146149770
  -OEChem-06142410133D

 46 47  0     0  0  0  0  0  0999 V2000
   -2.0931   -2.5017   -0.1868 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    1.1564   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -3.5365   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -2.8439   -0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    2.2137   -1.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    1.4201   -0.8016 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.9835    0.2723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    2.8714    0.8356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871    0.1045   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.7285    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -0.7310   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -1.4214    1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -1.4265   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    0.9337   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    1.3449   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523   -0.3780    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170    1.9271    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    2.2066    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    3.3226    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -1.5514   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    2.3480   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -2.8324    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -3.8813    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934    0.5373    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963   -1.4873    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -0.1206    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -0.0784   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653   -1.4767   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -0.6958    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -2.0367    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -2.0428   -2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -0.7019   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.4883   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    2.0887   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -0.5080    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222   -0.3930    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    1.1923    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    2.8049    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    2.6021    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    1.8540    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    4.1432    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591    3.7109   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -1.5752   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216   -1.4213   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    2.9297    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344   -4.8116    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 23  3  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149770

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
8
6
29
33
56
71
21
9
69
53
24
68
46
44
60
34
41
15
42
19
58
30
28
49
32
62
66
25
10
36
38
16
39
7
4
73
64
11
45
40
48
43
72
63
52
57
61
26
3
59
12
17
67
37
5
54
50
14
2
22
47
70
31
18
27
35
20
65
55
51
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.09
12 0.11
13 0.11
14 0.23
15 0.09
16 0.09
17 0.06
18 0.28
19 0.3
2 -0.56
20 0.2
21 0.57
22 -0.2
23 -0.18
3 -0.65
4 -0.65
45 0.37
46 0.18
5 -0.57
6 -0.21
7 -0.21
8 -0.73
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
6 1 9 10 11 12 13 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>
08B6118A00000001

> <PUBCHEM_MMFF94_ENERGY>
23.4221

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340773723161804892
10764073 3 17898603941732181521
11014199 57 17476926126405300190
11186622 123 18411142446228817854
11513181 2 18131072597838700294
11552529 35 18272936037418743032
12422481 6 18051435993041138761
12539773 59 17560249144808972771
12553582 1 18268149931953718168
12633257 1 18056206760782030448
12788726 201 18202570557294956729
13122387 1 16537077313470902386
13631057 29 18268996564903482004
14081887 123 18270953656824820728
14117953 113 17401765225037335116
14931854 50 18337382850555047735
15250474 111 18410570661464013988
15537594 2 18339940310453823860
19930381 70 17762616596316089843
20775530 9 17831855021059990015
21315759 227 17678182796015539642
21673915 165 18410857694002058460
23559900 14 18197771305004351289
23728640 28 18341904008620744345
3246872 21 18051972820698081454
338550 245 18264774246973453908
339767 52 18263913496566980088
3729539 64 18338217359239389743
3737641 26 18339372949853982018
463206 1 17691124163796992215
5309563 4 17907581685263052591
532947 4 16825024041361160621
6433294 58 18411981356346659808
6438754 60 17626638838179082007
9709674 26 18341620299960372324

> <PUBCHEM_SHAPE_MULTIPOLES>
438.76
9.94
5.08
1.18
7.79
1.67
0.13
2.97
-0.34
0.89
-0.7
-0.74
0.17
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.806

> <PUBCHEM_SHAPE_VOLUME>
261.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
