58291269
  -OEChem-04192406043D

 31 33  0     0  0  0  0  0  0999 V2000
    0.9688    1.0311    1.4923 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.0708   -0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422   -1.7831    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    0.5524   -1.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493    1.1514   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    0.8920   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    0.6013    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260    0.3822   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.1658   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    2.4076    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    0.4679    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    0.0165   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    0.4364   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931    2.6783    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935    0.1050    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -0.1182   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843    1.6928   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -1.9934    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -3.2813   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -4.3338    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    3.1975    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    0.6405    2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -0.1605   -2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084   -0.3258   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    3.6573    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903   -0.0038    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4265   -0.3998   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489    1.9038   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -3.3536   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -5.2785    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -4.2897    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58291269

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
31
48
58
38
73
51
37
65
12
21
66
49
33
63
46
9
34
71
28
19
62
61
67
45
32
54
41
42
5
30
69
70
59
53
36
27
68
64
26
60
35
10
72
23
3
56
39
16
2
52
11
20
17
8
25
55
14
7
24
57
44
13
29
4
6
47
40
15
50
18
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.71
19 -0.14
2 -0.23
20 -0.3
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 0.05
6 0.33
7 0.04
8 0.23
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
5 1 4 6 7 8 rings
6 5 9 10 13 14 17 rings
6 7 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0379744500000001

> <PUBCHEM_MMFF94_ENERGY>
56.6851

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17195456183892818065
10366900 7 17917708024372426460
107951 10 18340213994117656710
11370993 70 18339641135974915278
12173636 292 18338230445171394469
12236239 1 17676207935588007540
12363563 72 17906731758379607366
12500047 106 18411697669277233700
12553582 1 17905055002983595070
12592029 89 18193845829844419457
12714826 92 18267320878795752850
12788726 201 17972049285872329291
13140716 1 18123752225403297435
133893 2 17539667124813436223
13540713 5 17552624865543224965
14115302 16 18408323315025318100
15042514 8 18264774427515626307
15279307 12 18113613465469647066
15375358 24 17917705795258026132
15463212 79 18040992964601836040
16752209 62 18262225725007309947
20028762 73 18129105709724855911
20567600 347 18266460910711389791
20645476 183 18187083944855085917
212916 134 18268697338415292104
21452121 199 17760925542936519310
22849339 104 18267324143124359830
23184049 29 17977379756956105863
23366157 5 17612033668686426987
23402539 116 18342726400031284749
23419403 2 12676318579824025853
23557571 272 18196927997091893464
23559900 14 18273216362108700228
23598288 3 17970086614851341583
23728640 28 18408601482930049363
43471831 8 18265893554226842351
4921388 177 18335145314612432378
5364581 5 17982990527019533968
5385378 56 17979077085694300681
59755656 215 18412536597155817887
602551 16 18411133658630342720
7364860 26 17764583219069953605
81228 2 18197487640141808713
8809292 202 18272931643693274000
9709674 26 18129936888141636916

> <PUBCHEM_SHAPE_MULTIPOLES>
398.72
7.75
3.55
1.23
6.73
5.07
-0.12
-3.08
0.74
-4.36
-0.74
0.89
-0.01
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.44

> <PUBCHEM_SHAPE_VOLUME>
218.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$