4 0.3474 -2.5868 3.2770 C.2 1 noname -0.0216 7 C5 1.2691 -1.9645 1.0718 C.2 1 noname -0.0130 8 C6 -2.9018 -4.2619 3.5289 C.2 1 noname -0.0115 9 C7 1.1530 -1.7442 2.4914 C.2 1 noname -0.0479 10 N1 2.0995 -1.1682 0.3107 N.3 1 noname -0.0110 11 N2 -3.8436 -4.7028 4.3701 N.2 1 noname -0.2196 12 N3 -3.4429 -3.5465 2.5331 N.3 1 noname -0.0226 13 C8 2.7548 -0.0801 0.8285 C.2 1 noname 0.0316 14 C9 -5.0196 -4.2792 3.8909 C.2 1 noname 0.0132 15 C10 -4.7678 -3.5510 2.7331 C.2 1 noname -0.0685 16 C11 -2.7523 -2.9124 1.4799 C.3 1 noname -0.0566 17 C12 4.0488 -0.3335 1.3529 C.2 1 noname 0.0133 18 C13 2.0586 1.1452 1.0751 C.2 1 noname -0.0180 19 C14 4.6830 -1.4175 1.0493 C.1 1 noname 0.0710 20 C15 4.6273 0.6220 2.2119 C.2 1 noname 0.0330 21 C16 2.7112 2.0647 1.9785 C.2 1 noname 0.0472 22 C17 0.7775 1.4269 0.5155 C.2 1 noname -0.0271 23 N4 5.2465 -2.3806 0.7796 N.1 1 noname -0.1808 24 N5 3.9316 1.7634 2.4988 N.2 1 noname -0.2650 25 C18 2.0787 3.2714 2.3412 C.2 1 noname -0.0038 26 C19 0.1541 2.6439 0.8787 C.2 1 noname -0.0468 27 C20 0.7950 3.5292 1.7803 C.2 1 noname -0.0250 28 C21 0.1114 4.6841 2.0452 C.2 1 noname -0.0540 29 C22 0.4062 5.5209 3.0290 C.2 1 noname -0.0720 30 C23 -0.3411 6.7082 3.0364 C.3 1 noname -0.0218 31 C24 -0.0265 7.5506 4.2779 C.3 1 noname 0.0018 32 N6 -1.0164 8.6230 4.4631 N.3 1 noname -0.3004 33 C25 -0.4666 9.6512 5.4019 C.3 1 noname 0.0111 34 C26 -2.4157 8.1016 4.6578 C.3 1 noname 0.0111 35 C27 -1.5614 10.3121 6.3049 C.3 1 noname 0.0111 36 C28 -2.8366 8.0628 6.1430 C.3 1 noname 0.0111 37 N7 -2.6255 9.3835 6.8082 N.3 1 noname -0.3010 38 C29 -2.4571 9.1832 8.2466 C.3 1 noname -0.0045 39 C30 -2.5725 10.5287 8.9658 C.3 1 noname -0.0524 40 H1 0.6385 -3.1563 -0.6665 H 1 noname 0.0655 41 H2 0.2515 -2.4323 4.3518 H 1 noname 0.0635 42 H3 1.6835 -0.9265 2.9791 H 1 noname 0.0639 43 H4 2.2332 -1.3909 -0.6654 H 1 noname 0.1342 44 H5 -5.9863 -4.4855 4.3503 H 1 noname 0.0853 45 H6 -5.4942 -3.0610 2.0847 H 1 noname 0.0808 46 H7 -2.3210 -3.6669 0.8220 H 1 noname 0.0436 47 H8 -3.4454 -2.2901 0.9137 H 1 noname 0.0436 48 H9 -1.9568 -2.2901 1.8897 H 1 noname 0.0436 49 H10 5.6130 0.4782 2.6544 H 1 noname 0.0854 50 H11 0.2897 0.7330 -0.1692 H 1 noname 0.0630 51 H12 2.5597 3.9724 3.0235 H 1 noname 0.0651 52 H13 -0.8208 2.8997 0.4637 H 1 noname 0.0629 53 H14 -0.7383 4.9604 1.4209 H 1 noname 0.0625 54 H15 1.1787 5.2611 3.7527 H 1 noname 0.0576 55 H16 0.0016 7.2588 2.1604 H 1 noname 0.0323 56 H17 -1.3794 6.3836 3.1043 H 1 noname 0.0323 57 H18 -0.1351 6.8981 5.1442 H 1 noname 0.0433 58 H19 0.9215 8.0552 4.0912 H 1 noname 0.0433 59 H20 0.2002 9.1017 6.0663 H 1 noname 0.0443 60 H21 -0.0699 10.4383 4.7606 H 1 noname 0.0443 61 H22 -3.0688 8.8245 4.1689 H 1 noname 0.0443 62 H23 -2.3938 7.0674 4.3143 H 1 noname 0.0443 63 H24 -1.0504 10.6582 7.2033 H 1 noname 0.0443 64 H25 -2.0929 11.0230 5.6722 H 1 noname 0.0443 65 H26 -3.9127 7.8904 6.1635 H 1 noname 0.0443 66 H27 -2.1637 7.3681 6.6455 H 1 noname 0.0443 67 H28 -3.2983 8.5672 8.5644 H 1 noname 0.0427 68 H29 -1.4369 8.8243 8.3823 H 1 noname 0.0427 69 H30 -2.5587 10.3669 10.0436 H 1 noname 0.0243 70 H31 -1.7339 11.1649 8.6831 H 1 noname 0.0243 71 H32 -3.5073 11.0128 8.6831 H 1 noname 0.0243 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 15 2 20 17 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 3 25 20 24 2 26 21 25 2 27 21 24 1 28 22 26 1 29 25 27 1 30 26 27 2 31 27 28 1 32 28 29 2 33 29 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 37 1 42 37 38 1 43 38 39 1 44 4 40 1 45 6 41 1 46 9 42 1 47 10 43 1 48 14 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 16 48 1 53 20 49 1 54 22 50 1 55 25 51 1 56 26 52 1 57 28 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 36 65 1 70 36 66 1 71 38 67 1 72 38 68 1 73 39 69 1 74 39 70 1 75 39 71 1 @SUBSTRUCTURE 1 noname 1