54749169
  -OEChem-04192412383D

 70 72  0     1  0  0  0  0  0999 V2000
    1.0749   -1.8142    0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    1.5793    2.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    3.8993    1.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    2.8011   -2.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    1.4626    1.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -2.1011   -0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764    1.5388   -2.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -3.7874    1.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.0820    0.4699 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9656    0.8225    0.7846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3264    1.0307   -0.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7104    2.4551   -0.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6661    2.0386    1.7094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1480   -1.2291   -0.2926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3601    2.9218    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    1.3281   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    2.2639   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    3.4478   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    1.0622    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    2.8491    2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -2.2641    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.9833   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    1.0168   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423    0.5726   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -3.3315    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225   -3.0447    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382   -0.0823    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    0.1128   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -4.5814    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0703   -0.5599   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -0.2418   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4323   -1.8462   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540   -1.1485   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5546   -2.3227   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637   -1.5062   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775   -2.4407    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -0.1788    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.1552    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092    0.7162   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    3.6367   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992    3.0856   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234    4.4151   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    3.3365    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    3.6360    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647    2.2103    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -0.1656   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -0.9080   -2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -1.8648   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    2.3483    3.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    1.4461   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -0.1278   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375    0.6433    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206   -0.9011    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -2.8857    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723   -0.3120    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -5.4459    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -4.6106    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -4.6969    2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.1237   -2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6171    0.1988   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    0.1491   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8882   -2.6062   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -1.5499    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0494   -1.5022   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1779   -3.0306   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3032   -2.8339   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293   -1.1112   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218   -1.9366    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941   -3.3100   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468   -2.7986    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 49  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  6 54  1  0  0  0  0
  7 23  1  0  0  0  0
  7 59  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 24  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 31  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 33 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 36  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54749169

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
25
26
31
29
21
17
27
3
18
24
14
4
16
23
15
20
9
7
30
6
13
11
19
28
8
2
12
5
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.43
10 0.14
11 0.06
12 0.12
13 0.34
14 0.42
15 0.45
16 -0.12
17 0.49
19 0.45
2 -0.68
21 -0.06
23 0.08
24 0.06
25 -0.12
26 0.71
27 0.14
28 -0.15
29 0.14
3 -0.57
30 -0.29
31 -0.15
32 -0.29
33 -0.15
34 0.14
35 -0.29
36 0.14
4 -0.57
49 0.4
5 -0.57
54 0.45
55 0.15
59 0.45
6 -0.53
60 0.15
61 0.15
62 0.15
63 0.15
67 0.15
7 -0.53
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 34 hydrophobe
1 36 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
5 1 14 21 25 26 rings
8 9 10 11 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
99

> <PUBCHEM_CONFORMER_ID>
034367F100000001

> <PUBCHEM_MMFF94_ENERGY>
95.7367

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.9

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18261110776855920903
10930396 42 18265871693160201104
1100329 8 18336553810129223423
11513181 2 17912938187964795655
12788726 201 18269858496330854444
13140716 1 18338813315330431272
14068700 675 18341897377085796188
14787075 74 18341616983955268046
14866123 147 18408892832248005290
20028762 73 18413673499930544630
20691752 17 18194658566579960861
20775438 99 17621582244453541583
22223350 30 18194968662723113578
24893992 56 18335707174504562267
283562 15 18267307538447983377
3178227 256 18263660601009363771
3380486 77 18189639239969293092
3383291 50 18410856538804172890
392239 28 18059024869419538368
469060 322 18189627046583811728
484989 97 18189342445108663387
57527306 92 16629398026256246288
6376802 137 17989213637333786107
6669772 16 18127117804515372873
9896288 288 17843407280242108184

> <PUBCHEM_SHAPE_MULTIPOLES>
693.91
12.7
5.19
1.82
2.52
1.6
-0.32
13.17
5.24
-0.53
-1.65
0.25
-1.31
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1481.684

> <PUBCHEM_SHAPE_VOLUME>
381.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$