68862682
  -OEChem-04252400503D

 45 47  0     1  0  0  0  0  0999 V2000
    0.6928    2.8331    0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -3.0352    0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -0.5826    1.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    1.6974   -0.4509 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -0.5021    0.8666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -2.8058   -1.2692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    0.7304    1.3589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6847   -0.8164   -0.0780 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8355    0.6133    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    1.1833    2.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    1.8320    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191   -0.1369   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828    0.4678   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -0.6025    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -2.3222   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    2.8315   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    0.2926   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679    0.3046   -1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.0472    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -1.8262    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333   -0.9307   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158   -1.9907   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968    0.9304   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    0.6729    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    1.1146   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    1.4784    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -0.4348   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -1.3015    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    1.2594    3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.1667    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    0.4903    3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    2.5646   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    3.1114   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    3.6995   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    1.0938   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919    0.1657   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -0.2994    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -2.6621    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3305   -1.0534   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -2.9430    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687    1.2738   -2.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8151    0.8130    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -2.2123   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -3.7944   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340    1.6009   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68862682

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
37
12
32
18
27
16
11
30
25
31
29
26
38
10
22
15
24
4
19
23
36
35
28
8
34
13
9
14
5
21
6
33
20
7
17
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
11 0.63
12 -0.14
13 0.12
14 0.18
15 0.57
16 0.3
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
28 0.36
3 -0.9
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.48
40 0.15
41 0.15
42 0.15
43 0.37
44 0.37
45 0.15
5 -0.63
6 -0.8
7 0.33
8 0.47
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 5 acceptor
1 6 donor
6 12 18 19 23 24 25 rings
6 13 14 17 20 21 22 rings
6 4 5 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
23

> <PUBCHEM_CONFORMER_ID>
041AC2DA00000001

> <PUBCHEM_MMFF94_ENERGY>
69.3441

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 15502661459725721281
10366900 7 16630531726361462362
107951 10 17822014203039740787
11578080 2 17985817361853842280
12236239 1 18060143115240789985
12363563 72 16415479376059461480
12553582 1 18412825751090922282
12670545 2 18412830153353357438
12788726 201 17631746979642795873
128238 76 11242557530307497161
13004483 165 18264758866964878290
13224815 77 11386354942100060303
13583140 156 17967545570628872027
13944108 23 16960388289812427773
14115302 16 18273495684557696362
14251757 17 18042114375956884588
15099037 51 18409445856383649647
15183329 4 18337110068528807533
16752209 62 17988078881214928259
17349148 13 17775291538331542760
20775438 99 17193148704079733895
21033648 29 17968081015770115141
21069387 34 16343410808712537803
21781051 124 17917423294475501799
221357 26 18187921751394102573
22393880 68 18196665209797618620
23402539 116 17917993824096289809
23559900 14 18201996668708205120
2637199 183 17968649433237729857
3004659 81 18343019978294069118
3009799 131 18113899343526255524
3027735 51 17984986990177423829
339767 52 18343579630060942054
340366 18 18335138712920709735
350125 39 18339081596806301627
3729539 64 18045221544209377915
392239 28 9655281662007541941
4098825 35 16443072677696122654
44062 13 18410013268639734879
46194498 28 17749678496688439668
6287921 2 17463982619482720877
633830 44 17095801134952508932
6442390 28 15430040937494266545
7399639 24 17401769017414485649
9981440 41 15905111522570686955

> <PUBCHEM_SHAPE_MULTIPOLES>
482.83
11.27
2.81
1.61
1.39
0.53
0.6
0.07
-4.3
-1.3
-0.53
1.03
-0.55
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.824

> <PUBCHEM_SHAPE_VOLUME>
264.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$