54600951
  -OEChem-04262400463D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.5511    2.5837    0.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    1.5080    0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -2.7608    1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372    1.3015   -0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    1.7396   -0.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3098    1.1654    0.6666 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8230    0.6287   -0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2996   -0.7668    0.2844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8581    1.6353    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    1.9658   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -1.9702   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.3201    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -0.6174    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -2.4241   -0.0015 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1210    0.8150   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515   -0.8481    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -1.4733   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -1.5389   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -1.2636   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755    0.7464    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    0.6125   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -0.8902    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977    2.4840    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    1.6869    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    1.9836   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    2.9589   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    1.2709   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -2.8454   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -1.8001   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486    0.3622   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600    0.2038    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -3.3684   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   -1.0676    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884   -2.5987   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -1.2653   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -0.6963   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088   -0.7862   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -2.2387   -2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -3.4245    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 39  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54600951

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.3
10 0.09
12 0.14
13 -0.12
14 0.42
15 0.71
16 -0.29
17 -0.28
18 -0.3
19 0.14
2 -0.43
20 0.1
3 -0.68
33 0.15
34 0.15
35 0.15
39 0.4
4 -0.57
5 -0.04
6 -0.05
7 0.38
8 0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
5 2 7 8 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
034124F700000001

> <PUBCHEM_MMFF94_ENERGY>
49.9648

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18269563895227153318
10493431 412 18342468036389567017
10759866 29 18114754758945382198
10948715 1 18268996384472254753
10967382 1 18411984663028430920
11132069 177 18342452647152012352
11578080 2 16916210230023822362
12035759 4 18055887967288081671
12403814 3 18113617884943794461
13027679 85 18051695743856818565
13132413 78 18269280242712923965
13140716 1 18339073770842638584
14081887 123 18058997493282091352
14178342 30 17764021368401703648
14251711 518 18196078946482223743
14251745 187 18270954760351431594
14614273 12 18334288739082826165
14817 1 8812090032119521461
15196674 1 18412266120967658243
15309172 13 18268441130905198753
15442244 35 18339078186396325994
15775835 57 18342744004927585745
16945 1 17981604080550802650
17357779 13 18124577924434320239
19591789 44 18339366257915386539
20510252 161 18342742900978852056
21160774 45 18336822078271338205
21501502 16 18413668015657655542
2334 1 18411132541622457936
23402539 116 18269829981610842927
23419403 2 16758522666066912521
23559900 14 18201436927469925794
238 59 17397230886466645429
2748010 2 18411417280726879796
335352 9 18196095430244484972
353137 74 18334284401065519762
6438718 38 17917996126256932287
69090 78 18412262796431024985
81228 2 18265324182748791552
8272917 22 17479178557779923681
8809292 202 18409455764920713338
90525 40 18268710502473885557
9709674 26 18341899619048168654

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
5.73
2.98
1.1
4
0.46
0.35
-0.99
-0.06
-0.64
-0.17
-0.78
0.2
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.357

> <PUBCHEM_SHAPE_VOLUME>
208.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$