1716526
  -OEChem-04192422393D

 53 55  0     1  0  0  0  0  0999 V2000
    0.8376    1.0719   -1.0550 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -3.6161   -0.6079 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -2.5844   -0.5986 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -2.7067    1.2318 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -1.1662    1.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.0291   -2.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -2.6807    0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -2.0125   -2.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547   -0.5984    2.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    2.1393    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477   -1.2842    0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -0.0903    0.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    0.7283   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258    1.0032    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    2.1106   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656    3.3045   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338    2.8985   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    1.6133   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -0.4150    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -0.3565   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -1.2314   -0.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299   -1.5177    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -2.5415   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -1.1666   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    0.1474    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    1.3685    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452    0.1556   -3.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604   -2.2141    2.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    1.9185    2.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392    1.4550   -4.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298    3.1036    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    3.1932    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    0.1005    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    1.3163    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357    1.7095   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774    2.4411   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354    4.0968   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    3.7224    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025    3.7035   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    2.7643   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -2.1083    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    0.5800   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    0.1917   -4.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -0.6798   -4.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -2.6471    3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -2.9810    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281   -1.7813    3.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339    1.5192    3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    1.4410   -3.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    2.2982   -3.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    1.6282   -5.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    3.8046    3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131    3.9066    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 22  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  1  0  0  0  0
  6 27  1  0  0  0  0
  7 22  2  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
 10 26  1  0  0  0  0
 10 32  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 41  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 32  2  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1716526

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 -0.28
11 -0.85
12 -0.73
13 -0.18
14 0.18
17 0.18
18 -0.14
19 -0.09
2 -0.34
20 0.12
21 0.73
22 0.81
23 1.02
24 0.66
25 0.71
26 0.05
27 0.28
28 0.28
29 -0.15
3 -0.34
31 -0.15
32 -0.01
4 -0.34
41 0.4
42 0.37
48 0.15
5 -0.43
52 0.15
53 0.15
6 -0.43
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 11 cation
1 11 donor
1 12 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 1 13 18 19 20 rings
5 10 26 29 31 32 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
001A312E00000001

> <PUBCHEM_MMFF94_ENERGY>
53.5938

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.831

> <PUBCHEM_SHAPE_FINGERPRINT>
10721379 63 15974089478828080159
10764073 3 16882170174967610993
11578080 2 16226609551434820060
12160290 23 16845572054179225859
12549972 3 16371831968915270056
12633257 1 17896895256737004867
12788726 201 18201717418393002779
13965767 371 18116736061085990069
15219462 58 17558521795035902258
15295992 7 17097194052975903924
17974551 9 17532399515603809217
1813 80 12613627639401765953
20600515 1 16190071559682937095
21304303 282 17057489610387104023
21860390 5 17550402739014775789
22440779 20 15938395628864767562
22907989 373 17988647449470992313
23598288 3 18131355232076407827
26353 1 15981696879332128133
3380486 145 15287902851544725727
469060 322 17387410366197455437
497634 4 18191872442653740524

> <PUBCHEM_SHAPE_MULTIPOLES>
595.4
8.95
4.18
3.79
6.2
0.17
2.68
-6.19
-5.38
-0.15
-0.84
-4.32
-0.9
-4.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1261.73

> <PUBCHEM_SHAPE_VOLUME>
334.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$