136555842
  -OEChem-06192423323D

 30 31  0     0  0  0  0  0  0999 V2000
    5.9331   -0.0998   -0.1151 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    0.9447    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    0.4740   -0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    0.0510   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -0.7455    0.9886 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    0.4517   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    1.2645    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -0.7642   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    1.6517    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -0.3447   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539    0.2381    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    0.4209   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579   -0.1751    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -0.8800    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -0.9399   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -1.5475    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    1.0898   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    2.1666    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    0.6757    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -1.4674   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -1.3028   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    2.1958    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    2.3221   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    0.2636   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -1.2431   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116    1.0606   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -1.4872    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276   -1.2791   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292   -2.3992    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -1.2351    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136555842

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.12
10 0.3
11 0.62
12 -0.3
13 0.12
14 0.14
15 -0.14
16 -0.3
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.66
30 0.15
4 0.31
5 -0.71
6 0.26
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 5 acceptor
5 4 5 12 13 14 rings
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0823AD4200000001

> <PUBCHEM_MMFF94_ENERGY>
24.2273

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 17845933051714049603
10726558 24 8502382130928186313
11046707 91 18335419088934353375
11089746 13 9511455603120398786
11132069 177 17418370294590346037
12119455 92 13614519645234274908
12236239 1 18335140882512229164
12251169 10 17775002418777223583
13214271 11 18060419088986854173
13288520 33 18260548935483570575
13675066 3 17275105024475691421
13760787 19 18113897109452223629
14123238 8 17167580488545794478
14252887 29 17846506928101130238
14576447 43 17894909637864399434
14911166 2 12396298171029031623
15295992 7 14117225221876301410
15375462 189 18411971477436725130
17834072 33 18041000678289253174
17959699 21 9583221852104501550
18222031 100 18201708592076622885
187816 3 12829204477470216933
19433438 15 11383822792743940680
19489759 90 11746932092532581478
19784866 170 17917154901166924445
200 152 17240480303652423092
20028762 73 17702099382129866599
20261772 1 17988922305597307471
20621476 66 9295299356256560951
20645477 56 16415474948053823652
20645477 70 16588573228320561794
21029758 27 18413669127622097333
21618674 57 14764348232554536054
21637258 2 17822843277671756227
22079108 93 18188485891485597952
22485316 2 17749103374950434901
2297311 6 17988372507250386908
23402539 116 11963389665385340170
23402655 69 11169902892728147079
23559900 14 17458627890264958564
2838139 119 11959738136031030739
2871803 45 15647046045377854242
351380 3 18335701676081149699
465052 167 18339368581930524199
5104073 3 18129941161929580594
5283173 99 12324232884346643574
633830 44 13470396790979308196
69090 78 16153427255284576544

> <PUBCHEM_SHAPE_MULTIPOLES>
310.33
11.34
1.31
1.07
3.94
0.14
-0.07
-3.57
1.85
-1.16
0.22
-0.09
-0.13
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.43

> <PUBCHEM_SHAPE_VOLUME>
180.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
