70024127
  -OEChem-04262418023D

 33 33  0     0  0  0  0  0  0999 V2000
   -4.8513   -0.5372    0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -0.5572    1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    0.3827    0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -1.8792   -0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114    0.5040   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    0.1722   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325    0.0935   -1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174    2.0038   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -0.2557    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -1.1470   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    1.1911   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -1.4471   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    0.8908   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -0.4283   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -0.7406   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    0.2041    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    1.5503    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088   -0.9927   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    0.5511   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    0.4080   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    2.3591    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    2.6264   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    2.1867   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -1.9565   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    2.2322    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -2.4815   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    1.7157    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -1.0020    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -0.4685    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734   -0.2336   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    2.2390   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869    2.0080    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7467    1.4506    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70024127

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.09
15 0.63
16 0.28
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.43
4 -0.57
5 0.2
6 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 acceptor
3 1 2 9 anion
3 5 7 8 hydrophobe
6 6 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
042C7BBF00000001

> <PUBCHEM_MMFF94_ENERGY>
47.8903

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.509

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 14907889527126310076
12032990 46 18337397036742406918
12236239 1 17418096520431857571
12390115 104 17987253165189308888
12507557 5 17749387087326019589
12507560 40 18335422331370943814
13214271 11 18408885109985782765
13296908 3 18261959548266134302
13583140 156 17313370258294699284
13675066 3 18186520999434073646
13760787 5 18201715124547865262
14251752 14 13470420946313230856
15196674 1 18339922615146366284
15309172 13 18131633348678817647
15375358 24 18334573534285449778
16945 1 18413106160752096335
17834072 33 16988558043865908492
17862501 102 13839980023790352972
18186145 218 17677335996095105966
18785283 64 17971766720211555700
19026448 4 17676767578632525094
19026448 5 16415477125676121814
19489759 90 16370999702615338844
200 152 18272643546604727119
20279233 1 17822013094562936427
20281475 54 16773792559162834206
20325693 3 14189576347222433309
204376 136 18343020012659179742
20645477 56 18412823621045443884
20645477 70 18198616649373417758
22854114 59 18342462538556737939
23402539 116 18272080604450112109
23402655 69 17988353780623283620
23557571 272 17313100834843468421
23559900 14 17677054517277426850
296302 2 18342174440550546260
3286 77 14562814391128528662
3545911 37 18411140251637361078
449060 50 18411701002340569588
5104073 3 18263645078359246352
542803 24 16917069970949404976
543368 44 17060053817516511896
573450 72 15140673687551540496
58051976 100 11671774962378783541
633830 44 18269835311564783798
90127 26 18339651035948307370

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
10.23
1.62
1.04
9.22
0.17
0.06
2.49
1.56
0.6
-0.07
-1.32
-0.1
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.212

> <PUBCHEM_SHAPE_VOLUME>
187

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$