60189954
  -OEChem-04182406553D

 63 67  0     1  0  0  0  0  0999 V2000
   -7.0432    1.2537   -2.0035 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.5401   -0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505   -4.2364   -1.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    5.4318   -0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    0.1510    1.2597 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -2.6723    0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.5709   -0.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -0.8046    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -0.2482    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.7825    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    0.1356    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.2044    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -0.4401   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -1.8921   -0.2703 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3636    1.5458    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -0.2573    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    1.7908   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681   -2.3210    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -3.8524   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.6572    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    0.4042   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292    0.1462    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    3.0818   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -4.6885   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    3.9531    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    4.1604   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    1.3859    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854   -0.7191   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -5.8971   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420    1.7600   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700   -0.3451   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0983    0.8945   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    5.5782   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -1.0086    2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726    0.5789    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.3724   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -1.7636    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -2.1695    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788   -2.8935    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972   -2.1017   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    0.2236    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -1.3363    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -2.4705    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852   -1.5978    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    2.5334    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064    0.5773   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232   -0.5956   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    1.1281   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.1874   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436   -5.0134    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -4.0940    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    4.8026    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224   -3.8003    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877    2.0705    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -1.6914   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920   -6.5321   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -6.5041   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -5.6098   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2309    2.7253    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7489   -1.0192   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    6.6522   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869    5.1524   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    5.1785   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 18  1  0  0  0  0
  2 53  1  0  0  0  0
  3 19  2  0  0  0  0
  4 26  1  0  0  0  0
  4 33  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 29  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  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 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60189954

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
11
13
10
6
15
14
12
3
5
2
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 0.21
11 -0.16
12 0.3
13 -0.33
14 0.48
16 0.41
17 -0.15
18 0.28
19 0.57
2 -0.68
20 -0.15
21 0.26
22 -0.14
23 -0.15
24 0.06
25 -0.15
26 0.08
27 -0.15
28 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.19
33 0.28
4 -0.36
45 0.15
49 0.15
5 -0.69
52 0.15
53 0.4
54 0.15
55 0.15
59 0.15
6 -0.66
60 0.15
7 0.05
8 0.16
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 29 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 cation
4 5 8 9 10 rings
5 7 11 13 15 17 rings
6 15 17 20 23 25 26 rings
6 22 27 28 30 31 32 rings
6 6 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
03966D0200000001

> <PUBCHEM_MMFF94_ENERGY>
96.9322

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.08

> <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 18121469442624721442
1100329 8 18195260021416129584
12788726 201 17612596622370632162
13140716 1 17905918077563313064
13690498 29 16903301607016356079
13911987 19 18264228936504212310
13944108 23 18189613848318753301
14068700 675 18058162822137948114
14294032 229 17617674592670396801
15082195 135 18339350964185250155
15439362 3 18338233889898884180
15444296 8 17190953652825522639
15484559 13 18340772554720301910
15664445 248 18269841921482704326
15950262 2 15359699784460552830
17899979 129 18409452501041571677
17980427 26 17170929712580572288
18681886 176 18411974737454748482
20642791 105 17694210476293652960
21033648 144 18117005579427695273
21033648 29 17313384574022655433
21133410 171 16815985021411551451
21304303 282 17408773954508166784
21857420 4 17903068937117543388
21968339 14 18261945242009600767
22033318 11 17338469708741033825
22121540 332 17531789316989718028
23559900 14 18342162355330285779
238 59 18338524135129644331
23929065 36 17118589819409425296
24771293 8 18272368617116107802
376196 1 18114460171180270841
44317340 157 18408604786651293793
46194498 28 18262794061155507031
5223283 242 17834383529222600069
59025328 239 17982162315136950843
5969126 39 17907017275384721526
6004065 56 18411133619580355650
6677587 24 17757223307456523365

> <PUBCHEM_SHAPE_MULTIPOLES>
639.3
11.07
7.97
1.46
20.48
2.78
0.15
-9.45
-5.48
-10.34
-2.76
1.19
0.08
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1394.848

> <PUBCHEM_SHAPE_VOLUME>
352.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$