58291240
  -OEChem-04252400183D

 34 36  0     0  0  0  0  0  0999 V2000
    0.9552    1.0717    1.4410 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.5334   -0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -2.1955    1.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.4995   -1.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220    0.7607   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.7461   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    1.9312    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -0.3760   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    1.9651    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    0.8713    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    0.5678   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   -0.3422   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068    0.8284   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777    0.9752    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    0.3614   -1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    3.2162    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    0.7663    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    0.4633   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -2.3944    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -3.5999   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -4.5829    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    2.8286    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -1.2235   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918    0.8412   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931    1.2115    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    0.1239   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201    3.2624    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    4.1019    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020    3.2653   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925    0.8420    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    0.3039   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -3.6694   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -4.5398    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437   -5.4671    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58291240

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
21
69
52
68
20
61
54
15
41
43
47
38
57
46
60
27
33
70
72
29
32
12
63
23
26
5
45
4
71
55
37
30
39
10
13
35
8
59
31
16
36
56
24
51
58
65
6
9
19
2
42
66
14
3
11
28
18
62
34
22
53
17
40
67
25
49
7
44
64
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.04
11 0.23
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 0.71
2 -0.23
20 -0.14
21 -0.3
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 0.05
6 0.33
7 -0.15
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
5 1 4 6 10 11 rings
6 10 11 14 15 17 18 rings
6 5 7 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0379742800000001

> <PUBCHEM_MMFF94_ENERGY>
59.2364

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17482843269027857977
10366900 7 17916583279838147244
107951 10 18340496594533957014
11370993 70 18411698768746683142
12173636 292 18410288107991907789
12236239 1 17676485046930660517
12500047 106 18411980278220308012
12553582 1 17544205229797301174
12592029 89 18193564371931513939
12788726 201 17827372281819887298
13140716 1 17905889532472243675
133893 2 17683776862502258815
13540713 5 17840291239479445517
138480 1 17545881529689279558
14251757 5 18120950644095662670
15042514 8 18192434297549243435
15375358 24 17917708024414670028
15463212 79 18041552654722578448
16752209 62 18190167069943817211
167882 2 17976816485312784157
20028762 73 17984429809262964999
20510252 161 18272651285719439889
20554085 129 18055606491958345873
20567600 347 18409730617216212967
20600515 1 17326844910779708797
20645476 183 18259984894175757631
20681677 155 18408325484616766040
212916 134 18341037541412066648
21452121 199 17472413734863336374
23184049 29 17760644067807048638
23366157 5 17828204294647747235
23402539 116 18342446067494645949
23419403 2 17265030122495826879
23557571 272 17979347891660524656
23559900 14 18059859420599502092
23598288 3 17825124836970937446
23728640 28 18335979882260778698
25147074 1 17841700821944579397
283562 15 18341325674241784777
3091708 16 9267559743039519043
3759504 43 18335707130562800685
43471831 8 18337667521441119439
5265222 85 18338812195114120166
5385378 56 18123475973439621881
59755656 215 18412536631478808399
602551 16 18338794624038843424
633830 44 18059566936904648229
7364860 26 17908699536632576511
81228 2 18053653961312822039
8809292 202 18200311142730647520
9709674 26 18129657650906184492
9981440 41 18336547131945539731

> <PUBCHEM_SHAPE_MULTIPOLES>
419.3
8.17
4.01
1.21
5.24
6.21
-0.11
-6.63
0.68
-3.37
-1.11
0.87
-0.04
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
907.601

> <PUBCHEM_SHAPE_VOLUME>
230.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$