84559
 OpenBabel05082101303D

 46 45  0  0  0  0  0  0  0  0999 V2000
   -3.7273   -1.0691   -1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598   -0.9725    0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    1.3370    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    1.8183   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    1.9514   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916    1.1543    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173    1.5277    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    1.5363   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    0.0141    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    0.9570    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865   -0.3476    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223   -0.5757    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526   -1.8540    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   -2.4960   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -2.4891   -1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026   -0.4921    2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    0.2457   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    1.5705    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    1.5866   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    2.9076   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    3.0446   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    1.7024   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    0.0668    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    1.4238    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    1.8895    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    2.0276   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    2.6300   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821    1.2359   -1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137   -0.3356   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -0.4990    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    1.3935    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    1.3199   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009    0.1494    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095    0.0360    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -0.9750    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9815   -2.3517    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089   -2.0254    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239   -3.5411   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265   -1.9800   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -2.4887   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488   -2.9149   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -2.7931   -2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234   -2.8725   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -0.5852    2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9648   -1.1021    2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5625    0.5403    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
84559

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
9
222
4
402
452
6
14
120
423
110
181
440
166
205
3
461
8
422
163
66
12
44
37
260
417
75
376
334
5
115
64
76
26
395
65
93
193
436
465
85
39
22
60
175
183
164
504
488
125
128
24
150
19
94
326
406
50
131
7
340
43
103
338
21
342
377
38
32
45
99
455
232
156
16
42
90
70
341
41
124
25
83
180
462
63
121
161
129
404
493
27
108
126
97
81
236

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
12 0.56
15 0.28
16 0.28
2 -0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 14 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00014A4F00000009

>  <PUBCHEM_MMFF94_ENERGY>
16.6244

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

>  <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 7997696450252082776
11036077 4 17917997191999574091
12523318 42 14620503588868897461
12596602 18 16917064503772802106
13167823 11 18334855021888891752
13533116 47 18411141376534112840
13551218 46 18410577314152292003
13955234 65 18339360898556324528
14123255 352 10447928373410773656
14123256 34 18336836295198702114
1420 369 18409729547895677420
14251732 14 15285647607045936971
14251751 18 18272644658542476674
14455015 7 18186805793898518177
14528608 73 7997969068304472144
15537594 2 18338525238978294380
17780758 139 18060137617899026569
17857418 61 18341604945219855868
17870717 6 16370722652093207761
17959699 21 8502371157434276044
193927 3 18113622287242892976
20281389 69 11887955449653223464
20398071 356 18336270037809421722
20621476 21 18114191834160579810
20621476 51 18058436780600709215
20645477 70 17748829648475041232
220451 1 18271533095162939716
22765269 38 11599726134189518737
25122255 55 17822302300475427747
2748736 6 9583510993777144674
3089732 80 18260555506667892042
312425 54 17846497049760836698
314194 84 18336266859396511300
351380 3 18333731329468216736
465052 167 18340772551321230150
5104073 3 17703228550105069353
559249 180 18336260146679080389

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
16.39
2.8
1.24
9.22
1.02
-0.34
11.98
-3.93
1.69
0.91
-1.7
0.58
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
570.965

>  <PUBCHEM_SHAPE_VOLUME>
204.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
