2818961
  -OEChem-09192603283D

 46 49  0     0  0  0  0  0  0999 V2000
   -1.8918   -3.5301    0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    1.2994    0.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    1.0438   -1.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    0.5721    0.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -1.0447   -0.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    1.8101    0.2244 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991    2.9369   -0.2611 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -1.7220    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -2.4379    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -2.5920   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -0.2037    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.5283    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.2498   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    1.8435   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.5497    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -1.6069   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    1.3702   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -3.0733    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -3.1276   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087    2.6404   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.9378    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041    1.2215   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694    1.1614    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1286    1.2727    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -2.1083    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -3.2837    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -1.8836   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -2.1204   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -3.5421   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -1.1562    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -1.2199    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -1.3119   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -1.2660   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104   -3.5056    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -3.4486    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -3.5435   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -3.5589   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285    3.5113   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    2.9854    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552    2.7845   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    3.8613    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422    1.9531   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928    0.1838   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2142    1.1706    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506    0.4983    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979    2.2381    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7 14  2  0  0  0  0
  7 20  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 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2818961

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.2
11 0.2
13 0.1
14 0.11
15 0.37
16 0.37
17 0.09
18 0.28
19 0.28
2 -0.43
20 0.16
21 0.26
22 0.63
23 0.28
25 0.1
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.57
38 0.15
4 -0.71
5 -0.84
6 0.31
7 -0.57
8 -0.01
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 6 7 14 cation
5 4 6 11 12 14 rings
6 1 5 15 16 18 19 rings
6 7 12 13 14 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
002B039100000001

> <PUBCHEM_MMFF94_ENERGY>
71.9541

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.708

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17978231882699185670
10616163 171 18266173027553757294
10967382 1 18410004421333658860
1100329 8 18337947887894430610
11578080 2 17344616265421285451
11680986 33 18408611365580822720
12035758 1 18339083661983906186
12390115 104 17980493574398632040
12553582 1 18267575807086158462
12633257 1 18262784229769482218
12788726 201 18054214703664128923
12930653 34 18124593339071997056
13140716 1 18338508768217090312
13583140 156 16733525161787945249
14178342 30 18196076962159873520
14787075 74 17824840952860803051
14790565 3 18122916321957877572
15209289 33 18125161532863741873
16945 1 18339348700405617676
19319366 153 17895769383239048562
19591789 44 18192993720917107683
20028762 73 18272928281393842871
20739085 24 18192734253459206817
21197605 99 18339375162295396603
22182313 1 18042392552415016932
23184049 59 18339925900791189897
2334 1 18120647200609367004
23558518 356 18043811107066201842
23559900 14 18340193155991163144
2748010 2 18044647607850634236
394222 165 14185862231404278634
5104073 3 18121766486573062512
59554788 170 18264211322621564132
6438718 38 18200029693449985335
81228 2 18044647840010547835
9709674 26 18410845582215480374

> <PUBCHEM_SHAPE_MULTIPOLES>
456.38
7.17
4.49
1.19
3.13
1.84
-0.04
-2.81
2.34
-1.63
-0.21
1.14
0.36
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.385

> <PUBCHEM_SHAPE_VOLUME>
252.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$