6603946
  -OEChem-05062423303D

 38 37  0     1  0  0  0  0  0999 V2000
    1.7084    2.0993   -0.2932 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -0.6471    2.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -1.5830   -1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    0.7320   -2.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1651    1.2675   -0.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    0.3764   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273   -1.2492   -1.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    4.4523   -0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -0.5052    0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720   -1.4069    0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750   -1.1721    0.7186 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    3.4692    0.6794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -0.8743    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.3887    0.8644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5523   -0.7403   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0860   -0.9174   -0.3646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3866   -0.6257    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    1.0668    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -1.1061    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4281    0.4685   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -1.8237    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -0.8924   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -0.0461    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677   -1.7949    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -0.9318    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.1549   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -1.6111   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905   -1.5878   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -0.4761   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    1.5062    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    1.1033    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918   -2.3421    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0451   -1.5046   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -0.7678    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -2.6507   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -2.2027    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732    1.6247   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    0.9624   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 20  1  0  0  0  0
  4 37  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  6 38  1  0  0  0  0
  7 22  2  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6603946

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
51
48
44
10
24
54
33
42
43
5
29
57
47
35
8
26
14
38
18
7
34
41
21
40
12
55
4
50
52
39
31
30
45
17
37
28
11
36
9
32
56
20
27
15
13
49
6
22
3
46
2
53
23
16
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.04
10 -0.99
11 -0.73
12 -0.03
14 0.36
15 0.06
16 0.33
17 0.57
18 0.23
19 0.57
2 -0.57
20 0.66
21 0.36
22 0.66
29 0.37
3 -0.57
32 0.36
33 0.36
34 0.37
37 0.5
38 0.5
4 -0.65
5 -0.57
6 -0.65
7 -0.57
8 -0.16
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 cation
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 4 5 20 anion
3 6 7 22 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0064C4AA00000001

> <PUBCHEM_MMFF94_ENERGY>
28.204

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.017

> <PUBCHEM_SHAPE_FINGERPRINT>
12166972 35 17988925586783217985
12596602 18 12901544616195820237
12616971 3 17418373636512771419
13590594 115 18337679602862941913
14170010 4 18342175613414273928
14863182 85 16200161988538996654
15048467 5 16877948226426454094
15183329 4 18336265652457563923
167882 2 18195531617567561560
16988056 13 18334571395276614836
17844677 252 18410577306115979291
1813 80 18059028206877710414
18186145 218 17967802856787172795
18222031 100 18202847630605233890
21709351 56 18341887511572317263
221357 26 18335415755734036613
22289505 5 18335135380342598844
23402539 116 14405180651944736275
23559900 14 18272644692686009115
3009799 131 18410293619041174448
5281201 14 18409162238756036089
633830 44 18261939830925827291
7471813 234 17703792530645205768

> <PUBCHEM_SHAPE_MULTIPOLES>
395.59
15.17
2.94
1.3
10.44
4.91
0.01
-4.77
6.07
-3.64
-0.15
0.48
-0.04
1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.68

> <PUBCHEM_SHAPE_VOLUME>
239.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$