628577
  -OEChem-03242323053D

 46 50  0     1  0  0  0  0  0999 V2000
   -1.6146   -0.4099    1.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -2.5881    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    1.7850    0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    0.1844    0.3861 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7419   -0.6050    0.7337 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6587   -1.2446   -0.3202 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6584   -0.1352   -0.7826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5263   -1.3850    1.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5884   -0.1504    1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586    0.5687    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    1.0976   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.7336    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -2.5149    0.1724 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5910    1.4179   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -1.8801   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497    0.6512    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -2.4420   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    2.4661   -1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    1.0084    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    1.6814    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    2.6062   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -3.7358   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    2.8908    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -2.0601    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -0.5730   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.8396    2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -1.0408    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    0.3939    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    0.8608   -2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    1.9905   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    1.7523    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    0.8117    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -3.4545    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.9217   -2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -2.9263   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    3.1652   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013    2.0378   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    0.5762   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    1.0464    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    3.4454   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -4.6199   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -3.5359   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023   -3.9574   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772    3.8462    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    2.8238    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2452    2.8343   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
628577

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
19
6
12
16
20
4
17
23
14
13
10
7
8
1
11
18
24
9
15
2
21
5
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.14
11 0.14
12 0.27
13 0.42
14 -0.14
15 -0.29
16 0.08
17 -0.29
18 -0.15
19 0.27
2 -0.56
20 0.08
21 -0.15
22 0.28
23 0.28
3 -0.36
34 0.15
35 0.15
36 0.15
4 -0.81
40 0.15
5 0.14
6 0.14
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
5 1 5 8 10 16 rings
6 10 14 16 18 20 21 rings
6 4 5 6 7 9 12 rings
6 5 6 7 10 11 14 rings
6 5 6 8 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0009976100000003

> <PUBCHEM_MMFF94_ENERGY>
96.9251

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.802

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17914362120131033705
10165383 225 18200046053138885944
104564 63 18268987755487461303
10863032 1 18342739589933430910
10871710 139 17974304410481305964
10948715 1 18340768126761402220
11578080 2 17916876840715809312
116883 192 18268434710129603167
12035758 1 18050565136840309114
12423570 1 8620872624660756746
12716301 132 18200858660945904034
12788726 201 18119810459090624842
13004483 165 18051675935557554002
13132413 78 16830923513790780049
13134695 92 17546433935740400783
13140716 1 18049736409962454683
15852999 172 18271807856778394378
16945 1 17683833246574100384
17357779 13 17914600890116447695
20600515 1 17179642328365097058
20905425 154 16816301645534448386
21041028 32 17976258259538642799
21524375 3 18117561721398620232
22112679 90 18120950656674401498
22149856 69 18050591556049940665
22182313 1 18121528811229022371
229495 10 16177120326346111456
23388829 49 17831862721878335980
23419403 2 16987427822863160106
23557571 272 18342184413923498008
238 59 17616231608065280101
2748010 2 18047782337097085403
3060560 45 17976826380869831543
34934 24 17967537869778980940
427121 178 18270676442102057777
4340502 62 18058447617272363577
495365 180 17763162662732049349
6442390 28 18268716000417438833
7364860 26 17472695828125556913
7471813 234 17905318885800245582
81228 2 18263636428047224482
84936 31 17338132131935539663

> <PUBCHEM_SHAPE_MULTIPOLES>
450.74
5.37
3.82
1.49
1.3
1.87
-0.17
-2.92
-0.66
-4.81
1.28
0.62
0.06
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.126

> <PUBCHEM_SHAPE_VOLUME>
237.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$