608124
  -OEChem-05042407193D

 36 37  0     0  0  0  0  0  0999 V2000
   -3.3834    1.9996   -0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558    0.5868    0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -1.3938   -0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -3.4367   -0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365    1.6083    0.3852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -2.3399    0.7981 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -0.2061   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    0.7710   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -1.5620   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    1.8997    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806    0.3381   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -2.6349    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.8037   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    3.0641    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    1.9616   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    3.0733    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -0.2527   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -2.7679    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261   -2.3428    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894    0.8306   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -1.8742   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -1.5365   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    2.2431    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -3.6084   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -2.7108    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -0.0821   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    3.9299    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    3.9656    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -1.7914    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404    0.1629    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -2.3784    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -3.0233    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451   -1.3217    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602    1.0381   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -0.0263   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    0.6148   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
608124

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 -0.15
11 -0.24
12 0.3
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.81
18 0.57
19 0.06
2 -0.65
20 0.28
23 0.27
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.57
30 0.5
4 -0.57
5 0.03
6 -0.73
7 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 2 3 17 anion
5 5 7 8 10 11 rings
6 8 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0009477C00000001

> <PUBCHEM_MMFF94_ENERGY>
38.9471

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.898

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18335145344392756674
108634 29 18410860940733824423
10967382 1 18339359643544061156
11578080 2 16556476452417871827
11680986 33 18197487635404431464
12553582 1 17977957000835254742
12716301 132 18337657724272311338
12788726 201 18189339133857137818
13032168 30 18130221537136421065
13052359 8 18333728009390132866
13140716 1 18340490070341484033
13402501 40 18335986450119991579
14178342 30 17042026976138256362
14251745 187 18342449344206195130
14787075 74 18201144486613975164
15042514 8 18409446977749746778
16945 1 18267317455807369356
19591789 44 18050849910066838654
20645477 70 17693929701391862853
21421861 104 17471858004882296097
21665062 11 17545057342729156979
2334 1 18195529426527312852
23419403 2 17487888123783539714
23559900 14 17407388144892562734
2748010 2 18270395139077123516
2871803 45 18197488524510056829
3091708 16 8986356354174333128
34934 24 17985253085293713269
352729 6 18411142407204502524
43471831 8 17977381629551323512
54173680 148 18410857676658379646
7364860 26 17186442339626154742
81228 2 18261398905121458394
8809292 202 18410291415243131117
9709674 26 18271808965512979238

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
5.87
4.4
0.93
2.76
1.41
-0.06
0.12
0.34
-3.33
-0.85
-0.44
0.3
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.252

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$