2201959
  -OEChem-04262407033D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.4932    1.6670    0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -2.7843   -0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032    0.6242   -0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -1.6130   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -0.5283    0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -2.1543   -0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.2022    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    0.1277    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.5214    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    1.0675   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   -1.8801   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134    1.3802   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -1.1649    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -1.2709   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    1.0792    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394    0.4203    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -0.8521    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.8567    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763    2.7409   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.6245    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901    0.8564   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    0.4841    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    1.8171   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673   -2.1384    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -3.1267   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    2.1207    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007    0.6516    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265   -1.5925    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729    3.5081   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665    2.8026   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494    2.9783   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802    0.5600    2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    0.9913   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087    0.2920    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2201959

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
1
9
8
7
3
5
10
2
11
6
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.15
11 0.69
12 -0.14
13 -0.15
14 0.62
15 -0.1
16 -0.15
17 -0.15
18 -0.05
19 0.14
2 -0.57
20 -0.15
21 -0.01
22 -0.01
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
3 -0.28
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 3 18 20 21 22 rings
6 5 6 8 9 11 14 rings
6 7 10 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0021996700000004

> <PUBCHEM_MMFF94_ENERGY>
79.8352

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336821017915758360
11552529 35 16662625503886337666
11646440 116 17988371450155676137
12107183 9 17391334226712388953
12236239 1 17967531294568867328
12390115 104 18271257027776778305
12403259 118 18186515531455707916
12403259 415 18271522086903343080
12403814 3 17749101214529248335
12596602 18 16370729261721082089
12788726 201 17845938416096729720
12969540 114 17418085520762175925
13140716 1 18125437763796362072
13785724 45 17685202882029417826
14341114 328 17313101960219747720
14790565 3 18411704248756051361
15042514 8 18121785190970818083
15099037 51 18342741844553975376
15196674 1 18410573946765972219
1601671 61 18335420153754375204
17138139 8 12679163995378778796
17980427 23 17676496046974519341
19784866 170 18334577927746745763
19784866 9 18334008380924122210
200 152 15051740793572145352
20602899 9 15554450725158237975
20645477 56 18341332270631173403
21033648 29 18272076215067863129
21267235 1 18338807813271694099
21279426 13 18270123401038874694
21421861 104 17605260797402983330
21709351 56 18408880767431202245
22182313 1 18270139962216977335
23227448 37 18270116958187030037
23402539 116 18272927249820398188
23559900 14 18052814750157164955
23569914 152 16406482879848275741
2916195 48 18201711903459744776
293599 30 18413389821751122361
3004659 81 18335424544033462238
335352 9 18413107277865502100
34934 24 18341889706073641346
350125 39 18411421743852008641
3545911 37 18412266133852696505
3759504 43 18186523236621801387
495365 180 17203601615027734378
5104073 3 18262242093364714859
5385378 56 18270409286873509091
542803 24 17821730550403165008
59755656 215 18342462500577350254
59755656 520 17458344169484777626
7226269 152 18131348626891506320
9981440 41 18333453123494946979

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
12.57
2.3
0.83
4.37
0.53
-0.01
-5.66
-0.09
-2.15
0.42
0.5
-0.13
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.562

> <PUBCHEM_SHAPE_VOLUME>
222.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$