55834647
  -OEChem-04192401413D

 39 41  0     0  0  0  0  0  0999 V2000
    0.5037   -5.6722   -0.0558 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    1.1250   -1.1398 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    3.3009    0.1080 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -2.4084    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104   -0.3863    0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -1.0867    0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -0.3156    0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    2.3509    0.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -2.0509    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -1.6657    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773   -3.4044   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.6339    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -0.0980    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652   -1.2965    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269   -4.3726   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -3.9873    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.2293    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    1.0825   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -0.1304    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    1.7144    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171    2.2306   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    1.0178    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722    2.1983    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    2.3620    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    3.7524    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    4.4429    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    3.7021    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -0.1221    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -3.7892   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -2.4262    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047    0.3597    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -4.7427    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218   -1.0382    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561    3.1496   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1123    0.9935    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796    1.8262    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768    4.2972    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    5.5266    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    4.1926    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8 20  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  2  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55834647

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 0.12
11 -0.15
12 -0.15
13 0.09
14 0.54
15 0.19
16 -0.15
17 0.54
18 0.19
19 -0.15
2 -0.19
20 0.4
21 -0.15
22 -0.15
23 0.19
24 -0.15
25 -0.15
26 -0.15
27 0.16
28 0.37
29 0.15
3 -0.19
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.57
6 -0.55
7 -0.55
8 -0.62
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
6 13 18 19 21 22 23 rings
6 8 20 24 25 26 27 rings
6 9 10 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0353F81700000001

> <PUBCHEM_MMFF94_ENERGY>
81.9296

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17975403925935174459
10411042 1 17546164104198730007
10483366 6 18267318543272599382
10937287 8 18339078301690140132
11513181 2 18128542746210786926
12107183 9 18264190578725882656
12173636 292 18122904501896246702
12788726 201 17765134456184075750
12925494 130 18338237047327821985
12978246 48 18337667645636930032
13140716 1 18409166627458342557
13590594 115 17402060993475673203
138480 1 18122624942427210560
13944108 23 18119256060465284004
14466204 15 18337664223027315458
14790565 3 18338520858043450600
15081414 286 18124315999953665518
15082195 135 18195503958294472541
151778 21 18410011048152042880
15230672 131 18335707200358580620
15320467 1 17906453586137970513
15400415 2 18338797930811539145
18785283 64 18337107856594432331
19930381 70 18410010992644366177
21133410 127 18040716931017738852
21860390 5 18127972996891404767
23559900 14 18194117422101661123
23845131 108 18335137648170142979
24771293 8 18128231447561940722
4015057 19 18048025273954832373
58902169 19 17553456122087817117
6371009 1 18195501891723982714
653340 110 17547846816999218656
6700243 42 16611994239616453036
7808743 9 17978227489480989696
79837 15 18120654901063456602
9777508 108 17980194515688122384
9981440 41 18337388356877032051

> <PUBCHEM_SHAPE_MULTIPOLES>
507.14
10.09
7.4
0.68
4.91
5.43
-0.02
-13.54
1.1
-4.39
-0.04
0.26
-0.13
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1114.681

> <PUBCHEM_SHAPE_VOLUME>
271.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$