5896
  -OEChem-04192401313D

 31 33  0     0  0  0  0  0  0999 V2000
    4.0566    1.4825    0.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -1.7771   -0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.4048    0.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.7042    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -0.5983    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.6416   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956   -0.9455    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.4278   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -0.6996    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    1.7979   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.4662    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -1.4456    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    1.3164   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    1.7025   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399   -0.5496   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936    0.8175   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.7252   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903   -0.6119   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -2.1577    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -2.4494   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -1.6658    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    2.7589   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770   -2.5000    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135    2.3742   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    2.6076   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9643   -0.9118    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    1.4956   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    0.2076   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.4453    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -1.5411   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    1.3458    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 31  1  0  0  0  0
  2 17  2  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5896

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.44
10 -0.15
11 0.12
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.57
18 0.06
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.14
31 0.4
4 0.29
5 -0.14
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
5 4 5 6 7 8 rings
6 5 6 9 10 11 14 rings
6 7 8 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000170800000001

> <PUBCHEM_MMFF94_ENERGY>
71.1812

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18408609167048099710
11132069 177 18335135406006933425
11401426 45 18410290306867073643
12032990 46 18410014342428381785
12403259 226 18339356491739997657
12403259 415 18335695040451733389
12715332 25 18131070476288145167
13288520 33 18410858750073175622
13675066 3 18410855507573320761
13690532 89 18409730664175678777
13862211 1 18408316679237574555
14115302 16 17894641378101119022
14866123 147 17407409035407892106
14911166 2 18334857203689670957
15042514 8 18191310584150097787
15099037 51 18408604755831960439
15196674 1 18410011060967840105
15375358 24 18412544327416422634
15536298 74 18412824706991765624
15848702 151 17988087685929702263
16945 1 18120096332372159809
17804303 29 18408888455680897085
17834072 8 18335416851103353237
1813 80 17312821584738840932
18186145 218 17748819743678628109
19141452 34 18272651276944934391
200 152 17775282750844344363
20374829 77 18408602535465776050
20645477 70 18131072615165885070
21029758 11 18341892995770774345
21267235 1 18409175415051393331
21279426 13 18193556658043708303
221490 88 18190749819680278723
2215653 11 18343300327588279167
23175994 123 17704076196112980097
23402539 116 18342170059857958343
23559900 14 18341609347888830072
3004659 81 18114748136433203670
335352 9 18408885127482137221
34934 24 18339073886949199498
3545911 37 18411139138438926075
4214541 1 18410856542665895569
4990 188 18411421678741800942
5104073 3 18410856576835561937
59755656 215 18261107431872391295
633830 44 17676205809626116567
69090 78 18343579668224933551
7364860 26 18194966464000641628
77779 3 18411419522620550585
8809292 202 18187650253705223371
9709674 26 18263928919805109035
9981440 41 17181937082110760281

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
10.38
1.84
0.66
4.2
0.14
0
-1.73
-0.48
-0.05
-0.03
0.1
-0.02
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.29

> <PUBCHEM_SHAPE_VOLUME>
191.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$