@MOLECULE 119026001 54 55 1 SMALL USER_CHARGES @ATOM 1 S1 4.5832 2.6782 0.4755 S.3 1 noname -0.0277 2 O1 4.0753 4.1202 -1.6175 O.2 1 noname -0.2806 3 N1 5.7085 -1.1279 -0.2702 N.3 1 noname -0.3029 4 C1 2.3476 4.3518 0.0490 C.3 1 noname 0.0528 5 C2 1.7681 5.2539 -0.9419 C.3 1 noname -0.0414 6 C3 1.4178 3.2576 0.3136 C.2 1 noname -0.0486 7 C4 5.5685 0.1395 0.4451 C.3 1 noname 0.0077 8 C5 4.7556 1.1178 -0.4051 C.3 1 noname 0.0136 9 C6 3.6639 3.7844 -0.4859 C.2 1 noname 0.1318 10 C7 6.4854 -2.0627 0.5423 C.3 1 noname -0.0046 11 C8 4.3841 -1.6907 -0.5284 C.3 1 noname -0.0046 12 C9 0.5549 2.8219 -0.6852 C.2 1 noname -0.0495 13 C10 1.3956 2.6516 1.5644 C.2 1 noname -0.0495 14 C11 0.4517 5.8213 -0.4070 C.3 1 noname -0.0643 15 C12 -0.3524 1.1742 0.8175 C.2 1 noname -0.0401 16 C13 -0.3302 1.7802 -0.4332 C.2 1 noname -0.0453 17 C14 0.5105 1.6099 1.8163 C.2 1 noname -0.0453 18 C15 4.5307 -3.0170 -1.2769 C.3 1 noname -0.0524 19 C16 7.8714 -1.4738 0.8125 C.3 1 noname -0.0524 20 C17 -1.2376 0.1325 1.0694 C.2 1 noname -0.0409 21 C18 -1.2598 -0.4735 2.3202 C.2 1 noname -0.0477 22 C19 -2.1005 -0.3032 0.0706 C.2 1 noname -0.0477 23 C20 -2.1449 -1.5152 2.5721 C.2 1 noname -0.0576 24 C21 -2.9856 -1.3449 0.3226 C.2 1 noname -0.0576 25 C22 -3.0078 -1.9509 1.5733 C.2 1 noname -0.0607 26 H1 2.5365 4.8994 0.9724 H 1 noname 0.0442 27 H2 1.5792 4.7063 -1.8653 H 1 noname 0.0275 28 H3 2.4622 6.0708 -1.1395 H 1 noname 0.0275 29 H4 5.0558 -0.0322 1.3916 H 1 noname 0.0439 30 H5 6.5559 0.5591 0.6376 H 1 noname 0.0439 31 H6 3.7681 0.6982 -0.5976 H 1 noname 0.0398 32 H7 5.2682 1.2895 -1.3516 H 1 noname 0.0398 33 H8 3.8050 -0.9937 -1.1341 H 1 noname 0.0427 34 H9 3.8715 -1.8623 0.4181 H 1 noname 0.0427 35 H10 5.9727 -2.2344 1.4887 H 1 noname 0.0427 36 H11 6.5898 -3.0076 0.0090 H 1 noname 0.0427 37 H12 0.5712 3.2666 -1.6030 H 1 noname 0.0625 38 H13 2.0288 2.9714 2.2973 H 1 noname 0.0625 39 H14 0.0191 6.4948 -1.1469 H 1 noname 0.0231 40 H15 -0.2424 5.0044 -0.2095 H 1 noname 0.0231 41 H16 0.6406 6.3689 0.5163 H 1 noname 0.0231 42 H17 -0.9634 1.4605 -1.1662 H 1 noname 0.0629 43 H18 0.4942 1.1652 2.7341 H 1 noname 0.0629 44 H19 8.4505 -2.1708 1.4182 H 1 noname 0.0243 45 H20 7.7670 -0.5289 1.3458 H 1 noname 0.0243 46 H21 8.3840 -1.3021 -0.1340 H 1 noname 0.0243 47 H22 3.5433 -3.4366 -1.4694 H 1 noname 0.0243 48 H23 5.0433 -2.8453 -2.2234 H 1 noname 0.0243 49 H24 5.1098 -3.7140 -0.6712 H 1 noname 0.0243 50 H25 -0.6266 -0.1538 3.0531 H 1 noname 0.0629 51 H26 -2.0842 0.1415 -0.8472 H 1 noname 0.0629 52 H27 -2.1612 -1.9599 3.4899 H 1 noname 0.0622 53 H28 -3.6188 -1.6647 -0.4104 H 1 noname 0.0622 54 H29 -3.6574 -2.7153 1.7582 H 1 noname 0.0622 @BOND 1 1 8 1 2 1 9 1 3 2 9 2 4 3 7 1 5 3 10 1 6 3 11 1 7 4 5 1 8 4 6 1 9 4 9 1 10 4 26 1 11 5 14 1 12 5 27 1 13 5 28 1 14 6 12 2 15 6 13 1 16 7 8 1 17 7 29 1 18 7 30 1 19 8 31 1 20 8 32 1 21 10 19 1 22 10 35 1 23 10 36 1 24 11 18 1 25 11 33 1 26 11 34 1 27 12 16 1 28 12 37 1 29 13 17 2 30 13 38 1 31 14 39 1 32 14 40 1 33 14 41 1 34 15 16 2 35 15 17 1 36 15 20 1 37 16 42 1 38 17 43 1 39 18 47 1 40 18 48 1 41 18 49 1 42 19 44 1 43 19 45 1 44 19 46 1 45 20 21 2 46 20 22 1 47 21 23 1 48 21 50 1 49 22 24 2 50 22 51 1 51 23 25 2 52 23 52 1 53 24 25 1 54 24 53 1 55 25 54 1 @SUBSTRUCTURE 1 noname 1