60403203
  -OEChem-05072404103D

 40 41  0     0  0  0  0  0  0999 V2000
   -2.2283   -1.5949   -0.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    2.3567   -0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    0.3526   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882    0.3307    0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -0.8814    0.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -0.2914    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    0.6688   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    0.0640    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    1.9844   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    1.3795   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -1.7039    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    2.3397   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024    0.5096    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    1.1544   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.8424   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    1.2632    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211   -1.4409   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174   -0.6903    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329    0.6647    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -0.6874    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729   -1.9681    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -2.9678   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    2.7889   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -0.6347    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835    1.7376   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -1.7666    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -2.2247    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -2.2721   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    3.3646   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -1.8358    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728    2.3168    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -2.4841   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743    1.2509    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5756   -1.1524    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060   -2.7186   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9277   -2.3437    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489   -1.7804    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -3.4122   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -3.0823   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -3.5141   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60403203

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 0.14
12 -0.15
13 0.09
14 0.54
15 0.08
16 -0.15
17 -0.15
18 0.57
19 -0.15
2 -0.57
20 -0.15
21 0.06
22 0.28
23 0.15
24 0.37
25 0.15
29 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.55
5 -0.55
6 -0.14
7 0.12
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0399AE0300000003

> <PUBCHEM_MMFF94_ENERGY>
88.8021

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18198064875120007759
10622 236 17913189138872775495
11405975 8 18272088348265623192
11524674 6 16917064447542816238
11578080 2 17272841268063976562
12107183 9 18339930290511868185
12236239 1 18413390933973598400
12553582 1 18334842918607442923
12633257 1 18342741831716384199
13140716 1 18339643468047133403
13167823 11 18408885165366585857
13288520 33 18408886222287308133
13551218 46 18340488880873030111
13862211 1 18188207607627487882
14341114 176 18412266129647412968
14420673 8 18339366270695027246
15196674 1 18410012177917949321
15209289 33 18260827107361528794
16110190 28 18412827996904948902
17492 89 18121218942065678027
17857418 61 18411417323650055668
1813 80 17676496008103405830
19141452 34 18342738528701975575
200 152 18413108363954469505
20028762 73 18341609339025050070
20612939 158 18114465655563662484
21267235 1 18408329877655880619
21709351 56 18113896048363401349
221490 88 18190466145796240106
23035841 295 18412265004519059746
23402539 116 18334573525278783764
23522609 53 18118999977187748420
23559900 14 18337383932955669833
23566358 27 18189901005067048493
23622692 118 18129369574733694727
3004659 81 18187362138192114649
335352 9 18410573972635905773
338550 245 18408890650340808838
350125 39 18410013234369504636
351380 3 18259982656772298034
4073 2 18116154553269563826
4214541 1 18410856551583059705
4325135 7 18334017207678001516
4340502 62 15482670161390989844
465052 167 18410296891785375910
5104073 3 18342462585843648345
559249 180 18410008806595384395
59755656 215 18130795516787352814
67856867 119 18340205322979781016
9981440 41 17255961693992609936
999808 66 17968391103750334747

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
13.79
2.6
0.75
6.74
0.41
0.02
4.59
-2.25
0
0.53
-0.26
0.13
-1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
906.692

> <PUBCHEM_SHAPE_VOLUME>
235.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$