@MOLECULE 90479191 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 2.2820 2.4819 0.8344 O.3 1 noname -0.2036 2 O2 1.5651 4.2191 -0.5615 O.2 1 noname -0.2558 3 N1 0.9247 -1.1883 0.7915 N.3 1 noname -0.3002 4 N2 3.2203 5.7695 3.4211 N.3 1 noname -0.0226 5 C1 -0.2519 -0.2992 0.7047 C.3 1 noname 0.0121 6 C2 1.6422 -0.9411 -0.4741 C.3 1 noname 0.0121 7 C3 -0.7542 -0.5312 -0.7358 C.3 1 noname -0.0359 8 C4 0.4996 -0.9972 -1.5091 C.3 1 noname -0.0359 9 C5 0.2274 1.1598 0.9848 C.3 1 noname -0.0103 10 C6 2.3648 0.4370 -0.3706 C.3 1 noname -0.0103 11 C7 1.4302 1.6008 0.0826 C.3 1 noname 0.0706 12 C8 0.4811 -2.5807 0.8363 C.3 1 noname -0.0127 13 C9 2.0885 3.8558 0.5139 C.2 1 noname 0.0973 14 C10 2.5394 4.8141 1.5196 C.2 1 noname 0.0121 15 C11 2.3655 6.1804 1.3886 C.2 1 noname -0.0095 16 C12 3.0462 4.5785 2.8060 C.2 1 noname -0.0488 17 C13 2.8446 6.7556 2.5742 C.2 1 noname -0.0726 18 C14 1.6783 6.9459 0.3791 C.2 1 noname -0.0329 19 C15 2.7733 8.1665 2.8082 C.2 1 noname -0.0423 20 C16 1.4908 8.3195 0.6645 C.2 1 noname -0.0530 21 C17 2.0490 8.9210 1.8373 C.2 1 noname -0.0510 22 H1 -1.0161 -0.5844 1.4273 H 1 noname 0.0468 23 H2 2.3807 -1.7175 -0.6684 H 1 noname 0.0468 24 H3 -1.4987 -1.3273 -0.7373 H 1 noname 0.0283 25 H4 -1.1710 0.3991 -1.1218 H 1 noname 0.0283 26 H5 0.3602 -2.0260 -1.8411 H 1 noname 0.0283 27 H6 0.8011 -0.3068 -2.2969 H 1 noname 0.0283 28 H7 -0.6050 1.8491 0.8431 H 1 noname 0.0309 29 H8 0.5546 1.1828 2.0242 H 1 noname 0.0309 30 H9 2.8136 0.6851 -1.3325 H 1 noname 0.0309 31 H10 3.1408 0.3200 0.3858 H 1 noname 0.0309 32 H11 1.0157 2.0178 -0.8452 H 1 noname 0.0611 33 H12 1.3492 -3.2367 0.9003 H 1 noname 0.0394 34 H13 -0.1537 -2.7319 1.7093 H 1 noname 0.0394 35 H14 -0.0829 -2.8116 -0.0675 H 1 noname 0.0394 36 H15 3.2489 3.6636 3.2091 H 1 noname 0.0797 37 H16 3.5588 5.8964 4.3212 H 1 noname 0.1522 38 H17 1.3473 6.5234 -0.4883 H 1 noname 0.0629 39 H18 3.2126 8.6046 3.6178 H 1 noname 0.0642 40 H19 0.9461 8.8932 0.0206 H 1 noname 0.0622 41 H20 1.9249 9.9227 1.9840 H 1 noname 0.0623 @BOND 1 1 11 1 2 1 13 1 3 2 13 2 4 3 5 1 5 3 6 1 6 3 12 1 7 4 16 1 8 4 17 1 9 4 37 1 10 5 7 1 11 5 9 1 12 5 22 1 13 6 8 1 14 6 10 1 15 6 23 1 16 7 8 1 17 7 24 1 18 7 25 1 19 8 26 1 20 8 27 1 21 9 11 1 22 9 28 1 23 9 29 1 24 10 11 1 25 10 30 1 26 10 31 1 27 11 32 1 28 12 33 1 29 12 34 1 30 12 35 1 31 13 14 1 32 14 15 1 33 14 16 2 34 15 17 1 35 15 18 2 36 16 36 1 37 17 19 2 38 18 20 1 39 18 38 1 40 19 21 1 41 19 39 1 42 20 21 2 43 20 40 1 44 21 41 1 @SUBSTRUCTURE 1 noname 1