54661305
  -OEChem-05092410373D

 51 54  0     1  0  0  0  0  0999 V2000
    2.3423    3.3435    2.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    0.5856    2.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.6840   -3.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -3.0644    1.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    0.8714   -1.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   -1.4062    0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182    0.4350    0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    1.0204    0.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0955    1.6166    1.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0954    1.3128    0.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4924    0.3733   -0.9077 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6158   -0.4015    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -1.0714   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    3.1232    1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    0.7499    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.9896   -2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.1424    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -2.0116   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -2.7081    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176   -0.9753   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142    0.9234    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403    0.0437   -1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    1.2453   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    1.5429   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -3.3625   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -3.7172    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    1.6396    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    1.1551    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    2.2408   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    0.4564   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366   -0.4252    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -0.7494    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    3.5450    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    3.6422    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660   -0.7471    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    0.6742   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -1.7823   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554   -1.6546   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -1.5790   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092    1.8167    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898    0.5078    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555   -0.3761   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991    0.3516   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764    2.1472   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068    1.4333   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    0.8792   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228    2.5423   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    1.6174   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.3048    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -4.0869   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -4.7321    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 49  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 25  1  0  0  0  0
 18 37  1  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54661305

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
8
16
3
4
6
14
7
10
9
15
13
5
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.06
11 0.44
12 0.3
13 -0.03
14 0.28
15 0.57
16 0.57
17 0.3
18 -0.15
19 0.62
2 -0.57
24 0.06
25 -0.15
26 -0.14
3 -0.57
36 0.37
37 0.15
4 -0.57
49 0.4
5 -0.66
50 0.15
51 0.15
6 -0.47
7 -0.73
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
5 17 20 21 22 23 rings
6 6 13 18 19 25 26 rings
8 5 6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
034210B900000001

> <PUBCHEM_MMFF94_ENERGY>
70.6692

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17695905914233153255
1100329 8 18269821142778956274
11370993 70 18196635492855217033
11582403 64 16984588905341673544
12553582 1 18127699219108030659
13004483 165 17401468365884039083
13134695 92 18265317431271153241
13149001 5 17911830129562739492
13294875 104 18341326790374216760
133893 2 17898315821444011426
14863182 85 18341612560329350810
14955137 171 18341887434046946146
15163728 17 16445356409831901959
16945 1 17844271685618343024
18186145 218 18202007680957125641
21421861 104 18051710853572943457
21452121 99 18122066669514002090
21756936 100 15289612614107391276
22182313 1 16981829204645731108
22393880 68 18272368711436615621
23419403 2 17683485538785522224
23557571 272 15913039851773442177
23559900 14 17967811600802796723
238 59 18337967760892322963
239999 70 17774722064824238301
404807 78 17608101085336522571
44802255 64 16738665491097742366
46194498 28 17749949943507267087
53917941 68 17900273201777265476
633830 44 17917719045501321941
6443956 14 18122616150782182163
6669772 16 18129377275757677520
81228 2 17258514755506868963
9999458 23 18338782512009815152

> <PUBCHEM_SHAPE_MULTIPOLES>
496.65
7.57
3.82
2.17
12.49
2.71
-0.99
-2.99
-2.55
-3.28
1.88
-1.99
-1.09
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.748

> <PUBCHEM_SHAPE_VOLUME>
271.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$