@MOLECULE 222555 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 2.6537 1.4928 3.4809 O.2 1 noname -0.2544 2 C1 3.4504 0.5981 3.8377 C.2 1 noname 0.1200 3 N1 3.3282 -0.6427 3.3467 N.3 1 noname -0.1237 4 N2 4.4266 0.8798 4.7113 N.3 1 noname -0.1265 5 C2 2.3540 -0.9238 2.4749 C.2 1 noname -0.0049 6 C3 4.5488 2.1205 5.2024 C.2 1 noname -0.0215 7 C4 2.6003 -1.9492 1.5131 C.2 1 noname -0.0221 8 C5 1.1361 -0.1820 2.5686 C.2 1 noname -0.0221 9 C6 5.5615 2.4127 6.1086 C.2 1 noname -0.0346 10 C7 3.6629 3.1154 4.8056 C.2 1 noname -0.0346 11 C8 1.5599 -2.2563 0.5963 C.2 1 noname -0.0135 12 C9 0.1075 -0.5002 1.6473 C.2 1 noname -0.0135 13 C10 5.6882 3.6998 6.6180 C.2 1 noname -0.0540 14 C11 3.7897 4.4025 5.3150 C.2 1 noname -0.0540 15 C12 0.3168 -1.5381 0.6685 C.2 1 noname -0.0183 16 C13 4.8023 4.6947 6.2212 C.2 1 noname -0.0606 17 C14 -0.7209 -1.8355 -0.2595 C.2 1 noname 0.0561 18 N3 -1.9313 -1.2144 -0.1894 N.2 1 noname -0.2219 19 N4 -0.5823 -2.6975 -1.3066 N.2 1 noname -0.2390 20 C15 -2.9532 -1.3799 -1.0669 C.2 1 noname 0.0717 21 C16 -1.5591 -2.9206 -2.2280 C.2 1 noname 0.0526 22 N5 -3.9989 -0.5287 -0.9011 N.3 1 noname -0.0804 23 C17 -2.8146 -2.2793 -2.1487 C.2 1 noname 0.0483 24 C18 -1.3175 -3.9788 -3.2150 C.3 1 noname 0.0438 25 C19 -5.1559 -0.9023 -0.1127 C.3 1 noname 0.0282 26 C20 -3.7797 0.8174 -1.3799 C.3 1 noname 0.0282 27 O2 -3.8055 -2.5072 -3.0368 O.3 1 noname -0.2563 28 N6 -1.1798 -5.2765 -2.5459 N.3 1 noname -0.2928 29 C21 -5.6618 0.2771 0.7818 C.3 1 noname 0.0599 30 C22 -3.7967 1.7638 -0.1444 C.3 1 noname 0.0599 31 C23 -3.6931 -1.5919 -4.1167 C.3 1 noname 0.0508 32 C24 -0.6120 -6.2910 -3.4925 C.3 1 noname 0.0223 33 C25 -2.3803 -5.6046 -1.6854 C.3 1 noname 0.0223 34 O3 -4.7208 1.3884 0.9278 O.3 1 noname -0.3786 35 C26 -4.8161 -1.8503 -5.1232 C.3 1 noname -0.0410 36 C27 -1.2088 -7.7086 -3.2200 C.3 1 noname 0.0595 37 C28 -3.3182 -6.5888 -2.4137 C.3 1 noname 0.0595 38 O4 -2.6429 -7.7694 -2.9208 O.3 1 noname -0.3786 39 H1 3.9710 -1.3668 3.6339 H 1 noname 0.1385 40 H2 5.0703 0.1569 4.9997 H 1 noname 0.1385 41 H3 3.5516 -2.4802 1.4799 H 1 noname 0.0639 42 H4 0.9967 0.5989 3.3162 H 1 noname 0.0639 43 H5 6.2562 1.6326 6.4198 H 1 noname 0.0639 44 H6 2.8688 2.8863 4.0949 H 1 noname 0.0639 45 H7 1.7134 -3.0330 -0.1529 H 1 noname 0.0630 46 H8 -0.8340 0.0471 1.6911 H 1 noname 0.0630 47 H9 6.4823 3.9289 7.3287 H 1 noname 0.0623 48 H10 3.0950 5.1827 5.0038 H 1 noname 0.0623 49 H11 4.9017 5.7040 6.6206 H 1 noname 0.0622 50 H12 -2.2141 -4.0401 -3.8318 H 1 noname 0.0498 51 H13 -0.3534 -3.7617 -3.6750 H 1 noname 0.0498 52 H14 -5.9340 -1.1181 -0.8449 H 1 noname 0.0459 53 H15 -4.7984 -1.6897 0.5508 H 1 noname 0.0459 54 H16 -2.7759 0.8244 -1.8045 H 1 noname 0.0459 55 H17 -4.6386 1.0556 -2.0073 H 1 noname 0.0459 56 H18 -6.5192 0.7161 0.2718 H 1 noname 0.0580 57 H19 -5.7716 -0.1165 1.7923 H 1 noname 0.0580 58 H20 -2.8109 1.6948 0.3155 H 1 noname 0.0580 59 H21 -4.1690 2.7268 -0.4938 H 1 noname 0.0580 60 H22 -3.8515 -0.6059 -3.6798 H 1 noname 0.0569 61 H23 -2.7452 -1.8279 -4.6004 H 1 noname 0.0569 62 H24 -0.9448 -5.9871 -4.4850 H 1 noname 0.0454 63 H25 0.4532 -6.3415 -3.2666 H 1 noname 0.0454 64 H26 -1.9933 -6.1258 -0.8098 H 1 noname 0.0454 65 H27 -2.9320 -4.6723 -1.5651 H 1 noname 0.0454 66 H28 -5.7416 -2.0632 -4.5883 H 1 noname 0.0254 67 H29 -4.9528 -0.9685 -5.7492 H 1 noname 0.0254 68 H30 -4.5538 -2.7032 -5.7492 H 1 noname 0.0254 69 H31 -1.1105 -8.2701 -4.1491 H 1 noname 0.0579 70 H32 -0.7348 -8.0746 -2.3093 H 1 noname 0.0579 71 H33 -4.0203 -6.9688 -1.6716 H 1 noname 0.0579 72 H34 -3.6881 -6.0782 -3.3028 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 30 34 1 38 31 35 1 39 32 36 1 40 33 37 1 41 36 38 1 42 37 38 1 43 3 39 1 44 4 40 1 45 7 41 1 46 8 42 1 47 9 43 1 48 10 44 1 49 11 45 1 50 12 46 1 51 13 47 1 52 14 48 1 53 16 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 35 66 1 71 35 67 1 72 35 68 1 73 36 69 1 74 36 70 1 75 37 71 1 76 37 72 1 @SUBSTRUCTURE 1 noname 1