59883502
  -OEChem-04262421403D

 39 41  0     0  0  0  0  0  0999 V2000
   -0.2781    2.6514    0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -0.0066    0.5509 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    0.9071    0.6212 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017   -0.5009   -0.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -0.2968    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578    0.3715   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -1.6801    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    0.4989    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -0.3608   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765    1.8169   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -2.3955    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    1.9852   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581   -1.7382   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -2.4701    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    2.5816   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    0.5491    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -1.1179   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -0.7634   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -0.1600   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    1.5071    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504    1.1526    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -2.5311   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7726    0.1328   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208    2.2742   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   -3.4697    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824   -2.2970   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259   -3.5317    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   -2.1245    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -2.4301   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258    3.6497   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -1.5236   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    1.7747    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    2.5334    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284    1.9090    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920   -2.5746   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -2.9820    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -3.1525   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208    0.2080   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4565   -1.4429   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  3  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59883502

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
11
14
16
8
15
13
3
2
9
7
5
12
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 -0.18
11 -0.15
12 0.56
13 -0.15
14 0.14
15 -0.14
16 0.1
17 -0.14
18 -0.15
19 0.1
2 -0.49
20 -0.15
21 -0.15
22 0.14
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.46
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
38 0.4
39 0.4
4 -0.9
5 0.09
6 0.03
7 -0.14
8 0.36
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 16 17 18 19 20 21 rings
6 5 6 7 9 11 13 rings
6 5 6 8 10 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
13

> <PUBCHEM_CONFORMER_ID>
0391BFEE00000001

> <PUBCHEM_MMFF94_ENERGY>
101.7411

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18199734995334574712
10411042 1 18120375612953567291
10616163 171 18411700980412474662
10693767 8 18056456552513733615
10835480 77 18341322366453199168
11458722 379 18335136484196868075
12107183 9 17686049501354638522
12236239 1 17312817173685926216
12788726 201 18335697221872607489
13402501 40 18341613736891712766
13941206 138 17822291241167411811
14790565 3 17619914955213552121
14910302 57 18262512585904340372
15163728 17 16010412571580935175
15196674 1 18411418397202059914
15352361 1 18411418444451877526
15961568 22 17823415075685861932
17492 89 18411419467055793654
17844677 252 18412269449504541744
1813 80 17531245097330281445
18681886 176 18411417346037723104
19141452 34 18201159966166473399
200 152 17704070694238566760
20645477 70 17846785100785930614
20871999 31 18335417963215156361
21236236 1 18413108347354803401
21267235 1 18336552706839489211
21279426 13 18339079259721340943
221357 26 18413105073914523035
221490 88 18412546539662222832
22393880 68 18335981948619861870
2297311 6 18409735088171289847
23402539 116 18408880737250022557
23557571 272 18412830183286279068
23559900 14 18412256255396579112
239999 70 18131356332579520398
2871803 45 18408882958107005522
3004659 81 18261109686519205386
4214541 1 18410855443011855984
5104073 3 18343016666858369568
5283173 99 18335697213330502364
559249 180 18263357002244862338
59755656 215 18335979792720443703
9709674 26 18411703179567540518

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
12
2.99
0.74
9.56
0.05
0.01
3.77
2.27
-1.71
0.09
0.05
0.07
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.942

> <PUBCHEM_SHAPE_VOLUME>
232.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$