53377447
  -OEChem-04252400423D

 39 42  0     0  0  0  0  0  0999 V2000
    0.4854   -2.1849    2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    0.8403   -0.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -0.2081   -0.8143 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -1.0907    1.3947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654    3.1889   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    4.2344    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    3.6642    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    1.8124   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -0.5467   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -1.4609   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -0.9976   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -1.0150    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -2.8263   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444   -2.3631   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -3.2774   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -1.5001    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    0.2042   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -0.2364    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    1.0706   -1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    0.1718    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    1.4851   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    1.0353   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    3.5015   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    5.2506    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408    3.9603    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106    3.0056    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    4.2966    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741    1.7824   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    1.6063    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    1.1469   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -0.3253   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -3.5511   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555   -2.7149   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -4.3404   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -1.3943    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    1.4276   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887   -0.1724    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916    2.1581   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    1.3587   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  2  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377447

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 0.09
11 -0.15
12 0.36
13 -0.15
14 -0.15
15 -0.15
16 0.63
17 0.18
18 0.12
19 -0.15
2 -0.87
20 -0.15
21 -0.15
22 -0.15
23 0.1
24 0.1
25 0.1
26 0.1
27 0.1
3 -0.63
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
5 -0.19
6 -0.2
7 -0.2
8 0.46
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
1 4 donor
6 17 18 19 20 21 22 rings
6 3 4 12 16 17 18 rings
6 9 10 11 13 14 15 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>
8

> <PUBCHEM_CONFORMER_ID>
032E79A700000001

> <PUBCHEM_MMFF94_ENERGY>
77.0885

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10937287 8 18125163723535219045
1100329 8 18339084912436612701
11640471 11 18261675852780899096
12107183 9 18048589327583077730
12173636 292 18341605967643657445
12236239 1 18041831947550649279
12293681 160 18117265064024027107
12788726 201 18337114578276006239
12954195 1 18412553115177869638
13009979 54 18116689907694572994
13140716 1 18193282020865903163
13583140 156 17560784551495710610
138480 1 16466995537686224941
13965767 371 17756711836237799597
14739800 52 18268969025989951280
14787075 74 17606402309352955355
14790565 3 18269843030317950817
14955137 171 17978532024353578555
15420108 30 17975402526065115312
15961568 22 17838045271699072592
17818456 19 18267291046316931338
18785283 64 17475527075431617009
20510252 161 18343019978288521537
20600515 1 17699307747680814023
20739085 24 17041479410757962027
21033650 10 18265639691864117820
21427221 339 18044366133021103434
235170 7 17632027450108537324
23557571 272 18202284736048232084
23558518 356 18264204721341492459
23559900 14 17827637277703149284
350125 39 18053674573045797199
38570 142 17679618625753956204
474 4 17458619073082117782
5048184 11 18266182725194896293
5895379 119 18411138035365904924
7164475 11 18411136961244123534
7808743 9 18341614776358428496

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
8.12
4.66
1.35
7.18
3.99
0.35
2.94
-1.57
-7.76
0.96
0.88
-0.12
-2.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.938

> <PUBCHEM_SHAPE_VOLUME>
232.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$