53347948
  -OEChem-04262419503D

 47 50  0     0  0  0  0  0  0999 V2000
   -3.4276    1.6636   -0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    1.7582    1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    0.9333    0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -0.1518   -0.7959 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783   -0.4529    1.3671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -0.6206    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -1.3898   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -0.6494    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -2.8175   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -2.0788    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811   -2.8458    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    0.7965    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    2.1142   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    2.0961   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    3.3080   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    0.8463    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    3.2719   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    4.4840   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    4.4658   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    0.7681    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -1.3581   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -1.5282    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -2.4289   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -2.7401    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -3.6444   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -3.7996   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035   -1.0942    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -1.4171   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556   -0.8720   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -0.0961    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -0.1490    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -3.3167   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -3.3837   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -2.6009    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551   -2.0626    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688   -3.8840    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6752   -2.4069   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    0.0950    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    3.4091   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    3.2739   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    5.4143   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186    5.3809   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261   -0.5714    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -2.3236   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036   -2.8674    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -4.4704   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -4.7458   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  4 16  2  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347948

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
23
1
33
44
10
6
41
14
18
24
5
37
39
29
32
20
47
9
17
13
8
45
11
12
42
35
30
16
31
28
22
43
7
21
34
40
19
4
3
36
25
27
15
26
38
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
12 0.57
13 0.12
14 0.09
15 -0.15
16 0.36
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.63
21 0.18
22 0.12
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.55
38 0.37
39 0.15
4 -0.63
40 0.15
41 0.15
42 0.15
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.55
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
6 13 14 15 17 18 19 rings
6 21 22 23 24 25 26 rings
6 4 5 16 20 21 22 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
18

> <PUBCHEM_CONFORMER_ID>
032E066C00000002

> <PUBCHEM_MMFF94_ENERGY>
72.8835

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16164722258863697113
10940486 97 17613455346048804470
12107183 9 18268168504410236537
12156800 1 14435392842946833689
12293681 25 18191279659799595309
12553582 1 18410579512943283423
12712778 12 17398374344332058946
12788726 201 17973466316021530102
12990986 174 18192714436506171530
13140716 1 18340487759965200009
13402501 40 17623283875381805151
13785724 45 18267889232425129051
138480 1 18410016571611497031
14251757 5 17763479313458999870
14844126 61 17901946335851124434
14863182 85 18192716867631487628
15250474 111 17839178859945398119
15422964 175 18410569582968566237
15927050 60 17256249774987853900
16719943 64 16896521983817091670
17974551 9 17058646244700531641
19611394 137 17695045723438966634
1979834 28 18270397329578789403
20028762 73 17839465831836020174
20739085 24 18340481296139685130
20775530 9 18341333314250652443
21133410 52 17981588675406101590
21133410 58 18265316461443332863
21133410 62 16535647497579537527
21421861 104 18194416695670688385
2255824 54 17977672227276181589
22849339 104 17546464279562885198
23559900 14 18411699919913936813
44317340 157 10014486511288708059
5265222 85 16969157934509564902
5309563 4 18410011061142413679
57527306 92 15337997653884522872
613672 6 18336809927846170623
6287921 2 18200602517602096975
7097593 13 18343029925622696153
9709674 26 17980748355994562908

> <PUBCHEM_SHAPE_MULTIPOLES>
508.39
8.52
6.5
1.28
8.7
3.71
-0.24
-10.32
-2.45
-2.96
2.12
-0.44
-0.41
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1110.373

> <PUBCHEM_SHAPE_VOLUME>
271.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$