53298381
  -OEChem-04192417333D

 35 38  0     1  0  0  0  0  0999 V2000
   -3.5642    1.2628   -0.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572   -0.9282    1.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -1.6055   -1.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.3741    0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263   -0.1996    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261    3.2280   -0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    2.2243   -0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    1.9830    0.1411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    0.7598    0.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3021    0.7972    0.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9473   -0.5784    0.5252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0846   -0.4507    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659   -1.6600   -0.3275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7691   -1.5195   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -0.3696    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201    0.9025   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    2.1402   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -1.5204    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    1.0288   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -1.3660    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -0.1273    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -1.6273    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360    0.7404    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    1.5226    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107   -0.5196    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -2.6493    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -2.3647   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    2.8275    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -2.5200    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    1.2964   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -1.7791    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -2.3281   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -1.8772    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -1.9255   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    2.9510    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53298381

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 0.28
11 0.28
12 -0.17
13 0.42
14 -0.29
15 0.03
16 0.09
17 0.54
18 -0.15
19 0.08
2 -0.68
20 0.08
21 0.08
22 0.56
27 0.15
28 0.37
29 0.15
3 -0.68
30 0.4
31 0.4
32 0.4
35 0.45
4 -0.36
5 -0.36
6 -0.57
7 -0.53
8 -0.73
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 4 5 20 21 22 rings
6 15 16 18 19 20 21 rings
6 8 9 12 15 16 17 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
5

> <PUBCHEM_CONFORMER_ID>
032D44CD00000001

> <PUBCHEM_MMFF94_ENERGY>
61.7113

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.334

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272931639667325631
10967382 1 18266741457779888184
11132069 177 18271800203347146026
11578080 2 17630581553479086361
12236239 1 17989490744756296675
12553582 1 18410294696693370018
13009979 54 17917160475850092539
13140716 1 18411705348288447129
13224815 77 18411980286293239074
13544653 18 18334861618773730295
138480 1 14303290670214311408
14178342 30 17838881987130499642
14790565 3 17905333184316910924
15042514 8 17760927343097989834
15196674 1 18411136943700107792
15375462 189 18271815669529517465
15442244 35 18412546496137445920
15536298 74 18343582975502550336
16945 1 18192995039651480585
17357779 13 18187350030684446189
17492 89 18339641264729761471
19141452 34 18202002088645793239
200 152 18201711860641719527
20261772 1 18272655627504133962
20291156 8 18411139121390958234
20645477 70 18262508325027938927
21029758 27 18335150781762960828
21267235 1 18411709785069129091
221490 88 18335145340134420458
2255824 54 18194406825440378540
2334 1 18411138064691820800
23402539 116 18340480089159267342
23463225 33 18411984658786152638
23559900 14 18341323406303912856
25147074 1 17987525973712741467
2748010 2 18410286991157836332
335352 9 18339080363564878789
34934 24 18263922138125341851
5104073 3 18411420609136494665
633830 44 17675923209510542097
7364860 26 18268992166593070912
9709674 26 18336548308318458306
9981440 41 17402604650404651448

> <PUBCHEM_SHAPE_MULTIPOLES>
406.68
8.36
2.7
0.9
1.52
1.27
0.06
-3.86
0.21
0.94
-0.32
-1.14
-0.24
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.611

> <PUBCHEM_SHAPE_VOLUME>
210.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$