70634319
  -OEChem-04232403503D

 45 47  0     1  0  0  0  0  0999 V2000
    1.6346   -0.0336    2.0424 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    3.5120   -0.5141 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    0.4771   -2.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -2.6724   -1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -0.6393   -1.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    1.7371   -1.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.3205   -0.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    1.4757    0.6403 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    1.1709    0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7555    1.7696   -0.0097 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4781   -1.0827   -0.2814 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7255   -1.3038    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    0.8047   -1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -1.0471    1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -2.6993    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -1.4059   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    1.4850   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    4.2286    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    1.1508    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -0.0736    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457    0.0493   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -1.3309    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520   -1.0851   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -2.4652    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793   -2.3423   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    1.8304    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998   -1.6447   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504   -1.7965    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.0619    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -1.1102    2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   -2.8935    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -3.4708    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -2.8362    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    1.2608    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    5.3188    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894    3.9305    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173    3.9261    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -2.9040   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700    2.0236    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    1.0260    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447    1.0231   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -1.4392    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916   -0.9895   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098   -3.4443    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -3.2256   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70634319

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.45
10 0.49
11 0.36
12 0.23
13 0.58
16 0.66
17 0.57
18 0.23
19 0.2
2 -0.45
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
34 0.37
38 0.5
4 -0.65
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.57
7 -0.59
8 -0.65
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 18 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 12 14 15 hydrophobe
3 4 5 16 anion
6 20 21 22 23 24 25 rings
7 1 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0435CB4F00000001

> <PUBCHEM_MMFF94_ENERGY>
68.2426

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.804

> <PUBCHEM_SHAPE_FINGERPRINT>
11315621 136 18194405721702446343
11578080 2 17604970594562863772
11582403 64 14276290590246577340
11725454 13 13119154558822698276
11796584 16 18409727335998108711
12363563 72 18413395336763300601
12553582 1 18261683575458801043
12596599 1 18411706482597942755
12633257 1 18272103673415914465
12788726 201 18047479928350067281
12892183 10 17203603753209109688
13257819 101 13047100233524661526
13533116 47 18268713995258106907
14251764 30 16915960478118697766
14787075 74 18262532489036458668
14950920 106 15554727772440683071
14955137 171 18130784629161678712
15183329 4 18187074032925083495
15342816 4 18334011653673403178
15537594 2 18187942633561811155
20645477 70 18265331901395774933
20775530 9 17899406498467296987
21033648 29 17059764529883532859
21703447 108 18270108158506526457
23559900 14 18342454876815285561
2838139 119 12397738587418643398
3004659 81 18335702771656253095
314173 41 18408889533601468513
339767 52 18261096479220905659
463206 1 18187080616440574715
6669772 16 17697326470815125300
960060 61 17167858664850822639
9709674 26 18191305077806150443

> <PUBCHEM_SHAPE_MULTIPOLES>
488.75
9.86
3.9
1.79
11.22
2.75
0.11
-8.7
1.34
-1.45
-0.58
-1.82
-0.48
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1009.948

> <PUBCHEM_SHAPE_VOLUME>
282.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$