@MOLECULE 178336 68 73 1 SMALL USER_CHARGES @ATOM 1 S1 1.0618 1.3766 -12.1312 S.3 1 noname -0.1629 2 C1 1.6138 1.4440 -10.4724 C.2 1 noname 0.1198 3 C2 2.2889 2.4072 -12.8743 C.2 1 noname 0.0796 4 N1 2.6999 2.2212 -10.5898 N.2 1 noname -0.1599 5 N2 1.0193 0.9057 -9.3721 N.3 1 noname 0.0317 6 N3 3.0308 2.7058 -11.7813 N.2 1 noname -0.1636 7 C3 2.4554 2.8183 -14.2653 C.3 1 noname 0.0638 8 C4 1.5454 1.0204 -8.1221 C.2 1 noname -0.0140 9 C5 0.7645 1.8158 -7.2226 C.2 1 noname -0.0454 10 C6 2.8140 0.4513 -7.7634 C.2 1 noname -0.0454 11 C7 1.3278 2.1573 -5.9622 C.2 1 noname -0.0272 12 C8 3.3532 0.7836 -6.4998 C.2 1 noname -0.0272 13 C9 2.6599 1.6985 -5.6309 C.2 1 noname -0.0484 14 C10 3.2814 2.1810 -4.4172 C.2 1 noname 0.0736 15 N4 2.4536 2.3267 -3.3535 N.2 1 noname -0.2371 16 C11 4.6638 2.4886 -4.2217 C.2 1 noname 0.0405 17 C12 2.8198 2.7071 -2.1045 C.2 1 noname 0.1038 18 C13 5.6518 2.4195 -5.3326 C.2 1 noname 0.0382 19 C14 5.0983 2.8558 -2.9141 C.2 1 noname 0.1073 20 N5 4.1558 2.9440 -1.9327 N.2 1 noname -0.2085 21 N6 1.8646 2.8431 -1.1054 N.3 1 noname -0.0527 22 O1 5.8476 1.3916 -6.0165 O.2 1 noname -0.2883 23 N7 6.3751 3.6837 -5.5447 N.3 1 noname -0.0608 24 O2 6.4275 3.0331 -2.5568 O.3 1 noname -0.2253 25 C15 0.5554 3.4172 -1.4635 C.3 1 noname 0.0325 26 C16 2.2002 2.4579 0.2761 C.3 1 noname 0.0325 27 C17 7.5925 3.7360 -4.7050 C.3 1 noname 0.0353 28 C18 5.9647 4.7044 -6.4266 C.3 1 noname 0.0034 29 C19 7.2582 4.0231 -3.2227 C.3 1 noname 0.0843 30 C20 -0.2724 3.9047 -0.2163 C.3 1 noname 0.0713 31 C21 1.1801 3.0168 1.3425 C.3 1 noname 0.0713 32 C22 5.0569 5.6862 -5.6831 C.3 1 noname -0.0519 33 C23 8.5559 4.2131 -2.4348 C.3 1 noname -0.0342 34 C24 6.4315 5.3105 -3.2321 C.3 1 noname -0.0342 35 O3 0.6467 4.2676 0.8445 O.3 1 noname -0.3721 36 C25 -1.0696 2.7585 0.4316 C.3 1 noname -0.0229 37 C26 -0.0974 2.1614 1.4714 C.3 1 noname -0.0229 38 H1 0.1523 0.4007 -9.4880 H 1 noname 0.1366 39 H2 2.5312 1.9346 -14.8988 H 1 noname 0.0305 40 H3 1.5960 3.4137 -14.5735 H 1 noname 0.0305 41 H4 3.3633 3.4137 -14.3620 H 1 noname 0.0305 42 H5 -0.2363 2.1539 -7.4913 H 1 noname 0.0639 43 H6 3.3545 -0.2167 -8.4340 H 1 noname 0.0639 44 H7 0.7488 2.7599 -5.2625 H 1 noname 0.0630 45 H8 4.2998 0.3362 -6.1968 H 1 noname 0.0630 46 H9 0.7936 4.2999 -2.0570 H 1 noname 0.0462 47 H10 0.0046 2.5908 -1.9127 H 1 noname 0.0462 48 H11 2.1169 1.3712 0.2875 H 1 noname 0.0462 49 H12 3.1622 2.9328 0.4690 H 1 noname 0.0462 50 H13 8.0185 2.7336 -4.7483 H 1 noname 0.0465 51 H14 8.1639 4.5874 -5.0746 H 1 noname 0.0465 52 H15 6.8782 5.2300 -6.7047 H 1 noname 0.0433 53 H16 5.3699 4.2036 -7.1906 H 1 noname 0.0433 54 H17 -0.8990 4.7430 -0.5207 H 1 noname 0.0616 55 H18 1.7034 3.1251 2.2925 H 1 noname 0.0616 56 H19 5.1804 5.5527 -4.6083 H 1 noname 0.0243 57 H20 5.3253 6.7069 -5.9556 H 1 noname 0.0243 58 H21 4.0183 5.4986 -5.9556 H 1 noname 0.0243 59 H22 8.3404 4.1816 -1.3667 H 1 noname 0.0260 60 H23 9.2548 3.4160 -2.6881 H 1 noname 0.0260 61 H24 8.9969 5.1772 -2.6881 H 1 noname 0.0260 62 H25 6.2318 5.6216 -2.2067 H 1 noname 0.0260 63 H26 6.9858 6.0944 -3.7482 H 1 noname 0.0260 64 H27 5.4881 5.1327 -3.7482 H 1 noname 0.0260 65 H28 -1.9087 3.1984 0.9706 H 1 noname 0.0294 66 H29 -1.2489 2.0026 -0.3329 H 1 noname 0.0294 67 H30 0.1472 1.1472 1.1558 H 1 noname 0.0294 68 H31 -0.5181 2.3376 2.4614 H 1 noname 0.0294 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 2 21 17 20 2 22 17 21 1 23 18 22 2 24 18 23 1 25 19 24 1 26 19 20 1 27 21 25 1 28 21 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 32 1 36 29 33 1 37 29 34 1 38 30 35 1 39 30 36 1 40 31 37 1 41 31 35 1 42 36 37 1 43 5 38 1 44 7 39 1 45 7 40 1 46 7 41 1 47 9 42 1 48 10 43 1 49 11 44 1 50 12 45 1 51 25 46 1 52 25 47 1 53 26 48 1 54 26 49 1 55 27 50 1 56 27 51 1 57 28 52 1 58 28 53 1 59 30 54 1 60 31 55 1 61 32 56 1 62 32 57 1 63 32 58 1 64 33 59 1 65 33 60 1 66 33 61 1 67 34 62 1 68 34 63 1 69 34 64 1 70 36 65 1 71 36 66 1 72 37 67 1 73 37 68 1 @SUBSTRUCTURE 1 noname 1