58291262
  -OEChem-04192402533D

 34 36  0     0  0  0  0  0  0999 V2000
   -1.0759    1.2602   -1.4598 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -0.8702    0.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -1.4136   -1.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    0.6173    1.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    1.3771    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    1.0578    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    0.7137   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857    0.4152    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    0.4071    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    2.6758   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    0.5603   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507   -0.0533    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    0.7358    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    3.0046   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    2.0345    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    0.0951   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222   -0.2084    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -1.7317   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -3.1153    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -4.1100   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -3.4522    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    3.4540   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    0.7952   -2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -0.2935    2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758   -0.0141    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    4.0165   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    2.2906    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409   -0.0308   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405   -0.5691    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874   -3.7833   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -5.1010   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -4.2184   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -2.7488    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -4.4655    1.5180 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 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  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>
58291262

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
87
90
81
58
91
17
78
8
28
56
36
67
42
60
16
68
48
74
12
62
33
61
69
92
6
73
35
41
14
59
45
85
84
63
24
18
39
77
38
86
82
72
55
7
64
89
44
2
15
52
88
53
75
51
46
34
4
50
66
76
5
71
22
3
10
83
31
23
79
27
70
43
57
65
40
9
49
37
29
80
21
11
20
25
47
32
54
19
30
26
13

> <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 -0.12
2 -0.23
20 0.14
21 -0.3
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
33 0.15
34 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>
5
1 3 acceptor
1 4 acceptor
5 1 4 6 7 8 rings
6 5 9 10 13 14 15 rings
6 7 8 11 12 16 17 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>
0379743E00000001

> <PUBCHEM_MMFF94_ENERGY>
58.6021

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.444

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18125161781993346784
104564 63 17402337469474109910
10871710 139 16312481812721897892
11370993 70 18337389469321034033
11421498 54 17846788398793475665
114674 6 18187934928327477523
12035758 1 18411422826262908434
12107183 9 17695640550380370841
12156800 1 17397583124965815911
12236239 1 17560804372010522673
12363563 72 17905043651643598587
12553582 1 17690005530990333435
12592029 89 18410567405377760673
12788726 201 16823341784190890746
13533116 47 18272370846414948811
13540713 5 17540520750018132304
14659021 117 16535369776039732867
14844126 61 16533132269987732354
15309172 13 18337951310925401560
15375358 24 18040709290686551561
15635459 17 18187647973024744099
17138139 8 17340655868089414375
1813 80 17558004843913059774
204376 136 18267022936856699184
20600515 1 16672978161871362800
20645477 70 18336817628954075949
21054139 6 18056745740639017799
21197605 99 18048326836288651067
21285901 2 17894898600062368821
21421861 104 18269563736640638889
21452121 199 17902508190936161330
21731516 1 17837779932333620438
2255824 54 18342181037688988598
23419403 2 16691110530405183102
23557571 272 17095239186021867157
23559900 14 18263352608203129177
238 59 18119217676315497359
283562 15 16608561615696484888
3060560 45 18409728486991419204
33824 294 18409446994528812707
4340502 62 18270124642447849353
495365 180 18266439049175392129
621550 34 18260827116220651165
633830 44 17987255463081233965
6438718 38 17482843654767214518
6669772 16 18411140269070580982
7097593 13 18056208972853920009
81228 2 17255664821573291440
8272917 22 18412827962967528517
84936 31 18410858763200859277
9709674 26 18261385595144473365

> <PUBCHEM_SHAPE_MULTIPOLES>
419.3
7.44
4.08
1.32
7.73
4.81
-0.14
-3.23
0.58
-5.09
-0.6
0.69
0.42
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
907.238

> <PUBCHEM_SHAPE_VOLUME>
231

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$