736835
  -OEChem-06192423173D

 25 26  0     0  0  0  0  0  0999 V2000
   -3.7010    1.9501   -1.4845 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    1.6293    0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    0.3369   -0.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    0.8357    1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -1.1064    0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251   -1.1102    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    0.4959    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -1.5959    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -0.2420   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368    0.0880    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -1.8642   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -1.4285   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    1.5216    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416    0.0847    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    0.4048   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -2.6910    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -1.3019    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    0.6815    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -2.7953   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -2.0064   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    1.5099    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.4015   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403   -1.6555   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -0.3547   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    0.5013   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
736835

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
35
7
6
37
13
23
18
33
20
39
10
36
3
40
9
19
41
8
28
38
17
16
2
14
15
25
12
5
24
31
34
4
26
21
30
29
32
22
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 0.56
14 0.57
15 0.35
18 0.15
19 0.15
2 -0.36
20 0.15
23 0.37
3 -0.36
4 -0.57
5 -0.73
6 -0.14
7 0.08
8 0.44
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 2 3 7 9 13 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000B3E4300000001

> <PUBCHEM_MMFF94_ENERGY>
28.6231

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18042395851508829165
10608611 8 18410577326694049299
11543360 7 13758081835127977584
11715629 250 18408039607018807455
117890 22 9871167493430837397
12006461 19 10663812010047369205
12251169 10 12324241672170944803
12654215 9 18342460335549699318
12670546 177 18201145625238751295
12730499 353 18411143511480933771
13294875 104 18116417159753726010
13764800 53 17386296385383729009
15775835 57 17894625955094968617
16945 1 17774182191830390002
17357990 137 16081381747015964431
17834072 32 18186801396137162229
18186145 218 18341342118848836274
200 152 16773805783498831578
20281475 54 10447928407939219539
20645477 70 17989216923311204526
20767249 271 18113894944720083005
21524375 3 18410853304091905378
21639500 275 18060136548256665896
21947302 44 18342739598138510042
231179 274 18333166159101138120
23402655 69 17988645155889865049
23557571 272 18114472244576101283
23559900 14 17917443077136733092
25 1 18343030973056938602
2748010 2 17485380194223092634
305870 269 17822005385149680307
3082319 5 17131833136364910625
4028521 119 18410290303010196733
8050 44 18411415133369780417
81228 2 17827101776596158011

> <PUBCHEM_SHAPE_MULTIPOLES>
287.97
7.32
2
1.18
3.63
0.11
0.06
4.35
1.8
0.06
0.28
0.37
0.16
1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.849

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
