3578433
  -OEChem-04242418423D

 42 45  0     0  0  0  0  0  0999 V2000
    5.6168   -2.7837   -0.2557 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387    0.8786   -2.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    1.3967    0.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223   -1.2276   -1.7374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -0.1491    0.8467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    2.0162    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840    2.3697    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203    0.6127   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    1.7196    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -2.0457   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -1.4909    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    0.5170    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167    2.9906    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    0.1068   -1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601    3.7006    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    4.3215    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    4.6765    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -3.3878   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -2.3047    1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -0.2602    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    0.1928   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -4.1888    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -3.6480    1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   -1.3778    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -0.9248   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -1.7101   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    2.1527    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    2.4748   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645    0.4338    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    2.7260    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    4.0272    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.6276   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    5.0814    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670    5.7129    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -3.8153   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -1.8978    2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -0.0123    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    0.7957   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -5.2336    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -4.2724    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -1.9899    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988   -1.1843   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 15  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3578433

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.19
10 0.12
11 0.18
12 -0.14
13 -0.15
14 0.63
15 -0.15
16 -0.15
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
26 0.19
29 0.4
3 -0.87
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
5 -0.63
6 0.09
7 0.1
8 0.36
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 acceptor
6 10 11 18 19 22 23 rings
6 12 20 21 24 25 26 rings
6 4 5 8 10 11 14 rings
6 6 7 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00369A4100000001

> <PUBCHEM_MMFF94_ENERGY>
87.4675

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17908149780359811428
10928967 22 18269002041071726398
114674 6 17540249178259528042
12107183 9 18125744485356054979
12156800 1 16308306546037161675
12553582 1 18124880315753984436
12788726 201 18335433347645547160
13533116 47 17544205230451624195
13726171 33 17912962498234071148
13785724 45 18125460819402904839
138480 1 15888842593763083600
13911987 19 17395593035296447884
14251757 5 18268158561017775840
14659021 117 18267563763871104320
14844126 61 18337670811180243098
14866123 147 18340489950736092267
15422964 175 18123743420567730073
15439362 3 16462769010789584344
15927050 60 17548979954052548793
16719943 64 17907017270941561122
17809404 112 18122875816025915378
17859628 70 17617663601643507315
19930381 70 17905888437224019387
20775530 9 18188772889210346722
21133410 230 17186494120053069371
21133410 38 16179350771646699050
21133410 58 17910088533357762303
21133665 82 17407683914011707830
22849339 104 18124617300715446116
23728640 28 18195808470594933520
3027735 51 18055904408011264789
3117164 225 18122926475661330347
3298306 158 17188127895320875564
3383291 50 18267860584581515995
3737641 26 18195822983748154556
4015057 19 17128985349910739784
508706 21 18128826239901546566
5309563 4 18051976110589594006
5364581 5 18128509649910313264
5385378 56 17044302965161592169
58260988 647 18126547133034070199
613672 6 18195786665304512402
7097593 13 17695081272344029009

> <PUBCHEM_SHAPE_MULTIPOLES>
506.98
8.76
6.45
1.56
12.05
4.37
-0.48
-11.59
0.13
-4.94
1.67
-0.7
-0.7
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1123.935

> <PUBCHEM_SHAPE_VOLUME>
270

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$