14854591
  -OEChem-05082421373D

 48 51  0     1  0  0  0  0  0999 V2000
    1.1054   -1.8774   -1.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -0.9851   -0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    2.4129   -0.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144    1.9451    0.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -0.0126    1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    3.3911   -2.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7368   -0.0874   -0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    0.8293    2.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526   -3.5364    0.7981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -2.2995   -1.2670 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7690    4.6653   -0.9198 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157   -2.1790    0.8860 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5025   -3.3805    0.7625 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5809   -1.2440   -0.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2213   -3.5725   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    0.0936   -0.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7035   -0.1498   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.3469   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    1.1358   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269    0.7899    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -1.5790   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -0.3616    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958    0.5484    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -0.6329   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178   -0.1572    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    3.4809   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817   -0.8826   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    1.8377    2.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    3.1546    2.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -1.7113    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -3.7334    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -3.8512    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378   -3.9413   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -4.3355   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    0.5048    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.9506   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    1.1281   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -2.5001   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952    1.2907    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075   -1.1238    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752    0.3424    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    0.4754   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842   -1.8359   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116    5.5537   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    4.6877   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988    3.4171    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807    3.0747    3.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    3.9262    2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 22  2  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 26  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14854591

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.26
10 -0.49
11 -0.8
12 -0.04
13 -0.04
14 0.65
15 0.46
16 0.14
17 -0.14
18 0.1
19 0.28
2 -0.43
20 0.08
21 -0.15
22 0.66
23 -0.15
24 0.09
25 0.06
26 0.78
27 0.42
28 0.66
29 0.06
3 -0.43
30 0.1
31 0.1
32 0.36
38 0.15
39 0.15
4 -0.23
43 0.06
44 0.37
45 0.37
5 -0.57
6 -0.57
7 -0.57
8 -0.57
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
1 9 donor
6 1 10 14 16 17 18 rings
6 17 18 20 21 23 24 rings
7 1 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00E2A9BF00000004

> <PUBCHEM_MMFF94_ENERGY>
100.705

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.387

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 12679453214091287473
1100329 8 18264485268383350830
11578080 2 17765683885817625296
12293681 160 17914354595327933369
12788726 201 17987534743503573888
13004483 165 18046892789361958347
13140716 1 18193271021307341767
13965767 371 17622183268732852920
14223421 5 18052813646181504959
14787075 74 18058435659608488963
14955137 171 18260832617936555278
15420108 30 17551542962405623880
16945 1 18262224599462335927
20510252 161 17845932927249727267
20600515 1 18268698567292552564
20642791 178 18336826523921042725
20691752 17 18119551863663422646
20739085 24 18267313032123014255
23419403 2 16686472850610130446
23559900 14 18262784277446872823
3380486 145 15889970692877986411
350125 39 18126277546167988394
35225 105 16600746166364669012
3797600 57 17702652259877887338
392239 28 17917134078817548562
394222 165 18190471647570361313
469060 322 18334857173772859632

> <PUBCHEM_SHAPE_MULTIPOLES>
534.91
6.28
4.91
2.06
3.89
2.36
-0.96
-1.5
0.14
-2.16
0.74
-0.32
2.24
-1.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1162.832

> <PUBCHEM_SHAPE_VOLUME>
285.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$