@MOLECULE 71587977 70 71 1 SMALL USER_CHARGES @ATOM 1 O1 5.9935 -7.1070 5.6795 O.3 1 noname -0.2667 2 O2 9.4879 -5.7148 8.3549 O.3 1 noname -0.2667 3 O3 8.4441 -5.7643 5.8712 O.3 1 noname -0.3882 4 O4 1.4980 -12.4731 2.5277 O.2 1 noname -0.2762 5 O5 12.9040 -7.9792 14.7867 O.2 1 noname -0.2762 6 O6 3.2657 -6.5226 2.5750 O.2 1 noname -0.2955 7 O7 8.1090 -5.2297 12.3795 O.2 1 noname -0.2955 8 N1 2.7014 -11.2726 3.9799 N.3 1 noname -0.1408 9 N2 12.5754 -7.2017 12.7031 N.3 1 noname -0.1408 10 C1 7.7160 -6.1263 7.0354 C.3 1 noname 0.1018 11 C2 8.6388 -6.7914 8.0163 C.3 1 noname 0.0817 12 C3 6.8933 -7.3349 6.7506 C.3 1 noname 0.0817 13 C4 10.1923 -6.0734 9.4386 C.2 1 noname 0.0358 14 C5 5.1745 -8.1506 5.2891 C.2 1 noname 0.0358 15 C6 4.2260 -7.8793 4.2478 C.2 1 noname 0.0157 16 C7 9.6997 -5.8272 10.7537 C.2 1 noname 0.0157 17 C8 3.4549 -10.2389 4.4437 C.2 1 noname -0.0219 18 C9 11.8577 -6.8039 11.5988 C.2 1 noname -0.0219 19 C10 3.3440 -8.9368 3.9129 C.2 1 noname 0.0120 20 C11 10.6354 -6.1158 11.7590 C.2 1 noname 0.0120 21 C12 5.2128 -9.4578 5.8868 C.2 1 noname -0.0112 22 C13 11.4943 -6.6112 9.1966 C.2 1 noname -0.0112 23 C14 4.3724 -10.4884 5.4727 C.2 1 noname -0.0094 24 C15 12.3224 -7.0014 10.2775 C.2 1 noname -0.0094 25 C16 10.6545 -7.8352 14.3482 C.3 1 noname 0.0213 26 C17 2.6727 -10.7964 1.4663 C.3 1 noname 0.0213 27 C18 9.9481 -6.6827 15.0773 C.3 1 noname -0.0479 28 C19 3.9330 -11.4375 0.8818 C.3 1 noname -0.0479 29 C20 8.4181 -5.2847 11.1656 C.2 1 noname 0.1060 30 C21 4.0893 -6.6300 3.5135 C.2 1 noname 0.1060 31 C22 2.2793 -11.5154 2.6969 C.2 1 noname 0.1286 32 C23 12.0680 -7.6310 13.9276 C.2 1 noname 0.1286 33 C24 8.5151 -7.0968 15.4180 C.3 1 noname -0.0649 34 C25 4.3401 -10.6935 -0.3916 C.3 1 noname -0.0649 35 C26 7.3455 -4.7082 10.3628 C.3 1 noname -0.0009 36 C27 4.8097 -5.3604 3.7051 C.3 1 noname -0.0009 37 H1 7.1634 -5.2719 7.4260 H 1 noname 0.0649 38 H2 6.3327 -7.6114 7.6436 H 1 noname 0.0600 39 H3 7.5305 -8.1708 6.4618 H 1 noname 0.0600 40 H4 8.0734 -7.0988 8.8960 H 1 noname 0.0600 41 H5 9.1882 -7.6374 7.6034 H 1 noname 0.0600 42 H6 10.4356 -5.7579 12.6671 H 1 noname 0.0647 43 H7 2.5812 -8.7610 3.2598 H 1 noname 0.0647 44 H8 11.8361 -6.7179 8.2129 H 1 noname 0.0650 45 H9 5.8483 -9.7063 6.6575 H 1 noname 0.0650 46 H10 13.2555 -7.4066 10.0847 H 1 noname 0.0640 47 H11 4.4503 -11.4136 5.9206 H 1 noname 0.0640 48 H12 1.8642 -10.8542 0.7375 H 1 noname 0.0361 49 H13 2.8734 -9.7518 1.7042 H 1 noname 0.0361 50 H14 10.0595 -8.1393 13.4871 H 1 noname 0.0361 51 H15 10.6386 -8.6407 15.0824 H 1 noname 0.0361 52 H16 2.4608 -11.9303 4.6552 H 1 noname 0.1370 53 H17 13.5424 -7.2122 12.6161 H 1 noname 0.1370 54 H18 7.8420 -5.3303 5.2312 H 1 noname 0.2106 55 H19 3.7323 -12.4821 0.6439 H 1 noname 0.0268 56 H20 4.7415 -11.3797 1.6106 H 1 noname 0.0268 57 H21 9.9288 -5.8031 14.4338 H 1 noname 0.0268 58 H22 10.4868 -6.4492 15.9957 H 1 noname 0.0268 59 H23 8.0138 -6.2789 15.9354 H 1 noname 0.0230 60 H24 7.9763 -7.3303 14.4997 H 1 noname 0.0230 61 H25 8.5344 -7.9763 16.0616 H 1 noname 0.0230 62 H26 5.2379 -11.1503 -0.8080 H 1 noname 0.0230 63 H27 3.5316 -10.7514 -1.1204 H 1 noname 0.0230 64 H28 4.5407 -9.6489 -0.1537 H 1 noname 0.0230 65 H29 6.4257 -5.2690 10.5288 H 1 noname 0.0313 66 H30 7.1941 -3.6682 10.6519 H 1 noname 0.0313 67 H31 7.6151 -4.7565 9.3078 H 1 noname 0.0313 68 H32 4.6320 -4.9906 4.7149 H 1 noname 0.0313 69 H33 4.4529 -4.6274 2.9816 H 1 noname 0.0313 70 H34 5.8778 -5.5233 3.5606 H 1 noname 0.0313 @BOND 1 1 12 1 2 1 14 1 3 2 11 1 4 2 13 1 5 3 10 1 6 3 54 1 7 4 31 2 8 5 32 2 9 6 30 2 10 7 29 2 11 8 17 1 12 8 31 1 13 8 52 1 14 9 18 1 15 9 32 1 16 9 53 1 17 10 11 1 18 10 12 1 19 10 37 1 20 11 40 1 21 11 41 1 22 12 38 1 23 12 39 1 24 13 16 2 25 13 22 1 26 14 15 2 27 14 21 1 28 15 19 1 29 15 30 1 30 16 20 1 31 16 29 1 32 17 19 2 33 17 23 1 34 18 20 2 35 18 24 1 36 19 43 1 37 20 42 1 38 21 23 2 39 21 45 1 40 22 24 2 41 22 44 1 42 23 47 1 43 24 46 1 44 25 27 1 45 25 32 1 46 25 50 1 47 25 51 1 48 26 28 1 49 26 31 1 50 26 48 1 51 26 49 1 52 27 33 1 53 27 57 1 54 27 58 1 55 28 34 1 56 28 55 1 57 28 56 1 58 29 35 1 59 30 36 1 60 33 59 1 61 33 60 1 62 33 61 1 63 34 62 1 64 34 63 1 65 34 64 1 66 35 65 1 67 35 66 1 68 35 67 1 69 36 68 1 70 36 69 1 71 36 70 1 @SUBSTRUCTURE 1 noname 1