@MOLECULE 125476 68 72 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.5327 0.0589 -6.8041 Cl 1 noname -0.0427 2 C1 -5.3952 -1.4841 -6.1363 C.2 1 noname 0.0284 3 N1 -6.5401 -2.1672 -5.7795 N.2 1 noname -0.2247 4 C2 -4.1032 -2.0479 -5.9552 C.2 1 noname 0.0389 5 C3 -6.5443 -3.4296 -5.2268 C.2 1 noname -0.0075 6 N2 -2.9802 -1.3984 -6.2909 N.3 1 noname 0.0960 7 C4 -4.0919 -3.3507 -5.3921 C.2 1 noname -0.0130 8 C5 -5.2912 -4.0579 -5.0177 C.2 1 noname 0.0059 9 S1 -2.4403 -0.4986 -4.9789 S 1 noname -0.1235 10 N3 -5.3215 -5.3225 -4.5080 N.3 1 noname 0.0143 11 O1 -1.6189 0.7588 -5.5007 O.2 1 noname -0.1906 12 O2 -1.5031 -1.4023 -4.0662 O.2 1 noname -0.1906 13 N4 -3.7993 0.0437 -4.0522 N.3 1 noname 0.0118 14 C6 -4.2156 -6.0148 -4.1653 C.2 1 noname 0.0551 15 C7 -3.3272 0.7465 -2.8603 C.3 1 noname 0.0057 16 C8 -4.6065 -1.1076 -3.6515 C.3 1 noname 0.0057 17 N5 -3.4208 -5.3569 -3.2679 N.2 1 noname -0.2478 18 C9 -3.8110 -7.2190 -4.8138 C.2 1 noname 0.0053 19 C10 -2.1605 -5.7597 -3.0002 C.2 1 noname 0.0138 20 C11 -4.6443 -7.8727 -5.7803 C.2 1 noname 0.0642 21 C12 -2.5042 -7.6738 -4.4812 C.2 1 noname -0.0052 22 C13 -1.6559 -6.9333 -3.6136 C.2 1 noname -0.0312 23 N6 -6.0025 -7.8325 -5.6127 N.2 1 noname -0.2501 24 C14 -4.1653 -8.5770 -6.9237 C.2 1 noname 0.0373 25 C15 -0.2319 -7.3498 -3.4441 C.3 1 noname 0.0338 26 C16 -6.9206 -8.4352 -6.4324 C.2 1 noname 0.0550 27 N7 -2.9492 -8.8080 -7.4321 N.2 1 noname -0.2203 28 C17 -5.1037 -9.1951 -7.7456 C.2 1 noname 0.1148 29 N8 0.7211 -6.7162 -4.4625 N.3 1 noname -0.2919 30 C18 0.2238 -7.3422 -1.9460 C.3 1 noname -0.0453 31 N9 -6.4443 -9.1289 -7.5063 N.2 1 noname -0.2291 32 C19 -8.3530 -8.3388 -6.1667 C.3 1 noname 0.0663 33 C20 -3.1329 -9.5647 -8.5340 C.2 1 noname -0.0476 34 N10 -4.4450 -9.8113 -8.7363 N.3 1 noname 0.0020 35 C21 0.2631 -6.5501 -5.9225 C.3 1 noname 0.0225 36 C22 2.1483 -7.2170 -4.3350 C.3 1 noname 0.0225 37 C23 1.2699 -6.9162 -7.0603 C.3 1 noname 0.0595 38 C24 2.4914 -8.3312 -5.3528 C.3 1 noname 0.0595 39 O3 2.2385 -7.9636 -6.7444 O.3 1 noname -0.3786 40 H1 -7.4898 -3.9064 -4.9684 H 1 noname 0.0857 41 H2 -2.6467 -1.5415 -7.2334 H 1 noname 0.1517 42 H3 -3.1232 -3.8272 -5.2411 H 1 noname 0.0658 43 H4 -6.2158 -5.7729 -4.3764 H 1 noname 0.1358 44 H5 -3.0280 0.0200 -2.1048 H 1 noname 0.0409 45 H6 -2.4734 1.3717 -3.1215 H 1 noname 0.0409 46 H7 -4.1283 1.3717 -2.4660 H 1 noname 0.0409 47 H8 -4.6454 -1.1630 -2.5636 H 1 noname 0.0409 48 H9 -5.6167 -0.9981 -4.0460 H 1 noname 0.0409 49 H10 -4.1592 -2.0199 -4.0460 H 1 noname 0.0409 50 H11 -1.5694 -5.1567 -2.3110 H 1 noname 0.0843 51 H12 -2.1441 -8.6128 -4.9014 H 1 noname 0.0634 52 H13 -0.2168 -8.3957 -3.7507 H 1 noname 0.0515 53 H14 0.3310 -8.3680 -1.5936 H 1 noname 0.0250 54 H15 1.1803 -6.8266 -1.8598 H 1 noname 0.0250 55 H16 -0.5226 -6.8266 -1.3418 H 1 noname 0.0250 56 H17 -8.5228 -8.3273 -5.0900 H 1 noname 0.0312 57 H18 -8.7429 -7.4205 -6.6058 H 1 noname 0.0312 58 H19 -8.8625 -9.1965 -6.6058 H 1 noname 0.0312 59 H20 -2.3294 -9.9280 -9.1747 H 1 noname 0.1013 60 H21 -4.8547 -10.3524 -9.4843 H 1 noname 0.1552 61 H22 -0.5609 -7.2551 -6.0327 H 1 noname 0.0454 62 H23 0.0838 -5.4807 -6.0331 H 1 noname 0.0454 63 H24 2.7820 -6.3663 -4.5854 H 1 noname 0.0454 64 H25 2.2130 -7.6727 -3.3469 H 1 noname 0.0454 65 H26 0.6818 -7.3378 -7.8754 H 1 noname 0.0579 66 H27 1.8838 -6.0320 -7.2319 H 1 noname 0.0579 67 H28 3.5688 -8.4879 -5.2997 H 1 noname 0.0579 68 H29 1.8100 -9.1593 -5.1574 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 17 19 1 20 18 20 1 21 18 21 2 22 19 22 2 23 20 23 2 24 20 24 1 25 21 22 1 26 25 22 1 27 23 26 1 28 24 27 1 29 24 28 2 30 25 29 1 31 25 30 1 32 26 31 2 33 26 32 1 34 27 33 2 35 28 34 1 36 28 31 1 37 29 35 1 38 29 36 1 39 33 34 1 40 35 37 1 41 36 38 1 42 37 39 1 43 38 39 1 44 5 40 1 45 6 41 1 46 7 42 1 47 10 43 1 48 15 44 1 49 15 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 16 49 1 54 19 50 1 55 21 51 1 56 25 52 1 57 30 53 1 58 30 54 1 59 30 55 1 60 32 56 1 61 32 57 1 62 32 58 1 63 33 59 1 64 34 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 38 67 1 72 38 68 1 @SUBSTRUCTURE 1 noname 1