68582359
  -OEChem-05052415063D

 59 62  0     1  0  0  0  0  0999 V2000
   -1.6833    3.0852    0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4135    0.0191    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -0.5712   -0.9577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -2.7003    0.9402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    0.6993   -0.4534 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -2.3917    2.9243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -2.9262    3.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    3.0218    0.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    0.8301   -0.1846 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -1.7572   -1.2048 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3960   -2.4103    0.1181 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5959   -2.7191   -2.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -3.7184   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -4.0066   -2.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -4.6763   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    0.6465   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -2.6663    2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    1.7313   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958    2.9341    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    1.6514   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    1.8998   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093    4.0421    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    2.7741   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    3.9707    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    2.0022    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    0.6233   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    1.6723    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572   -0.6287   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5286    1.4693    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -0.8318   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698    0.2171    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8994   -1.2856   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.4798   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -1.7055    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -2.2375   -3.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -2.9635   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -3.4852   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -4.2266    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -4.7000   -2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -3.7807   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -5.5497   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -5.0488   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.7626   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225    0.7422   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -2.2197    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -2.3888    3.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -3.1461    2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -2.9063    4.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    4.9905    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788    2.7178   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    4.8521    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    0.0100   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    2.6681    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -1.4539   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1759    2.2894    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874   -1.8287   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9871   -1.2634   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5138   -2.0363    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7014   -1.5494   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 43  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  2  0  0  0  0
  5 16  2  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 17  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68582359

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
10 0.37
11 0.25
16 0.41
17 0.55
19 0.31
2 -0.36
20 -0.15
21 0.71
22 -0.15
23 -0.15
24 -0.15
25 0.54
26 0.12
27 -0.15
28 -0.15
29 -0.15
3 -0.87
30 -0.15
31 0.08
32 0.28
4 -0.7
43 0.4
44 0.15
45 0.4
46 0.4
47 0.4
48 0.4
49 0.15
5 -0.62
50 0.15
51 0.15
52 0.37
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.85
7 -0.85
8 -0.62
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 donor
1 6 donor
1 7 donor
1 9 donor
3 3 5 16 cation
3 5 8 21 cation
4 4 6 7 17 cation
6 10 11 12 13 14 15 rings
6 18 19 20 22 23 24 rings
6 26 27 28 29 30 31 rings
6 5 8 16 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12

> <PUBCHEM_CONFORMER_ID>
04167BD700000001

> <PUBCHEM_MMFF94_ENERGY>
109.9103

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.207

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18261692397491101459
10940486 97 16103348542594931446
11135926 11 18340479054330592869
11421498 54 17846789493873395240
11719270 70 18342455979983863108
11991303 11 17973167515621664188
12156800 1 17127867374007229898
12160290 23 17328619578550371232
12553582 1 17618230498634755412
12788726 201 16821389069173276704
1361 2 18341335599399990333
13692114 37 18057315309026116166
138480 1 18125167034795950190
14790565 3 18198064891783354044
15003188 105 18187649046503194219
15400415 2 18270121348293225765
15664445 248 18268153050221482738
15927050 60 18197217155733740614
16728300 4 17752454639844128160
16993438 75 17762341718097487250
17492 89 18199193884651361285
18365409 1 17908427205419797933
19026451 147 18263078834081928499
19427546 62 18124317365585084469
20028762 73 18201723951095938500
20567600 347 18336270119345052956
21049683 118 17910652574258509808
21133410 32 16523066537536268546
21133410 62 17904174252080314015
21197605 99 18267873972168969063
21421861 104 18337674100983007001
22956985 138 17970332738532299832
23516275 137 16771301169073013743
23559900 14 18198343940488047165
239999 70 18272097088608583820
3411729 13 18409448111262397205
38695281 34 18270121347648848668
4073 2 18189904291640000985
5776283 40 18269295563436412614
613672 6 17762317138057551415
6700243 42 16693323508173829294
9658208 31 17841150266861014528
9777508 108 17552351494394224960

> <PUBCHEM_SHAPE_MULTIPOLES>
611.94
13.5
6.53
1.73
33.69
3.47
1.32
-6.05
0.2
-9.96
-0.44
-2.43
3.09
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1323.88

> <PUBCHEM_SHAPE_VOLUME>
329

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$