6450538
 OpenBabel05082101313D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.2905    2.1242   -1.5668 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -1.2967   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.4639   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -0.5575   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349   -2.2249    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -0.4002   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160   -2.3306    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207    0.3938    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -0.9919    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    1.7829    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -0.1021    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    1.2372    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0998    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946    1.7299   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.7867    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -2.2906    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   -1.9931   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.4658   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    0.4184   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -1.1227   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271   -1.7460    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295   -3.2388    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198   -1.3950   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    0.0862   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -2.8653   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -2.9326    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200   -0.1497    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014    0.4657    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -0.7889   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    2.5622    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -0.3456    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    1.1687    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374    1.9416    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    3.1227    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    1.3723    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  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  2  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6450538

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
331
467
172
23
10
6
521
2
90
78
204
405
80
152
111
1
61
504
89
48
43
367
503
456
53
54
112
550
18
324
21
128
5
20
480
16
37
248
45
136
241
463
56
304
179
114
69
134
47
34
240
117
92
4
466
184
174
9
82
513
487
169
541
120
193
477
388
41
188
58
586
115
214
87
327
573
394
436
17
377
426
347
24
257
25
13
561
525
143
523
256
132
110
27
498
84
461
273

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 -0.29
11 -0.29
12 0.34
13 -0.3
14 0.36
29 0.15
30 0.15
31 0.15
34 0.15
35 0.15
7 0.14
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00626D6A000001D3

>  <PUBCHEM_MMFF94_ENERGY>
8.7744

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18270967954696894322
10646746 165 18412268363141202618
11615756 256 18270127936366271872
11715629 250 18412831308367386871
12596602 18 15575013795884034317
14123255 352 18410007754254693292
14123255 52 18336827490009278259
14251757 17 18272377442630296672
14251764 38 18271803566169810968
14957384 54 18188191153048607712
17834072 32 18340207393116555441
18186145 218 18201730530653688426
18219364 16 18340497698445754633
18915474 69 10879993571116666498
20621476 13 18122620557107358884
20645477 56 18341063968404127259
20767249 271 18409731767913786570
21095088 737 17915158316815714189
21249577 43 18412547608697772200
21524375 3 18336555932260227819
22182937 141 18271257066299303675
22749437 52 18341613758414028512
23503958 25 18261689128519230929
23590187 86 18270680999210006384
27216 239 18261399940387924827
3187 122 17971199363958720883
3524813 1 18336549326383988909
43658 37 18118392957112044133
8050 44 18341894112514674443

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
8.96
2.89
1.17
2.96
0.24
-0.23
4.69
0.04
-1.39
0.03
-0.36
0.43
1.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
522.289

>  <PUBCHEM_SHAPE_VOLUME>
175.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
