57214080
  -OEChem-04192407203D

 42 45  0     1  0  0  0  0  0999 V2000
   -0.9724    0.5427    1.5499 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885    0.1356   -0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -1.9994   -1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660    0.8064   -1.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -1.8953    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733   -1.0612   -1.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -2.4262    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593   -1.1196    0.5124 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -1.4962   -0.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836    0.1637    0.4018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4695    1.2558    0.9389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7927    0.9782    1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -1.2054    1.3828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8976   -2.0288    0.2709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2936    2.5278    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -1.7880   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    0.4068   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -1.4744    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.8751   -0.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7268    0.6327   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -1.5393   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    1.4713   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    1.1766    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    2.8540   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    2.5592    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    3.3980   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    1.7134    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.4944    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604   -1.7260    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -3.0889    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462    2.9543   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157    3.2852    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    2.3848   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   -1.1200   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0042    0.2988   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -1.0945   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    1.0612   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    0.5452    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377   -1.5026   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499    3.5068   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    2.9829    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    4.4744    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 35  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57214080

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
36
27
37
35
2
19
14
30
17
11
9
32
33
18
25
29
23
21
4
22
24
5
15
8
13
3
34
28
26
16
20
6
12
7
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.36
10 0.15
11 0.05
12 -0.2
13 0.44
14 0.28
15 0.09
16 0.58
17 0.72
18 0.57
19 0.27
2 -0.65
20 -0.14
21 0.66
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.1
28 0.1
3 -0.57
34 0.37
35 0.5
37 0.15
38 0.15
39 0.5
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.65
7 -0.57
8 -0.43
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 19 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 2 4 17 anion
3 6 7 21 anion
6 20 22 23 24 25 26 rings
8 1 8 10 11 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0369048000000001

> <PUBCHEM_MMFF94_ENERGY>
69.3008

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.262

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18197783403916005257
11370993 70 18337103587391788552
11640471 11 18340208599664612403
12156800 1 16235282399890804736
12166972 35 18343580711690860067
12403260 363 18342174419207565681
12422481 6 18268124554036393864
12788726 201 16844750663206371257
13140716 1 18339093651908667675
13224815 77 18339931535624758616
13583140 156 17967540038837731675
14347329 18 16588860144872812612
14466204 15 18264486196613199738
14713325 29 15583774890130059180
1601671 61 18341623564620827022
17349148 13 17917151602431730434
17492 89 18341336698927981462
17980427 23 17917145010004779042
18335252 114 18120363264822066173
192875 21 18342738472841046360
20715895 44 18337096887886378573
21033648 144 18410008857702449661
21033648 29 17530679888403403845
22749437 52 18264770041857988904
23227448 37 18335418032330304631
23559900 14 18343018913131403106
345986 75 17317308529132300234
4409770 3 17540529124839440342
469060 322 17614300174204520251
474 4 18261674890961133688
508706 21 18114461163001678941
5895379 119 17702960127723810088
9709674 26 18337114586934460866
9981440 41 17906448089211958192

> <PUBCHEM_SHAPE_MULTIPOLES>
493.74
9.46
3.38
1.47
0.82
1.25
0.04
0.74
1.56
-3.1
0.07
0.88
0.07
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1063.477

> <PUBCHEM_SHAPE_VOLUME>
273.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$