43704
  -OEChem-10091909213D

 38 38  0     0  0  0  0  0  0999 V2000
   -1.4125    2.3460   -0.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -2.3467    0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    3.5209    0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -3.5205   -0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    1.0980   -0.0115 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6411   -1.0971    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328    0.0004   -0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4684    3.2036   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -3.2041    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    1.2080   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -1.2079    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    0.0000    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    1.2081   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -1.2079    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    0.0002   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070    2.4673   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -2.4676    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    2.9553    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101    2.9481   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -2.9493    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -2.9548   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    4.2458   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -4.2464    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -0.0001    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    2.1603   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -2.1599    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    3.5239    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    3.2471    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    1.8921    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345    1.9055   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939    3.1183   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    3.6008   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357   -3.6019    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943   -3.1203    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345   -1.9067    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -3.5232   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -3.2461   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068   -1.8915   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
43704

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
53
39
5
30
47
25
34
54
46
2
43
19
27
17
4
14
21
48
44
18
12
51
7
45
32
56
55
50
23
38
10
35
31
11
29
20
26
49
16
52
36
15
13
22
8
6
28
24
9
40
33
42
3
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.09
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 0.13
16 0.63
17 0.63
2 -0.43
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.57
5 -0.52
6 -0.52
7 0.91
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
3 8 18 19 hydrophobe
3 9 20 21 hydrophobe
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000AAB800000001

> <PUBCHEM_MMFF94_ENERGY>
63.2572

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194120952470216018
104564 63 18410009961482962910
10688039 33 18042974357738506299
108634 29 18411982429735361631
11578080 2 17201899621781470906
116883 192 18339644567632724774
12293681 25 17702121166097769230
12403259 226 17685767322093695743
12553582 1 18122626325850233342
12788726 201 18189892192458516114
13032168 30 18129087945191187793
13052359 8 18335978662478997136
13134695 92 17905886233837257271
13140716 1 18267030642518177699
138480 1 16536793639270027885
14790565 3 16678945744204624405
14866123 147 18192425273812619818
14931854 50 18194374777032350189
15042514 8 18337110073319634034
17138139 8 17839982392375386973
18335252 114 18124017191375912927
19427546 62 18192713341205413901
19591789 44 18195248806254206358
20028762 73 17694483872226402727
20645477 70 17470160363276886885
21041028 32 18192999437603215127
21524375 3 17899984824787869240
21641784 216 17897739875289201788
21665062 11 17760945329988314099
2255824 54 17403454070439081621
23419403 2 17416953101137325968
23530152 11 18122063100522545748
23558518 356 18260270767800359530
25147074 1 17967813847951315954
2748010 2 17904508223686966691
3091708 16 9274868209639959840
352729 6 18340206263714028292
58779409 8 18264780861096554566
6025842 7 17617087019822903141
6438718 38 18059851757997927559
68521 5 18265338476827168462
7164475 11 18336270145383596540
7364860 26 17330554246405194116
7832392 63 17403464464286662391
81228 2 18261948665235737832

> <PUBCHEM_SHAPE_MULTIPOLES>
391.97
6.62
5.87
0.92
5.16
0
0
0
0
-7.51
0
-0.94
0
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.676

> <PUBCHEM_SHAPE_VOLUME>
226.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$