92279071
  -OEChem-12282220153D

 43 45  0     1  0  0  0  0  0999 V2000
   -2.8938   -1.3725    0.6965 S   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8904   -1.2928    1.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    1.1821    0.6727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.4926   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623   -0.8750   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    1.0278   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -1.9617    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -1.7285    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    0.3326    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    0.7707    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    1.2492    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    1.6497    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -1.0973   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -3.2611    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    2.3244   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698    0.9689   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -2.3947   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -3.4750   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722    2.9336   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398    2.2557   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    0.0183   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    2.2528    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -2.6322    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -0.9329    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   -0.2876    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    0.8706    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    2.2511    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    2.6748    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    1.6916   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -0.2667   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -4.1165    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    2.8830   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086    0.4565    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -2.5623   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -4.4854   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    3.9315   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    2.7173   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385   -0.8352    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049   -0.3213    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948    0.2378   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.1024    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574    2.6105   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058    1.9084    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92279071

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 0.24
10 0.14
11 -0.29
12 0.27
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.5
20 -0.15
21 0.27
22 0.27
27 0.15
3 -0.81
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.06
5 0.03
6 0.03
7 -0.14
8 0.34
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
6 5 7 13 14 17 18 rings
6 6 9 15 16 19 20 rings
7 1 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0580111F00000006

> <PUBCHEM_MMFF94_ENERGY>
76.2076

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18113901563665911858
10906281 52 18260556653882939765
1100329 8 16973367964205745376
11578080 2 18198922339655051937
12293681 160 16894558264723629718
12403259 415 18341344335526669444
12592029 89 18341888542205913778
12788726 201 17905303458815924882
13004483 165 17334195223447598150
13140716 1 18191875530935725163
13464514 151 18196370312441374505
15042514 8 18048599518807520690
17980427 23 17676770971635694485
17980427 26 17756965832646123429
18915476 22 18059583433931612607
21033648 29 18129084766873483816
22182313 1 18335999579492169451
23402539 116 18265890457524117723
23419403 2 17985293835510316518
23557571 272 18114198418635250073
23559900 14 18050847719792149950
23598288 3 18045217404403541596
2748010 2 18335435538738432731
3298306 158 18342174436893882558
5265222 85 18266749150905202732
59755656 215 18338515240379156573
6138700 20 18126001560644616382
633830 44 17417830421533473512
7364860 26 18053094034683983461
81228 2 17407087316492711226
81539 233 18268981012589143228
9709674 26 18266176128688976087
9862522 239 18341037618731825938
9981440 41 18409720751296188651

> <PUBCHEM_SHAPE_MULTIPOLES>
445.75
8.27
3.99
1.32
7.04
1.74
0.01
-7.32
-1.25
0.14
0.97
-0.3
0.59
2.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.301

> <PUBCHEM_SHAPE_VOLUME>
251

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$