53384692
  -OEChem-04192420563D

 44 47  0     0  0  0  0  0  0999 V2000
    1.1739    2.9389    0.2000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -3.5653   -0.4363 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7774   -1.2508    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    3.4799    1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    3.8249   -0.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    2.3788   -0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    1.1567    0.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -2.1182    0.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    0.0342    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906    1.1607   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    1.5788    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -1.3278    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    3.1480   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    2.3755   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    0.0279    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224   -1.9051   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    1.2054   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    0.8941    1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -0.5375    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    0.1473   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -0.1641    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643    1.0768    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -1.6880   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -2.6829    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -1.6689    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -2.2488   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -3.2438    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -3.0267   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    4.1565   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    2.6687   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    1.7204   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    1.1606    2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360   -0.1352   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733   -0.6911    2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5926    1.4570   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2941    0.6929    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329    1.9128    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -1.0918   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.8600    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -2.1929   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -2.4079    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497   -1.2963    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -2.0806   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -3.8481    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53384692

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
39
30
20
28
4
13
32
44
18
24
6
26
41
27
22
23
34
14
31
12
5
3
40
17
8
36
21
16
2
43
9
33
38
42
35
15
25
29
19
11
7
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.29
10 0.29
11 -0.01
12 0.23
13 -0.3
14 -0.15
15 -0.04
16 0.05
17 -0.15
18 -0.15
19 -0.14
2 -0.19
20 -0.15
21 -0.15
22 0.18
23 -0.15
24 -0.15
25 0.14
26 -0.15
27 -0.15
28 0.19
29 0.15
3 -0.02
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.65
43 0.15
44 0.15
5 -0.65
6 0.58
7 -0.71
8 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 8 acceptor
5 3 8 9 12 15 rings
5 6 7 10 13 14 rings
6 11 17 18 19 20 21 rings
6 16 23 24 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
032E95F400000001

> <PUBCHEM_MMFF94_ENERGY>
59.4522

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.617

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17984710184067976918
11578080 2 16807842132425943599
12156800 1 16540819295263955156
12553582 1 18193546994557527356
12633257 1 18409169904692482369
12788726 201 18340222821008412724
13122387 1 16465859737752599316
13140716 1 18340203124019452345
13402501 40 18412545396894908410
14114211 80 18126312906406577686
14178342 30 18199192780312685240
14251757 5 18263940963536745110
14725015 67 18335972121280884907
17093844 170 18412544306221057248
19319366 153 17604143861171800634
19591789 44 18337672039709577167
19930381 70 17977099385728546186
20764821 26 18048602512335863539
20905425 154 18053383202131913062
22113638 7 18340200886230675998
23559900 14 18410855498925851076
3052486 1 18190465948660722518
3298306 158 18337941286909511533
338550 245 18262244304640005420
350125 39 18265900163701839838
3524813 1 18202275884168237834
3680242 22 18335709277962007563
463206 1 18411697668976800131
508706 21 18191866725719875519
59755656 215 18267020548759690542
6138700 20 18411140208113019422

> <PUBCHEM_SHAPE_MULTIPOLES>
540.25
8.55
4.92
1.16
2.4
0.83
-0.05
-1.23
-0.77
-1.05
0.12
-0.73
0.09
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1180.159

> <PUBCHEM_SHAPE_VOLUME>
298.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$