8574
  -OEChem-10101914453D

 39 40  0     0  0  0  0  0  0999 V2000
    4.6392    1.0202   -0.2168 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    1.8796   -1.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032    1.3504    1.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379    0.9630   -1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -1.5061    1.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814   -3.0321    0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -1.9276   -1.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    0.5347    0.4389 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793   -0.5884   -0.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    0.8775   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676    0.6509    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    1.0691   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    0.5715    1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    0.9550   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    0.4574    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045    0.5345   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    0.6894   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356   -0.7095   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2858    1.6611    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478   -0.8268    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5980    1.5437    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983   -1.6353    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2291    0.2998    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   -1.9049   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -2.9272   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    1.3016   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    0.4138    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    1.1156   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    0.2176    2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    0.3130    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565   -0.7865   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052    2.6362    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724   -1.7787    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287    2.4210    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2519    0.2095    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6844   -2.7780   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797   -3.6846    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751   -3.2759   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -3.8318   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  4 17  2  0  0  0  0
  5 22  2  0  0  0  0
  6 24  1  0  0  0  0
  6 39  1  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 22  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 25  1  0  0  0  0
 23 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8574

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
13
31
22
53
44
47
51
26
15
37
35
19
24
28
54
40
38
50
52
17
23
39
49
46
16
18
41
1
34
5
43
48
20
12
27
11
36
21
7
25
42
9
14
30
8
29
45
33
6
32
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.45
10 -0.01
11 0.12
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.09
17 0.54
18 0.09
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 0.75
23 -0.15
24 0.63
25 0.06
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.37
31 0.42
32 0.15
33 0.15
34 0.15
35 0.15
39 0.5
4 -0.57
5 -0.57
6 -0.65
7 -0.57
8 -0.55
9 -0.79

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0000217E00000002

> <PUBCHEM_MMFF94_ENERGY>
61.7025

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.902

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18060132150716667755
10595046 47 18337394970889693284
11089746 13 10880002358698816876
11405975 8 18131347544258989177
11524674 6 17418092101116609487
11796584 16 18131077034666101110
12236239 1 18187086169928077265
12422481 6 18412547582769882166
12616971 3 17821723961844341660
13167823 11 18409445899417601670
13533116 47 18341614789917907544
13782708 43 17274537741422761647
14341114 176 18341896289915842329
14347332 77 17822567197105338940
14420673 8 18341054012633076895
14528608 73 9295286149389881184
15183329 4 18408604755584157462
15250474 111 18341884246986066494
15348495 7 17774713251192391226
15788980 27 18410295817426373377
15799311 1 18338532884009927666
17844677 252 18412549807774126200
1813 80 17385445410090453252
200 152 16588014754113368205
21033648 29 15698005106891229129
21315763 191 18410572894409339910
21641784 216 14635151170830796542
220451 1 18410018753555181604
22950370 63 18408886256278002308
23081809 10 18273215304919329165
23516275 137 18196117485324699786
23522609 53 18118433737141613853
23536379 177 18411704270278347736
23559900 14 18060703913457995272
23569914 152 16450611895378232375
23569943 247 17678454156334187114
3004659 81 18341336617744738486
312425 54 18412824698401759977
34797466 226 12179850463621323458
4072396 5 16271642300518095956
4073 2 18263928902962531962
465052 167 18342460292980010254
5104073 3 18273494597862334114
559249 180 18340767049041050579
7970288 3 17834393797936438695

> <PUBCHEM_SHAPE_MULTIPOLES>
473.16
16.68
2.45
1.29
3.04
2.06
0.05
4.17
-2.79
1
0.27
0.6
-0.2
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
999.978

> <PUBCHEM_SHAPE_VOLUME>
263.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$