69392651
  -OEChem-04262409353D

 34 35  0     0  0  0  0  0  0999 V2000
   -2.8224    1.7261    0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358   -1.6928   -0.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7964   -1.0830    1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -0.3885    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    1.4903    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    1.0048    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    0.0687   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -0.4664   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    0.6368   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    1.4517   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    0.9795   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    0.0928    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    0.3763    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -1.8434   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589   -0.1581    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -2.3777   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -0.7823   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4410   -1.5351   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    2.5003    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    1.5354    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    2.5251   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    1.0560   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    0.6282   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    2.1640   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    1.3203   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -0.2897    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974   -2.5171   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666    0.4300    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.4498   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -1.9525   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243    2.4293   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801    2.2549    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099    3.5480    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -2.6078   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69392651

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
16
24
5
9
25
2
12
13
3
22
21
1
18
6
10
26
15
20
17
4
19
23
11
8
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.15
11 -0.15
12 0.16
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.66
18 -0.15
19 0.28
2 -0.65
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
34 0.5
4 -0.62
5 0.14
6 -0.14
7 0.31
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 17 anion
6 4 6 7 10 11 12 rings
6 8 13 14 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0422D90B00000007

> <PUBCHEM_MMFF94_ENERGY>
60.6641

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18342176661133287928
12107183 9 18121499051253013744
12236239 1 18113899386154103673
12507560 40 18202275939960757544
12670546 56 18341889731505744185
13167823 11 18410292540461259018
13583140 156 17417798574266253032
13675066 3 17775279461268556816
13760787 5 16732985310595565416
14251751 93 18412259519539997535
14420673 8 18267028245721490438
14573314 32 18343301461512450988
14866123 147 16906108669229046578
15042514 8 18266464390120683427
15442244 35 18408323306414329756
15536298 74 18336825385485625408
15848702 151 18409167705759008062
17492 89 18264773340245374083
17804303 29 18413388760931019617
17834072 33 18335986475446774756
17834074 16 18413671309639375142
17844677 252 18341057401325181352
1813 80 17385445423122989644
18186145 218 15791733044299163660
19141452 34 18409730616925705500
19422 9 18334295400587612604
200 152 18189328143009271335
20281475 54 18333446552120675668
20645477 70 18411139160641951334
21065199 12 18272366524850050640
21267235 1 18261680384672990355
23402539 116 18272083938077950397
23557571 272 18059866077408628305
23559900 14 18270956963791350416
3004659 81 18334861598243314926
312423 11 18114759242601238397
350125 39 18411422774596511539
4214541 1 18411982455278305001
4990 188 18334294266890209250
5104073 3 18412545426769808752
559249 180 18338513032676340938
57100710 210 18130504262032530495
573450 72 18410289211639909312
59755656 215 18410855417890912047
633830 44 17167869664188169080
77779 3 18411701010550897296
7970288 3 17693653028194578383
9709674 26 18264774435535738242
9981440 41 16963518006236483753

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
10.44
2.29
0.91
4.87
0.09
0.01
-2.3
0.19
-1.91
-0.13
0.59
-0.01
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.386

> <PUBCHEM_SHAPE_VOLUME>
202.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$