83421
  -OEChem-10101915313D

 48 47  0     0  0  0  0  0  0999 V2000
    2.9418   -0.9788   -0.7784 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -1.1409    1.7225 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    0.4301    2.3121 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    1.3889    1.3352 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    1.8550    0.0932 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -1.7968    1.4233 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -1.7023   -0.4787 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327    1.5005   -1.3262 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -0.0315   -1.7183 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    0.8184   -0.9493 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    0.6944    0.9767 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -0.9372   -1.8958 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -1.8461   -0.2526 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894   -1.5586    0.2297 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808   -0.3419    1.5612 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773    0.8748    0.8473 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    1.8820   -0.0177 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9233    0.6506   -1.2758 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368   -1.6545   -1.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758   -1.7418    0.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917    0.2646   -1.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1687    0.1119    0.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -0.1991    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    0.8333    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -0.9311    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522    0.3923   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -0.0593   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -0.6878   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025   -0.4444    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655    1.2589   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    1.8208   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    0.7427   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394    0.7799   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    0.9443    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028   -1.1913    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    0.6605   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    2.0784   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    0.8160    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    2.6269   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    2.2891   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8561    1.2505   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448    0.0484   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    1.8966    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9791    1.1549    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464    0.4454    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1571   -1.8437   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9569   -1.7010    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7718   -1.1035   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  1 20  2  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 29  1  0  0  0  0
 16 32  1  0  0  0  0
 17 32  1  0  0  0  0
 18 32  1  0  0  0  0
 21 30  1  0  0  0  0
 21 36  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 31 33  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
 33 41  1  0  0  0  0
 33 42  1  0  0  0  0
 34 43  1  0  0  0  0
 34 44  1  0  0  0  0
 34 45  1  0  0  0  0
 35 46  1  0  0  0  0
 35 47  1  0  0  0  0
 35 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83421

> <PUBCHEM_CONFORMER_RMSD>
1.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.33
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.34
17 -0.34
18 -0.34
19 -0.65
2 -0.34
20 -0.65
21 -0.91
22 -0.81
23 0.68
24 0.68
25 0.68
26 0.68
27 0.79
28 0.68
29 0.68
3 -0.34
30 0.36
32 1.02
33 0.27
34 0.27
35 0.27
36 0.42
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 19 acceptor
1 20 acceptor
1 21 donor
1 22 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
000145DD00000001

> <PUBCHEM_MMFF94_ENERGY>
26.3533

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 16200430299873370101
10692045 39 16226046695891317078
11719270 70 18131070420838692462
12166972 35 14490196029128090446
12236239 1 18413673513009955822
12516196 113 10735879469894207682
12788726 201 17560528300170560723
13533116 47 16950271881172226456
13914758 101 18113616764442256584
14251764 18 10809345538089816366
15183329 4 17967533476623152720
15461852 350 12613035028820955867
15849732 13 13551188901372759834
17349148 13 13695878012669133407
19377110 9 17775290430942403426
21033648 29 17531527715543947416
21150785 3 14764343846976058932
21267235 1 12319448914350445149
23402539 116 18408041836022509548
23559900 14 17060330859817596912
23622692 88 13767926836531315042
2838139 119 18259980496509516212
3009799 131 15841833361324103192
4098825 35 18336264548672139260
4325135 7 18410292518859633782
437815 12 10231757786257438566
5104073 3 17822015250673423337
59755656 215 18272653437656102708
59755656 520 17313383456782253258
6328613 192 9079112276686999534

> <PUBCHEM_SHAPE_MULTIPOLES>
578.78
18
1.76
1.57
23.33
0.12
-0.11
-3.79
-0.67
0.33
0.1
-0.22
0.12
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1204.435

> <PUBCHEM_SHAPE_VOLUME>
329.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$