60210729
  -OEChem-05052421133D

 45 47  0     0  0  0  0  0  0999 V2000
    3.7127    2.6550   -1.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937    2.4069    0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    2.9685    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018    2.7357    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428    1.6405    1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260    1.8978   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    0.5807    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    0.6834   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789   -0.5593    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741   -0.3390   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143   -1.5733   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -1.4620   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -2.7464   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -2.7104   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -4.0800    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -1.5041   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -1.1480    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -0.7094   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    0.0028    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    0.7975   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362    0.4414   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -1.9762    2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052    1.9978   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    3.6234    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    3.4803    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784    2.2239    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    3.6939    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    1.2613    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053    1.8177    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    2.5155   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158    1.5910   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.6466    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -0.2627   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948   -2.2337   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -3.6379    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -4.3292   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -4.0537    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -4.8975    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -0.9741   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306    0.2783    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.0294   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056   -2.0874    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -2.9659    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -1.5180    2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    3.4626   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 45  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60210729

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
16
9
13
14
15
20
3
11
26
22
19
25
5
24
17
6
23
4
12
27
7
21
8
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.65
10 -0.15
11 0.03
12 -0.15
13 -0.17
14 -0.18
15 0.14
16 0.03
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 0.09
21 -0.15
22 0.14
23 0.63
32 0.15
33 0.15
34 0.15
35 0.15
39 0.15
40 0.15
41 0.15
45 0.5
5 0.14
6 0.14
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
3 1 2 23 anion
6 16 17 18 19 20 21 rings
6 3 4 5 6 7 8 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0396BE2900000001

> <PUBCHEM_MMFF94_ENERGY>
69.0763

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18130788979330169581
10937287 8 18411707556002207985
11477941 20 17337036357362582140
11640471 11 18408038520028084614
12107183 9 18335408046984873122
12173636 292 18411987983222962095
12403259 327 16953115106124229475
12633257 1 17822838802500145128
12655364 131 17172041267755589008
12788726 201 18269827782898882191
13134695 92 17607237658958915114
13140716 1 18262802852463146131
13583140 156 17532092705047444675
13965767 371 18115025191044294892
14123250 116 18339646736406729105
14142880 1 18115023138255467447
14739800 52 18055326271618384256
14955137 171 17904213524628044114
15342168 16 18336832992105153133
17974551 9 15216927937057702241
17980427 23 18055323904716766098
18981168 100 18267608860606199371
19319366 153 18194937718597225519
20510252 161 18048599514676213390
20715895 44 17903900177147325461
20739085 24 17832700176050588786
21475661 188 17463409413506352485
21864079 5 18411705356899428369
22149856 69 17916306031974361265
22749437 52 18269829818407054937
22849341 161 17900533489706906018
22907989 373 18196371648360703335
23419403 2 14372026394447433359
235170 7 16128377129182720140
23559900 14 17488457464722338510
469060 322 17462016658427126651
474 4 18194118517349807683
49207404 50 18045807623209710203
5048184 11 18411986849014310389
5895379 119 17772752667515674416
6034566 193 18189632668701615253
6328613 192 18408890655511482260
7808743 9 18339368590277774672
9981440 41 18340760541881144378

> <PUBCHEM_SHAPE_MULTIPOLES>
461.59
8.06
4.24
1.59
0.74
1.22
-0.24
-8.41
0.17
-0.19
-0.3
0.29
-0.18
-2.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
999.552

> <PUBCHEM_SHAPE_VOLUME>
253.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$