146152625
  -OEChem-06142410153D

 45 47  0     1  0  0  0  0  0999 V2000
    2.7463    0.3724    0.9221 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    0.2618    2.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    0.8138    1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -2.7569    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -1.1341    0.0686 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7760   -1.6362   -0.7022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    1.2782    1.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    1.0514    0.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    1.4838   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    2.9366    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    2.3462   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    0.9145   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -0.4534   -1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -1.5214   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -1.3423   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -1.9969   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922    0.1698    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -1.2243    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -2.1242   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042    0.3882   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777    0.4877    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570    0.7399   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5232    0.9455   -1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    3.6030   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    3.2264    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    2.2530   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    2.6221   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.8247   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021    1.5975   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -0.3439   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.7970   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -2.4862   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -1.6731    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -2.0115   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -0.3909   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -1.1963    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532   -1.6721    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -1.0003   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -2.1963   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -3.1344    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -0.4189   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    1.3085   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766    1.2937    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5286   -0.4368    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3802    1.1277   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  3  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152625

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
19
17
38
35
54
71
37
48
23
60
22
5
29
42
68
56
61
36
14
43
9
62
63
30
39
4
53
66
13
12
51
31
72
6
55
33
28
50
69
7
67
32
10
49
34
65
40
59
41
18
58
15
16
47
25
26
21
45
64
57
52
44
24
20
3
11
70
8
46
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.41
10 -0.2
11 -0.2
12 0.09
14 0.36
15 0.42
16 0.57
17 0.23
18 0.09
19 0.3
2 -0.65
20 0.09
21 0.2
22 -0.2
23 -0.18
24 0.1
25 0.1
26 0.1
27 0.1
3 -0.65
38 0.37
4 -0.57
45 0.18
5 -0.85
6 -0.73
7 -0.21
8 -0.21
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
6 1 5 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
08B61CB100000001

> <PUBCHEM_MMFF94_ENERGY>
31.6836

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17968389930854587899
10498660 4 18340491165568284601
10763959 59 18261396581475735653
12011746 2 18412268307074408975
12633257 1 18187354437531823082
12778500 126 16588016866873150928
12838862 33 18339346544300561844
13583140 156 17676214588512877056
13782708 43 13470682651487101685
13836976 161 18342457028002823404
13878862 14 18041820836791553735
13965767 371 17896304982676399588
14117953 113 18337946805646912485
14528608 73 18342173358936089023
14931854 50 18272664423897979868
15183329 4 18409165477394284901
15196674 1 18340772636471820771
17980427 23 17983546845485083104
20715895 44 18335695027767038157
21049683 118 17895460535970972427
21344244 78 17973421236234949634
21503847 285 18260834825807857470
21864079 5 18264772241165847298
221357 26 17846221016354559344
22149856 69 18131081454889276931
23227448 37 18336828692800607383
23559900 14 18342182163303002406
23845131 108 18113620114074415899
255183 451 17626671501173714167
2871803 45 18342740680575581905
3004659 81 18410572881382182329
335352 9 18411422796034646054
44154327 71 18410575110549167689
474 4 18409732858883062995
53794403 172 18263368151806279485
633830 44 18336823194857671462
8509985 295 18334571309687796810
9999458 23 18260831483991316662

> <PUBCHEM_SHAPE_MULTIPOLES>
439.65
14.23
2.68
1.28
24.27
0.11
0.21
-6.78
-4.29
-2.09
-0.16
-0.71
-0.12
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.809

> <PUBCHEM_SHAPE_VOLUME>
259.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
