153352098
  -OEChem-08092309383D

 60 61  0     1  0  0  0  0  0999 V2000
    0.0501   -0.2420   -0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -1.5981   -1.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -1.8740    0.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465   -0.1278    0.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.2195   -1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8786    3.8309    1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.2645    0.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -2.2932   -0.8258 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2358    1.2325   -0.3142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -0.3037   -1.2299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -2.1825    0.3763 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5334   -2.8138    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -1.4449   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085   -1.7534    2.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973   -3.5876    2.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -1.8363   -1.6141 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1771   -1.0470   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850   -0.0232    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    0.2465   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   -2.9451   -2.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -1.3472   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882    0.9523    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    2.5910   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421    0.4041   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222    2.2446    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    3.2133    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613    1.4288   -1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914    0.0768    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1792    1.7988    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7299    2.1261   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5599    0.7741    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3215    2.5449    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -2.9859   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525   -3.5346    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.7024    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -1.0147    2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   -1.2217    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445   -2.2263    3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -4.0862    3.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566   -4.3570    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -2.9271    2.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -1.0011   -2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -3.2732   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.9078    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -0.3844    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8601   -0.6815   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    0.6053   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -3.7990   -1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991   -2.5922   -3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -3.3073   -3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963    0.0008   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9471    2.3591    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341    4.2744    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212    1.6940   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619   -0.6998    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2046    2.9228   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8988    0.5109    2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1290    2.6650    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7328    2.0199    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6492    4.2896    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 23  2  0  0  0  0
  6 32  1  0  0  0  0
  6 60  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 43  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 21  1  0  0  0  0
 10 24  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 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>
153352098

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 -0.55
11 0.36
13 0.57
16 0.36
17 0.57
18 0.06
19 0.3
2 -0.57
21 0.57
22 0.62
23 0.62
24 0.12
25 -0.14
26 -0.14
27 -0.15
28 -0.15
29 -0.14
3 -0.57
30 -0.15
31 -0.15
32 0.42
35 0.37
4 -0.57
43 0.37
5 -0.57
51 0.37
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.68
60 0.4
7 -0.73
8 -0.73
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
1 8 donor
3 12 14 15 hydrophobe
5 9 22 23 25 26 rings
6 24 27 28 29 30 31 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>
-1

> <PUBCHEM_CONFORMER_ID>
0923F7A200000001

> <PUBCHEM_MMFF94_ENERGY>
64.1119

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.975

> <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 18131057251867940168
10554248 39 17489030362099839638
10906281 52 18188496899492026894
10939801 23 18340208484471421473
11135609 99 11097865093973122752
11456790 92 18187637030028660912
11475781 23 17989212573025960812
11973864 47 18201996651960794361
1200032 147 18341613685536734731
12895836 83 18273213106107213311
12895837 130 18340769363564199951
13690498 29 16771536537243986079
13726171 33 18343024385294551131
13782708 43 8790622402958614614
14150022 121 18263087772800460275
14394314 77 18336547243626278228
14565420 104 18040716948233601562
14664723 55 18059585637656166633
15183329 4 15626227905244882878
15198563 99 13973702623839889330
15324884 4 15480673568234326607
15840311 113 18337678520677999453
16126227 98 18342177769925582885
16992727 255 18273214213950137360
16994733 274 18343015623118019122
17686467 74 18188214295413696595
17913733 40 17530960276474125474
19302320 297 18259989297029751244
19304671 126 18270126716363438270
19315092 285 10953736690710464222
19438510 23 18335140886395830955
2026 5 9079122150342663397
20505436 4 18412539899538074175
20691028 202 18341330080055823908
21033648 29 17894919563776777302
21424621 283 18334010627350513706
21756936 100 18335416911254760695
23576562 1 14476374081298463369
2838139 119 18195521713578276846
3014063 24 9511463320791326084
3711267 37 18059586733026237329
397638 26 17748826336875518512
4366758 26 18413116056379144505
437795 70 14836122127102217259
437815 12 12319738076654120274
4403749 210 18334014996055069943
44880568 143 18128256882257482220
474113 269 11097860726961943545
4760202 70 9222937215326338394
50009960 94 13913194356302274241
5385378 56 17603578600626902450
54076057 255 17989202608401140729
563151 74 17822016363502619139
5718773 13 8286198344839028621
5776283 40 17775282760162637433
5911458 16 18341896277184051121
5937810 71 17846502556056843401
6201320 82 18201174229500390152
6328613 192 18273215304781977693
6698420 124 18260832626916874042

> <PUBCHEM_SHAPE_MULTIPOLES>
603.41
26.39
4.49
1.93
4.72
0.81
0.35
37.11
4.54
0.04
1.17
-1.73
-1.66
-3.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1251.757

> <PUBCHEM_SHAPE_VOLUME>
342.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
