@MOLECULE 143033 63 69 1 SMALL USER_CHARGES @ATOM 1 O1 1.4820 -0.2489 0.0402 O.3 1 noname -0.3534 2 C1 1.9662 1.0239 0.0700 C.2 1 noname 0.1319 3 C2 0.1416 -0.1656 0.1554 C.2 1 noname 0.0331 4 N1 0.9684 1.9203 0.2014 N.2 1 noname -0.2002 5 N2 3.2645 1.3430 -0.0197 N.3 1 noname -0.0643 6 C3 -0.1521 1.2019 0.2566 C.2 1 noname 0.0475 7 C4 -0.8240 -1.2030 0.1813 C.2 1 noname 0.0063 8 C5 -1.4808 1.6371 0.3912 C.2 1 noname 0.0236 9 C6 -2.1659 -0.7511 0.3153 C.2 1 noname -0.0132 10 C7 -2.5160 0.6450 0.4171 C.2 1 noname -0.0095 11 C8 -3.8947 1.0367 0.5245 C.2 1 noname 0.0234 12 N3 -4.8656 0.0669 0.3990 N.2 1 noname -0.2262 13 C9 -4.3069 2.3937 0.7096 C.2 1 noname -0.0039 14 C10 -6.1833 0.3513 0.4255 C.2 1 noname 0.0248 15 C11 -5.6648 2.7416 0.7702 C.2 1 noname -0.0025 16 C12 -6.6122 1.7055 0.6336 C.2 1 noname -0.0056 17 C13 -7.1509 -0.6255 0.1240 C.2 1 noname -0.0044 18 N4 -7.9251 2.0423 0.6651 N.2 1 noname -0.2393 19 C14 -8.4732 -0.1652 -0.0512 C.2 1 noname 0.0154 20 C15 -8.8893 1.1418 0.3355 C.2 1 noname -0.0032 21 N5 -9.2292 -0.8473 -0.9507 N.3 1 noname -0.1215 22 C16 -8.9975 -0.7808 -2.3499 C.3 1 noname 0.0201 23 C17 -10.6088 -1.1492 -0.9768 C.3 1 noname 0.0201 24 C18 -10.5240 -0.6199 -2.4295 C.3 1 noname 0.0360 25 N6 -11.1968 -1.3704 -3.5129 N.3 1 noname -0.2952 26 C19 -12.6977 -1.2427 -3.3105 C.3 1 noname 0.0115 27 C20 -10.6744 -1.0174 -4.9110 C.3 1 noname 0.0115 28 C21 -13.6135 -1.1700 -4.5673 C.3 1 noname 0.0111 29 C22 -11.5672 -0.0714 -5.7784 C.3 1 noname 0.0111 30 N7 -13.0218 -0.4356 -5.7456 N.3 1 noname -0.3004 31 C23 -13.8275 0.7492 -6.0361 C.3 1 noname 0.0012 32 C24 -15.2593 0.3236 -6.3672 C.3 1 noname -0.0285 33 C25 -16.1025 1.5636 -6.6712 C.3 1 noname -0.0489 34 C26 -15.5794 0.6946 -7.8166 C.3 1 noname -0.0489 35 H1 3.9626 0.6139 -0.0534 H 1 noname 0.1278 36 H2 3.5451 2.3127 -0.0534 H 1 noname 0.1278 37 H3 -0.5576 -2.2572 0.1049 H 1 noname 0.0651 38 H4 -1.6999 2.7018 0.4722 H 1 noname 0.0653 39 H5 -2.9552 -1.5024 0.3409 H 1 noname 0.0630 40 H6 -3.5646 3.1859 0.8074 H 1 noname 0.0646 41 H7 -5.9719 3.7770 0.9176 H 1 noname 0.0646 42 H8 -6.8905 -1.6799 0.0313 H 1 noname 0.0663 43 H9 -9.9341 1.4494 0.3786 H 1 noname 0.0856 44 H10 -8.4664 0.1331 -2.6163 H 1 noname 0.0451 45 H11 -8.6576 -1.7413 -2.7371 H 1 noname 0.0451 46 H12 -10.7741 -2.2256 -0.9304 H 1 noname 0.0451 47 H13 -11.1669 -0.4833 -0.3186 H 1 noname 0.0451 48 H14 -11.0189 0.3073 -2.7185 H 1 noname 0.0494 49 H15 -12.9799 -2.1642 -2.8014 H 1 noname 0.0444 50 H16 -12.8208 -0.2830 -2.8086 H 1 noname 0.0444 51 H17 -9.7512 -0.4662 -4.7323 H 1 noname 0.0444 52 H18 -10.6476 -1.9667 -5.4461 H 1 noname 0.0444 53 H19 -13.7410 -2.1967 -4.9104 H 1 noname 0.0443 54 H20 -14.4831 -0.5808 -4.2761 H 1 noname 0.0443 55 H21 -11.5105 0.9177 -5.3241 H 1 noname 0.0443 56 H22 -11.2609 -0.2135 -6.8148 H 1 noname 0.0443 57 H23 -13.8610 1.3238 -5.1104 H 1 noname 0.0433 58 H24 -13.3991 1.1903 -6.9361 H 1 noname 0.0433 59 H25 -15.3765 -0.5648 -5.7467 H 1 noname 0.0316 60 H26 -17.1679 1.4735 -6.4590 H 1 noname 0.0270 61 H27 -15.5992 2.5211 -6.5372 H 1 noname 0.0270 62 H28 -14.7533 1.1160 -8.3894 H 1 noname 0.0270 63 H29 -16.3219 0.0684 -8.3111 H 1 noname 0.0270 @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 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 1 26 21 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 26 28 1 33 27 29 1 34 28 30 1 35 29 30 1 36 30 31 1 37 31 32 1 38 32 33 1 39 32 34 1 40 33 34 1 41 5 35 1 42 5 36 1 43 7 37 1 44 8 38 1 45 9 39 1 46 13 40 1 47 15 41 1 48 17 42 1 49 20 43 1 50 22 44 1 51 22 45 1 52 23 46 1 53 23 47 1 54 24 48 1 55 26 49 1 56 26 50 1 57 27 51 1 58 27 52 1 59 28 53 1 60 28 54 1 61 29 55 1 62 29 56 1 63 31 57 1 64 31 58 1 65 32 59 1 66 33 60 1 67 33 61 1 68 34 62 1 69 34 63 1 @SUBSTRUCTURE 1 noname 1