@MOLECULE 91618161 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 3.5996 3.9435 2.2245 O.3 1 noname -0.3746 2 O2 1.8140 2.2520 -2.9413 O.3 1 noname -0.3847 3 O3 1.0762 2.2119 2.4203 O.2 1 noname -0.2824 4 O4 1.7351 4.3067 4.0342 O.3 1 noname -0.2757 5 O5 1.1409 0.0876 1.3176 O.3 1 noname -0.2829 6 O6 -1.2291 5.4588 0.6375 O.2 1 noname -0.2815 7 O7 1.4772 -2.2347 0.4644 O.3 1 noname -0.2804 8 O8 -1.8585 5.6701 3.2500 O.2 1 noname -0.2871 9 O9 -0.2652 5.6869 9.4206 O.3 1 noname -0.3786 10 N1 1.4406 7.3519 0.4135 N.3 1 noname -0.2990 11 N2 -0.0892 6.4009 4.4874 N.3 1 noname -0.0619 12 N3 -0.0047 6.9959 6.8291 N.3 1 noname -0.2856 13 C1 2.2689 4.9180 0.3996 C.3 1 noname 0.0252 14 C2 2.9152 2.6166 -0.7059 C.3 1 noname 0.0234 15 C3 2.5358 4.1142 -0.9094 C.3 1 noname -0.0346 16 C4 2.2476 4.0904 1.7441 C.3 1 noname 0.1784 17 C5 1.0534 5.9076 0.2073 C.3 1 noname 0.0797 18 C6 2.9116 1.8483 -2.1052 C.3 1 noname 0.0948 19 C7 2.1318 1.9780 0.3741 C.2 1 noname 0.0867 20 C8 1.7673 2.7091 1.5077 C.2 1 noname 0.1336 21 C9 1.4078 4.6900 2.7924 C.2 1 noname 0.0466 22 C10 2.7062 0.3668 -1.9361 C.2 1 noname -0.0089 23 C11 -0.0482 5.5069 1.1007 C.2 1 noname 0.1524 24 C12 1.8225 0.6599 0.3223 C.2 1 noname 0.0086 25 C13 0.2602 5.3260 2.4592 C.2 1 noname 0.1185 26 C14 2.1728 -0.1679 -0.7331 C.2 1 noname 0.0107 27 C15 4.1914 2.2622 -2.9100 C.3 1 noname -0.0312 28 C16 2.9419 -0.5379 -3.0073 C.2 1 noname -0.0525 29 C17 2.5390 7.8136 -0.5077 C.3 1 noname -0.0129 30 C18 0.2571 8.2603 0.2264 C.3 1 noname -0.0129 31 C19 1.9523 -1.5742 -0.6203 C.2 1 noname 0.0238 32 C20 -0.6133 5.8097 3.3839 C.2 1 noname 0.0571 33 C21 2.7040 -1.9156 -2.8735 C.2 1 noname -0.0444 34 C22 2.2117 -2.4313 -1.6814 C.2 1 noname -0.0245 35 C23 -0.8206 6.6479 5.6725 C.3 1 noname 0.0555 36 C24 -1.0860 7.4376 7.7655 C.3 1 noname 0.0231 37 C25 0.9076 5.8618 7.2102 C.3 1 noname 0.0231 38 C26 1.0315 5.6891 8.7489 C.3 1 noname 0.0595 39 C27 -1.4214 6.4160 8.8987 C.3 1 noname 0.0595 40 H1 3.1726 5.4908 0.5771 H 1 noname 0.0362 41 H2 3.9448 2.6305 -0.3261 H 1 noname 0.0387 42 H3 1.6512 4.1282 -1.5378 H 1 noname 0.0279 43 H4 3.3174 4.6438 -1.4487 H 1 noname 0.0279 44 H5 0.6623 5.8601 -0.8128 H 1 noname 0.0557 45 H6 5.0977 1.9890 -2.3696 H 1 noname 0.0263 46 H7 4.2242 1.8084 -3.8957 H 1 noname 0.0263 47 H8 4.2191 3.3379 -3.0972 H 1 noname 0.0263 48 H9 3.8437 4.8435 2.5356 H 1 noname 0.2120 49 H10 1.0024 2.0786 -2.4168 H 1 noname 0.2113 50 H11 3.2759 -0.2263 -3.9166 H 1 noname 0.0626 51 H12 2.7717 8.8572 -0.3111 H 1 noname 0.0394 52 H13 2.2252 7.6979 -1.5446 H 1 noname 0.0394 53 H14 3.4823 7.2783 -0.3906 H 1 noname 0.0394 54 H15 0.5256 9.2959 0.4156 H 1 noname 0.0394 55 H16 -0.5643 8.0413 0.9097 H 1 noname 0.0394 56 H17 -0.1266 8.1688 -0.7943 H 1 noname 0.0394 57 H18 1.3548 4.9192 4.6677 H 1 noname 0.2179 58 H19 0.3025 -0.2815 0.9694 H 1 noname 0.2182 59 H20 2.8815 -2.5542 -3.6461 H 1 noname 0.0623 60 H21 2.0278 -3.4273 -1.5661 H 1 noname 0.0650 61 H22 0.8644 6.5597 4.4668 H 1 noname 0.1327 62 H23 1.4259 -3.1932 0.2665 H 1 noname 0.2182 63 H24 -1.5498 7.4377 5.4914 H 1 noname 0.0604 64 H25 -1.4305 5.7683 5.8786 H 1 noname 0.0604 65 H26 0.5397 4.9355 6.7690 H 1 noname 0.0455 66 H27 1.8816 5.9835 6.7363 H 1 noname 0.0455 67 H28 -1.9895 7.6603 7.1979 H 1 noname 0.0455 68 H29 -0.6903 8.3050 8.2938 H 1 noname 0.0455 69 H30 1.5563 4.7595 8.9691 H 1 noname 0.0579 70 H31 1.5737 6.5593 9.1187 H 1 noname 0.0579 71 H32 -2.1665 5.7063 8.5393 H 1 noname 0.0579 72 H33 -1.9228 6.9336 9.7165 H 1 noname 0.0579 @BOND 1 16 1 1 2 1 48 1 3 18 2 1 4 2 49 1 5 3 20 2 6 4 21 1 7 4 57 1 8 5 24 1 9 5 58 1 10 6 23 2 11 7 31 1 12 7 62 1 13 8 32 2 14 9 38 1 15 9 39 1 16 17 10 1 17 10 29 1 18 10 30 1 19 11 32 1 20 11 35 1 21 11 61 1 22 12 35 1 23 12 36 1 24 12 37 1 25 13 15 1 26 13 16 1 27 13 17 1 28 13 40 1 29 14 15 1 30 14 18 1 31 14 19 1 32 14 41 1 33 15 42 1 34 15 43 1 35 16 20 1 36 16 21 1 37 17 23 1 38 17 44 1 39 18 22 1 40 18 27 1 41 19 20 1 42 19 24 2 43 21 25 2 44 22 26 2 45 22 28 1 46 23 25 1 47 24 26 1 48 25 32 1 49 26 31 1 50 27 45 1 51 27 46 1 52 27 47 1 53 28 33 2 54 28 50 1 55 29 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 30 56 1 61 31 34 2 62 33 34 1 63 33 59 1 64 34 60 1 65 35 63 1 66 35 64 1 67 36 39 1 68 36 67 1 69 36 68 1 70 37 38 1 71 37 65 1 72 37 66 1 73 38 69 1 74 38 70 1 75 39 71 1 76 39 72 1 @SUBSTRUCTURE 1 noname 1