49840374
  -OEChem-03232320373D

 46 49  0     1  0  0  0  0  0999 V2000
    3.5061   -0.3347   -0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    2.3373   -0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346   -0.3331   -0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    1.6108    0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    1.0447    0.3005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    0.1031   -0.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0372    0.7050    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   -1.1578    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    2.0969    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -0.1683   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    2.2487    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    2.9962    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -2.1301    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -1.6339   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    0.4054   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    2.6333    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    1.7904   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    0.8369   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -3.5100    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -2.5684   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -4.4123    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -3.9423   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -0.6508    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    2.6536   -1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720   -0.6207   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -0.1893   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.9041    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.6360    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    2.9041    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    1.9321    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    3.3240   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    3.8851    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    3.7086    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -3.8863    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -2.2799   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -5.4802    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -4.6453   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    0.2434    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -1.0883    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -1.3813    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    1.7533   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    3.3991   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    3.0722   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323   -0.7110   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291    0.1581   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609   -1.5749   -1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49840374

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
11 0.3
12 0.14
13 -0.14
15 0.08
16 -0.15
17 0.08
18 0.78
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.28
24 0.28
25 0.28
3 -0.43
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.66
6 0.44
7 -0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 acceptor
6 13 14 19 20 21 22 rings
6 5 6 7 9 11 12 rings
6 6 7 8 10 13 14 rings
6 7 9 10 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02F880F600000001

> <PUBCHEM_MMFF94_ENERGY>
96.8121

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18410003334627616815
10411042 1 17617663159430901539
10693767 8 18131346393239786351
10906281 52 18337403668419851320
10967382 1 18266744580047136610
1100329 8 18409721894258928314
11135609 187 18337950199130433989
12403260 363 18337383851366771104
12553582 1 17473830520073352971
12788726 201 17980756352886421766
13140716 1 18410289250674410346
13583140 156 16878501370790229761
138480 1 17905894677731989040
13911987 19 18335986484037002037
14178342 30 17980471270474604512
14787075 74 17846200194506427464
14790565 3 18338811081784608441
15403338 16 16952512608170339490
16728300 4 17173176861082319834
16752209 62 17978507869055942590
16945 1 18338812112655055888
17349148 13 18335974277359573193
19427546 20 17542235996388539444
19591789 44 18339080513946775587
19930381 70 18338233748085192635
20028762 73 18272641350996172630
20691752 17 17681570137837244443
20739085 24 18190201034366248792
20775438 99 16403624691145817319
20905425 154 17983576299658323886
21421861 104 18047754802204280081
21634736 98 18124597479404737183
22182313 1 18122088599812337110
2334 1 18194688300437824426
23558518 356 18052545374308737241
23559900 14 18196365918679079992
23566358 27 18196382420370621159
2748010 2 18194416695227388162
3091708 16 8901645584434485378
352729 6 18338242660073994026
394222 165 17968087646877633128
4409770 3 17977391855836819662
474 4 18410576141525714307
484989 97 17832704948123114903
6443956 14 17976261231444709756
7364860 26 18124033433854834203
9709674 26 18265339413030059099
9981440 41 18409730694098058289

> <PUBCHEM_SHAPE_MULTIPOLES>
486.03
7.5
5.13
0.93
5.28
4.46
-0.05
-4.24
-1.94
-2.42
-0.09
-0.04
-0.11
-0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1066.513

> <PUBCHEM_SHAPE_VOLUME>
261.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$