12218868
  -OEChem-03252311103D

 38 41  0     1  0  0  0  0  0999 V2000
   -0.7573   -0.4382    1.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    2.2572   -0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -1.7549    0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -1.6984   -0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -0.3052   -1.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    1.9139    1.0436 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0492    0.7689    1.5677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8940    1.1171    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    2.8933    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    0.5141    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -0.2033    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    1.2561   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    1.5166   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732   -0.4942    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -1.1687    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    0.9673   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081    0.5548   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -0.7790   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -0.7686    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793   -0.0417   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -3.0707    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576   -3.0363   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    2.4400    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    1.0089    2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    3.6163   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    3.4708    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    2.5490   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   -1.0739    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618   -2.1765    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    1.5352   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034    0.8484   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828   -1.0027   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -3.0921   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -3.4289    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623   -3.7345    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077   -3.4722   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -3.6319   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -3.0991    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  2  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12218868

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.14
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 0.08
21 0.28
22 0.28
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.45
4 -0.36
5 -0.53
6 0.14
7 0.42
8 -0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 6 7 8 11 rings
6 10 12 14 16 19 20 rings
6 2 6 7 9 10 12 rings
6 8 11 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00BA71F400000001

> <PUBCHEM_MMFF94_ENERGY>
89.5244

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.068

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335420106561950009
10928967 22 18128820931237929727
10948715 1 8718826517719623977
11221954 11 13192058815205151254
11578080 2 18270385114866717400
11640471 11 8358264704773455617
11796584 16 18131918147891494383
12035759 4 17752197297370372160
12363563 72 17775567545925707425
12390115 104 9222938344164135266
12403259 118 9295291608029732975
12553582 1 18338531797340757354
12644460 14 15338546258610186632
12670546 177 17894911849303019631
12788726 201 18196386818117316008
12824470 246 18131077073251975171
13544653 18 17132111346734193537
13911987 19 17755322389086024884
14576447 43 18409732897833089910
14950920 106 13110960903240581174
15163728 17 12468909833138847495
15238133 3 7925911470283092870
15342816 4 18343589559629289078
15534591 1 11169922687995369201
16945 1 18268993089800212201
17349148 13 17894910716238924408
18186145 218 16081377327742348200
193927 3 17775293789010639047
19862831 5 17749111045693583880
200 152 18187933850437871980
20626108 58 18411127043980079098
20739085 24 12607405503305942146
20775438 99 17546986981579086231
21452121 199 18201717422250230841
21503847 285 9151180878409420530
22393880 68 18409736157755375036
231179 274 13117992318685971573
23379529 103 18198631131955939863
23559900 14 18270386197435118712
238 59 17751365203228004146
2748010 2 16961843428462263497
394222 165 13684032058995986995
4280585 95 17832990438926435086
44062 13 18412821383357238831
46194498 28 17604705707060404527
463206 1 18411978091866514571
474 4 8285938868895960403
633830 44 16732988570127726397
7808743 9 8213842808814522358

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
8.72
2.97
1.37
0.48
1.1
0.03
7.66
-3.42
0.65
-0.16
-0.51
-0.17
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
947.171

> <PUBCHEM_SHAPE_VOLUME>
224.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$