7662
-OEChem-10042218013D
33 33 0 0 0 0 0 0 0999 V2000
2.1559 0.0665 -0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7533 -1.1048 1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2285 -0.0971 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3785 -0.7594 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1239 -0.5996 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4120 0.5080 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7199 -0.2974 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4344 -0.2858 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7532 1.8190 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6723 -0.3068 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3191 0.8155 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3341 -0.9918 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5606 1.2434 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5755 -0.5637 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1887 0.5540 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 0.9942 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3166 -0.2844 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3103 -1.8513 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2973 -0.5441 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 -0.3838 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2048 -1.6808 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9355 0.7198 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4376 2.4198 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2251 1.6404 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8494 2.4118 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3493 0.2390 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4202 -1.2594 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2152 -0.5354 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8371 1.3605 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8639 -1.8621 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0377 2.1140 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0644 -1.1001 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1550 0.8873 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7662
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
2
57
51
40
37
13
73
36
42
49
53
39
26
30
70
17
60
71
38
9
32
56
55
64
28
69
50
21
8
47
6
34
58
68
31
35
61
48
16
25
54
23
66
15
72
4
22
45
19
5
41
65
27
11
12
33
3
20
52
18
14
7
67
62
44
59
29
10
24
63
46
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.14
5 0.28
6 0.06
7 -0.14
8 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 6 9 10 hydrophobe
6 7 11 12 13 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00001DEE00000001
> <PUBCHEM_MMFF94_ENERGY>
24.821
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17676486189607797299
10680689 15 17632580461465463187
10803635 8 16630525107505311413
10912923 1 18411415103083573971
11089746 13 18410009953604925016
11128504 68 18202564007643533132
13533116 47 17749382612296956594
13675066 3 15430038746781311627
14123238 8 12757153493328986946
1420 363 14333408960414195062
1420 369 10952055554368402192
14251718 22 17489305325821336228
14252887 29 10519715471125635844
14455015 7 13110967543238485757
14528608 73 18341612650607560012
15242439 84 16774077358238405859
17834072 33 18272086119082488446
17834076 25 17894633655966126950
17844677 252 14405187274219785234
17870717 6 16773801402843173493
19489759 90 17418093196048081787
200 152 13183020705107670875
20281389 69 16877659076142491788
20300324 65 18131069342506170353
20325693 3 17775566434246543983
20432913 95 11095889267367249316
20645477 56 16298385781526921903
20645477 70 17822287934285134858
2297311 6 17203894072151223457
23402539 116 18201719539552679812
23402655 69 18334577966823632974
23557571 272 16630255722877785441
23559900 14 16845279566605617035
2767999 5 17894625976543704164
29717793 49 17775291547538740596
300161 21 18333445452334715290
3004659 81 17846785070853340198
34797466 226 17346040077155495396
351380 3 11312060941522122860
3545911 37 17603310357816130650
42 15 7925918083883466120
49783359 22 8214145140173404457
5104073 3 17603866719284381088
542803 24 18410294700613349195
5924683 9 14274030978024387921
> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
14.51
1.26
1.06
7.37
0.41
-0.02
2.68
-4.11
0.17
0.03
-0.14
-0.15
-0.75
> <PUBCHEM_SHAPE_SELFOVERLAP>
593.69
> <PUBCHEM_SHAPE_VOLUME>
176
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$