441426
  -OEChem-04192420093D

 44 45  0     1  0  0  0  0  0999 V2000
   -0.3661   -0.1209    0.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    0.3938   -1.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    1.2918    0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -2.2867   -0.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331   -2.1545   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -2.2493    0.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592   -1.3100    1.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    1.4858    1.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    2.3846    0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    1.5683    0.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    0.0169   -0.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7116   -1.2828    0.0074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3067   -0.6362   -0.5331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3683   -1.4545    0.1996 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895   -1.0938   -0.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2836   -0.5482    1.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8510    0.5833    0.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7582    0.1377    0.3735 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6352    1.1936    0.4929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7147    1.3118   -0.5643 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1989    0.4146   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421    2.3546   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    0.2441   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869   -1.6586    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -1.2973   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111   -2.2073    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -0.9995   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -0.1317    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    0.1762   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.0082    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    1.0947    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    1.8354    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    0.6121   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -0.4185    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    1.8916   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974    3.1483   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120    2.8138   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -3.0951   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -1.5176   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -2.3379    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -0.6973    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377    2.1082    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    3.0349    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566    2.3011    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6 15  1  0  0  0  0
  6 40  1  0  0  0  0
  7 16  1  0  0  0  0
  7 41  1  0  0  0  0
  8 17  1  0  0  0  0
  8 42  1  0  0  0  0
  9 19  1  0  0  0  0
  9 43  1  0  0  0  0
 10 21  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 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>
441426

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
39
45
56
60
28
30
7
46
38
63
36
4
58
61
50
51
29
33
35
62
59
47
40
20
6
18
13
48
44
17
43
22
16
9
14
53
24
5
42
8
27
54
23
15
41
34
31
19
21
32
26
2
37
57
12
49
11
55
3
25
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.68
11 0.28
12 0.28
13 0.56
14 0.28
15 0.28
16 0.28
17 0.28
18 0.28
19 0.56
2 -0.56
20 0.28
21 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 2 13 14 16 17 20 rings
6 3 11 12 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
0006BC5200000001

> <PUBCHEM_MMFF94_ENERGY>
61.3436

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18041558143406095643
10608611 8 18408317770238168237
1100329 8 16175378639813405075
11370993 144 18339367353274017177
11405975 8 18189048703551841930
11595378 159 17095512964280227776
12236239 1 17203611488355480128
12507560 40 18335702710856635519
13675066 3 18334296444285595534
14790565 3 18196376034103197584
15081414 286 18272376373822158808
15196674 1 18413669115211663190
15219456 202 18409166584603738654
15653759 3 18114185215789744121
1601671 61 18412262848646047600
1813 80 17167870763361966476
18186145 218 18059858385142981958
18785283 64 18044383948672801180
200 152 17988914600911073775
20645477 56 18334290950959406477
20645477 70 18059009476261985006
21065199 12 18333734593590841394
21421861 104 18043244640072713762
23402539 116 17385718119038873052
23557571 272 17968669224204125414
23559900 14 18194955241694241378
34934 24 18341890775319804202
350125 39 18199185272862117783
3545911 37 18412263926265912512
4214541 1 18411700984606851379
5104073 3 18336265656662913218

> <PUBCHEM_SHAPE_MULTIPOLES>
394.06
10.42
2.42
1.08
6.03
0.04
-0.04
1.87
2.09
-0.44
-0.42
-1.17
0.09
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.242

> <PUBCHEM_SHAPE_VOLUME>
222.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$