36976
  -OEChem-04192402283D

 40 40  0     1  0  0  0  0  0999 V2000
   -1.1270    0.8679   -2.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    1.3609    0.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -2.6768   -0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    0.3915   -0.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -1.0729    0.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279   -3.3113    0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664   -0.4839    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    0.3892    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    1.3062   -0.8253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6049   -0.4559   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045   -1.9072    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263    0.0176    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    1.3150   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    0.1214   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    2.5163   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    0.1296    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    2.5245    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    1.3312    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -2.3635   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.3424   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    0.7407    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -0.6186   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    2.3254   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548   -0.7984   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2573   -1.1068    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256    0.5559   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -2.0508    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -2.2149   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271   -2.6207    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335    1.0925    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -0.4887    2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -0.1840    2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -0.7729   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    3.4518   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    0.8274   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    3.4640    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -1.0343    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.5589    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -4.2930   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -3.0572    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 35  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  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
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36976

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
13 -0.14
14 -0.15
15 -0.15
16 0.12
17 -0.15
18 0.08
19 0.69
2 -0.53
20 0.36
3 -0.57
33 0.15
34 0.15
35 0.4
36 0.15
37 0.37
38 0.45
39 0.37
4 -0.9
40 0.37
5 -0.55
6 -0.8
7 0.27
8 0.27
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 6 donor
4 7 10 11 12 hydrophobe
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0000907000000001

> <PUBCHEM_MMFF94_ENERGY>
49.8235

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.802

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18054226806617744224
10493431 412 18054219106084754744
11370993 70 18268428121554702307
114674 6 18260266334703754683
11543360 7 7925627770439372209
11552529 35 17987517198889145815
117890 22 18335709342608251051
12107183 9 17983306928416568081
12506688 2 18410296882514757891
12596602 18 17274822514580570363
12633257 1 18200041633738915763
12670546 56 17918278649479969809
12892183 10 18272375291163203465
13140716 1 18053656164441576200
13533116 47 18343303691423403963
13544592 145 18114738223352818005
13583140 156 17916861447864314913
14004458 79 15792556475002035285
14115302 16 13912318018937073961
14251764 30 17772204015756717646
14252887 29 18333733528460083625
14386348 63 17894348899824228395
14790565 3 17976827802515329036
14863182 85 18335989739816806286
14866123 147 17474952021938615201
15142526 21 17413297323707042912
15422964 175 18336259072452024812
15475509 84 17773040747888687248
15635459 17 18260829293526275811
1813 80 17168151130791165061
20603629 256 18343589520700445906
20645477 70 18334568071155491159
20693207 138 18188208676383241878
20871998 22 18335139765156308269
21197605 99 17976264861220602731
21427221 339 17845950545337216787
21673915 165 18268708496967329623
221490 88 18337107844173539494
22224240 67 18199738323238071888
23557571 272 17458334222023853173
23559900 14 18409726283552091257
31174 14 18411133628143721492
33824 294 18411134770662966434
341906 21 15554175774795531811
3421961 26 18340205198261744530
458136 41 18338239387704559836
5352402 22 18334581247962226561
5486654 36 18048891701110807083
7097593 13 18343591741546794673
8272917 22 18342463659632976829
9709674 26 18334016125024671163

> <PUBCHEM_SHAPE_MULTIPOLES>
358.46
9.4
3.1
1.13
9.75
2.09
-0.1
3.07
2.7
-4.36
-0.09
0.83
-0.31
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.435

> <PUBCHEM_SHAPE_VOLUME>
208.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$