38049
  -OEChem-04242420093D

 49 48  0     0  0  0  0  0  0999 V2000
   -6.3484    0.0543   -0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6684    1.4041    0.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -0.4373    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923    0.2545   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    0.4029   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.5747    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350   -0.3323    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    0.1762   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.4750   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -0.6633    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248   -0.2026    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550    0.0986   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944    0.5826   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   -0.7136    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -0.0956    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5399   -0.6531    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7354    0.2243   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.3933   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -0.6739    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    1.2169    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803    0.4788   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.6316   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    1.3586    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -0.8121    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -1.5267   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -0.5809    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -1.2829   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    1.1176    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355    0.4351   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338    0.7145   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405    1.4343    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -1.5957   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -0.9395    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5090   -0.4052    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748   -1.1799   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    1.0492    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    0.3648   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8497    0.7323   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7344    1.5781    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796   -0.9595    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092   -1.6456   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0644   -0.2225    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9437    0.5070    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1817   -1.0823   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5905   -1.5778   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5355   -0.8985    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7242    0.5263   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6706   -0.2980    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4453    1.9434    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38049

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
14 0.28
16 0.28
17 0.28
2 -0.68
49 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000094A100000001

> <PUBCHEM_MMFF94_ENERGY>
4.0659

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 16988566823370093811
11638347 137 15502370115705403480
14123256 10 18410292514485538558
14251764 18 18186800270670418907
14251764 46 18411136939436886442
14428016 248 18186527613473116044
15510794 2 18341618122106426926
155225 1 18273216370788636921
21095086 128 8574715697889219736
21362267 313 18200030630275102090
232437 2 8790886285100648424
23521765 1 18341894099803865318
23581129 1 18409448089539588814
246663 6 13406794423909868791
28498 318 17489872622429282958
33684 2 18410573989446424934
59567204 34 18059860511970166785
67123 10 18333449859108278486
8209 1 18413388743767026654

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
36.21
0.87
0.66
8
0.07
0.01
4.86
3.59
-0.79
0.06
-0.06
0.03
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.971

> <PUBCHEM_SHAPE_VOLUME>
218.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$