2288311
  -OEChem-05092410483D

 31 32  0     0  0  0  0  0  0999 V2000
   -1.7847   -1.6870   -2.0813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462    0.4072   -0.1560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.6709    1.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    2.3636   -0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    1.6725   -0.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    0.3158    0.3453 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    1.9685   -0.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -0.0730    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -0.5725    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -0.1345    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    1.5958   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -0.8515    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    1.2514   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -0.5638    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -0.8979   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    0.0766    1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789   -0.8731   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692   -0.5986   -0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    0.3758    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787    0.0382    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -2.1425   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.7288    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -0.7576    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -1.8298    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    2.8875   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    0.3485    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451   -0.3378   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -0.8607   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775    0.8722    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860   -2.6224   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649   -2.7221    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 17 21  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2288311

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
3
7
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.44
11 0.69
12 -0.18
13 0.62
14 0.03
15 0.18
16 -0.15
17 -0.29
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 -0.3
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.49
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 14 15 16 18 19 20 rings
6 6 7 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0022EAB700000001

> <PUBCHEM_MMFF94_ENERGY>
51.8814

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16732979843139049715
10369192 42 16593116638390371628
11370993 70 16845857892499792558
11471102 20 18187363267874028072
11578080 2 17913454018048283801
11796584 16 16988846102975055406
12011746 2 18113622252830244691
12236239 1 18273214210066243307
12553582 1 18262228937700993330
12670546 56 17704353251589221360
13140716 1 18042403711177219946
13533116 47 18131069346331528920
14739800 52 17059766853767003720
15081414 286 18187652461134381924
15196674 1 18261113036208574553
15848702 151 18272656710125919558
17349148 13 17275103937938538989
1813 80 18339089190017817878
18186145 218 17749103435090611106
18335252 114 18340195324902480365
19141452 34 18131627889770220190
19489759 90 16056882412109668827
19784866 140 17968380027156245962
200 152 18341891887658435153
20612939 158 18334863835309313876
20645477 70 18334010622923359118
21267235 1 18335990796109800603
21728266 224 16916775327671751551
221357 26 18260264118542372868
22182313 1 17968360308982593092
23175994 123 17822015311145921381
23402539 116 16415474935770263129
23557571 272 15051748472794433680
23559900 14 18113620122663713456
2838139 119 18263070051828863157
2871803 45 18040716939965036728
29717793 49 18202566163785622725
3004659 81 17775289348478802054
34797466 226 14779559954181143362
34934 24 18340485693848975885
474 4 18189052173468828481
5104073 3 18188489202219685753
633830 44 18114457959029480690
8272917 22 18335420132564251963
9971528 1 18341891896823311272
9981440 41 17190645201212038064

> <PUBCHEM_SHAPE_MULTIPOLES>
408.34
11.64
1.94
1.28
2.27
0.2
0.06
-1.73
0.39
-2.15
0.76
0.61
-0.35
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.533

> <PUBCHEM_SHAPE_VOLUME>
231

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$