@MOLECULE 125512 67 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.6548 -7.1785 0.7612 Cl 1 noname -0.0427 2 C1 -2.0467 -5.6257 0.5060 C.2 1 noname 0.0284 3 N1 -0.7529 -5.4720 0.0446 N.2 1 noname -0.2247 4 C2 -2.8749 -4.5008 0.7696 C.2 1 noname 0.0389 5 C3 -0.1706 -4.2463 -0.1938 C.2 1 noname -0.0076 6 N2 -4.1318 -4.6221 1.2180 N.3 1 noname 0.0960 7 C4 -2.2719 -3.2389 0.5226 C.2 1 noname -0.0130 8 C5 -0.9388 -3.0700 0.0446 C.2 1 noname 0.0059 9 S1 -4.1283 -4.6333 2.8980 S 1 noname -0.1235 10 N3 -0.2693 -1.9165 -0.2251 N.3 1 noname 0.0137 11 O1 -5.6137 -4.4430 3.4323 O.2 1 noname -0.1906 12 O2 -3.5519 -6.0211 3.4176 O.2 1 noname -0.1906 13 N4 -3.1346 -3.3405 3.4819 N.3 1 noname 0.0118 14 C6 -0.2705 -0.5428 -0.2594 C.2 1 noname 0.0506 15 C7 -2.9839 -3.4581 4.9313 C.3 1 noname 0.0057 16 C8 -3.7619 -2.0599 3.1595 C.3 1 noname 0.0057 17 N5 1.0390 -0.2786 -0.6354 N.2 1 noname -0.2489 18 C9 -1.1820 0.5513 0.0023 C.2 1 noname 0.0033 19 C10 1.5560 0.9751 -0.7769 C.2 1 noname 0.0095 20 C11 -2.5475 0.7089 0.4953 C.2 1 noname 0.0271 21 C12 -0.6179 1.8201 -0.2331 C.2 1 noname -0.0103 22 C13 0.7117 2.0841 -0.5695 C.2 1 noname -0.0325 23 N6 -3.1403 1.9613 0.6882 N.2 1 noname -0.2618 24 C14 -3.3212 -0.4297 0.8147 C.2 1 noname -0.0088 25 C15 1.1654 3.4987 -0.7577 C.3 1 noname 0.0338 26 C16 -4.4161 2.1935 1.1440 C.2 1 noname 0.0544 27 C17 -4.6391 -0.2215 1.2846 C.2 1 noname 0.0386 28 N7 0.9520 4.0301 -2.1721 N.3 1 noname -0.2919 29 C18 0.7213 4.4580 0.4224 C.3 1 noname -0.0453 30 N8 -5.1207 1.0574 1.4219 N.2 1 noname -0.2517 31 C19 -4.9681 3.5342 1.3155 C.3 1 noname 0.0669 32 N9 -5.4154 -1.2688 1.5947 N.3 1 noname -0.1161 33 C20 1.1833 3.0595 -3.3346 C.3 1 noname 0.0225 34 C21 1.5158 5.3979 -2.3848 C.3 1 noname 0.0225 35 C22 1.9737 3.6009 -4.5951 C.3 1 noname 0.0595 36 C23 2.9124 5.3996 -3.0512 C.3 1 noname 0.0595 37 O3 2.9577 4.6446 -4.3107 O.3 1 noname -0.3786 38 H1 0.8567 -4.2087 -0.5564 H 1 noname 0.0857 39 H2 -4.8528 -4.6851 0.5135 H 1 noname 0.1517 40 H3 -2.8682 -2.3461 0.7112 H 1 noname 0.0658 41 H4 0.6411 -2.2154 -0.5444 H 1 noname 0.1358 42 H5 -2.9550 -4.5117 5.2093 H 1 noname 0.0409 43 H6 -2.0569 -2.9752 5.2406 H 1 noname 0.0409 44 H7 -3.8273 -2.9752 5.4248 H 1 noname 0.0409 45 H8 -4.0175 -1.5381 4.0818 H 1 noname 0.0409 46 H9 -3.0687 -1.4519 2.5782 H 1 noname 0.0409 47 H10 -4.6672 -2.2348 2.5782 H 1 noname 0.0409 48 H11 2.6063 1.0868 -1.0460 H 1 noname 0.0843 49 H12 -1.2765 2.6843 -0.1463 H 1 noname 0.0634 50 H13 -2.9150 -1.4350 0.7025 H 1 noname 0.0679 51 H14 2.2519 3.4243 -0.7128 H 1 noname 0.0515 52 H15 0.4003 3.8602 1.2754 H 1 noname 0.0250 53 H16 1.5620 5.0870 0.7153 H 1 noname 0.0250 54 H17 -0.1039 5.0870 0.0884 H 1 noname 0.0250 55 H18 -5.0595 3.7562 2.3787 H 1 noname 0.0312 56 H19 -4.3055 4.2625 0.8479 H 1 noname 0.0312 57 H20 -5.9514 3.5848 0.8479 H 1 noname 0.0312 58 H21 -6.4106 -1.1426 1.7116 H 1 noname 0.1257 59 H22 -5.0052 -2.1843 1.7116 H 1 noname 0.1257 60 H23 1.8080 2.2738 -2.9097 H 1 noname 0.0454 61 H24 0.1811 2.8247 -3.6933 H 1 noname 0.0454 62 H25 0.8366 5.8807 -3.0875 H 1 noname 0.0454 63 H26 1.6491 5.8106 -1.3848 H 1 noname 0.0454 64 H27 2.5712 2.7736 -4.9781 H 1 noname 0.0579 65 H28 1.2473 4.0935 -5.2414 H 1 noname 0.0579 66 H29 3.1280 6.4302 -3.3332 H 1 noname 0.0579 67 H30 3.5850 4.8663 -2.3793 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 2 29 25 28 1 30 25 29 1 31 26 30 2 32 26 31 1 33 27 32 1 34 27 30 1 35 28 33 1 36 28 34 1 37 33 35 1 38 34 36 1 39 35 37 1 40 36 37 1 41 5 38 1 42 6 39 1 43 7 40 1 44 10 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 16 47 1 51 19 48 1 52 21 49 1 53 24 50 1 54 25 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 31 55 1 59 31 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 33 60 1 64 33 61 1 65 34 62 1 66 34 63 1 67 35 64 1 68 35 65 1 69 36 66 1 70 36 67 1 @SUBSTRUCTURE 1 noname 1