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

$$$$