54454
    alatis_inchified_mol

 68 70  0     1  0  0  0  0  0999 V2000
    0.0657   -3.5601   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -0.0072    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    3.7111   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -4.2618   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579   -2.3355   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -3.0654   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    3.6279   -1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    3.3923   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    0.4805   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    0.7189    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158    2.1060    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    0.4859    1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -0.5594   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0653   -0.2746    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    1.0766    1.1408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2405    2.8400   -1.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5322    2.3703   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410   -1.1849   -0.7542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2635   -0.2860   -0.3662 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1863    1.4685   -0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8174    0.3016    1.1289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0130    0.3108    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    1.6344    0.4870 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3902   -1.9297    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -2.9027   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -2.4480   -0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    0.7153    2.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -2.2230    1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    0.4901    0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -0.6918    0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.8941    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -3.5987   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -4.5678   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092   -0.2031   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -0.9338    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196    0.3456    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    3.2542    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    4.6823   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    3.9068    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -4.6825    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -4.9888   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -4.1654    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -2.2950   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -1.3401   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -2.9829   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -2.1033   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -3.7583   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    4.4236   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    3.9943   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    1.4313   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -0.0763   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    1.2574    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.2625    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    2.6596   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541    1.2126    2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -0.3908    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -1.2280   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310    0.3750   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5933    0.5743   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7705   -0.8300    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    1.5751    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    2.6500   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298   -1.3616   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -1.2320    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    0.8606   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -0.0445    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.2783    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -3.0099   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6  1  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  2  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 19  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10  9  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 15  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 18  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 22  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 15 61  1  0  0  0  0
 16  3  1  0  0  0  0
 16  7  1  0  0  0  0
 16 62  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  2  0  0  0  0
 18 14  1  0  0  0  0
 18 63  1  0  0  0  0
 19 13  1  0  0  0  0
 19 64  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 20 65  1  0  0  0  0
 21 12  1  0  0  0  0
 21 66  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 67  1  0  0  0  0
 24 25  1  0  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 25  6  1  0  0  0  0
 26 18  1  0  0  0  0
 26 68  1  0  0  0  0
 27 22  2  0  0  0  0
 28 24  2  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 30 21  1  0  0  0  0
 30 24  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
54454

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
50
28
48
46
51
49
6
41
32
25
20
35
33
23
42
27
17
37
26
11
44
52
40
43
8
45
21
3
18
10
31
22
38
39
15
30
12
5
24
47
16
36
7
29
4
19
9
14
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.14
13 0.14
14 -0.29
16 -0.29
17 -0.15
19 0.28
2 -0.43
22 0.66
23 0.28
24 0.06
25 0.06
26 0.66
3 -0.68
4 -0.57
40 0.15
43 0.15
44 0.15
5 -0.57
6 0.14
65 0.4
8 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
3 24 28 29 hydrophobe
6 2 19 21 23 25 26 rings
6 6 7 9 10 16 17 rings
6 6 8 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
0000D4B600000001

> <PUBCHEM_MMFF94_ENERGY>
66.3698

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18266199347682884908
11421498 54 18202007654554547273
12107183 9 17840599102392033169
12156800 1 13898295784244926502
12422481 6 18125691579637490946
12553582 1 18336830771406633487
12596602 18 17703225243138591449
12778500 126 17203059486300142040
13140716 1 18120642785351241056
13533116 47 18202560696999285923
13583140 156 17417231196449995577
1361 2 18410572928901220011
14790565 3 18194965372789038636
14863182 85 18409165549980837732
15250474 111 18125432262666436215
15297060 5 17985549094549847912
15324884 4 17336712671795354202
15664445 248 18334868220687649660
17492 54 18116454659999073076
1813 80 18261116223274904629
19301679 30 18409170983494463737
1979834 28 18411693318095775896
20028762 73 18341046436626582950
20645477 70 17969491779192947541
20739085 24 18411983537768163391
20775438 99 17471244558665872181
20775530 9 18123751954846997926
21197605 99 18047191040513310131
21421861 104 18200608994528499233
25222932 49 17604425318557744435
255183 313 17981853593314677744
338550 245 18196649811738586159
3633792 109 18341039754406563455
3737641 26 18270680866187072948
394071 54 18409735054143874203
460360 51 18335141939143249805
563151 74 16913085254721407432
6287921 2 18271811172556534743

> <PUBCHEM_SHAPE_MULTIPOLES>
588.04
11.38
5.22
1.63
18.1
1.36
0.4
3.86
3.19
-4.96
-2.34
0.16
-0.16
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1216.523

> <PUBCHEM_SHAPE_VOLUME>
332.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
