551161
  -OEChem-04252409203D

 42 44  0     0  0  0  0  0  0999 V2000
    0.7538   -2.6114   -0.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    2.5835    0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728    2.3553   -1.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -0.9461    0.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -1.3453    0.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565    1.8318    0.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -1.6752   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -0.9169    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -1.2457   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905   -0.5035    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -0.4194    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    0.8826    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352   -0.9669   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022   -1.4170    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962   -0.9399   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    0.4138    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    1.3907    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -1.8594   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    0.8524    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -1.4202   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492   -0.0662   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    2.5053   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    3.5175    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -2.7514   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -1.5088   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -0.2355    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -1.9177    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -0.2168   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451   -1.8933   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -0.6056    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    0.5543    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6203    0.0698   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1534   -1.0834    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -1.6221   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    2.2487    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342   -2.9210   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    1.9033    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -2.1348   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0798    0.2747   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    3.6555   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    4.4686    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    3.1823    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
551161

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.27
11 0.11
12 0.12
13 0.27
14 0.47
15 0.09
16 0.09
17 0.47
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.57
23 0.06
3 -0.57
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.84
5 -0.81
6 -0.54
7 0.37
8 0.37
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 6 donor
6 11 12 14 15 16 17 rings
6 15 16 18 19 20 21 rings
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000868F900000001

> <PUBCHEM_MMFF94_ENERGY>
88.0637

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.695

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18409448059691270953
10688039 33 18186803586728283829
10967382 1 18268148837095448488
11578080 2 17560214995291823265
116883 192 18410291419306106693
12236239 1 17703794760160460739
12293681 4 18187653530939363323
12403814 3 18413110550113870115
12422481 6 18125184679049318057
12553582 1 18340195367060738706
12596599 1 17630905960611095367
12788726 201 18334570222427841249
13140716 1 17977097187374560962
13583140 156 16734680650125507832
15196674 1 18412266099566655296
15848702 151 17918003762577039142
16752209 62 18408878512884367554
16945 1 18339080518542111466
17357779 13 18335974337610558149
17492 89 18266176119962768314
19591789 44 18340489958993918546
200 152 18131631192510217907
21236236 1 18410857616333905576
21267235 1 18343031011675032659
21285901 2 18408885126970557903
21339142 126 18412825785128816151
21421861 104 18043247942359544251
21641784 216 18115042843571132052
221357 26 18412259523618459823
22182313 1 18266156448954075600
23175994 123 18041283261552148831
2334 1 17402612343370819298
23402539 116 18408601470113621479
23558518 356 18187936006015602121
23566358 2 18196369225782942135
2748010 2 18340768131525627600
2871803 45 18335421262035058338
3286 77 17346597529555669794
350125 39 18411421717729186224
5104073 3 18339354146940672714
81228 2 18187364328878987657

> <PUBCHEM_SHAPE_MULTIPOLES>
440.78
9.08
3.18
1
0.82
2.59
-0.04
-3.87
-0.47
-1.38
-0.46
-0.81
0.03
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.827

> <PUBCHEM_SHAPE_VOLUME>
241.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$