121790
 OpenBabel05082101313D

 37 36  0  0  1  0  0  0  0  0999 V2000
   -0.2037    1.5678    0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298   -0.3307    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.2207   -1.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   -1.4427   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334   -1.6534   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189   -1.3913   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -0.5158    0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0223   -1.1435   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -1.1068    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -0.7859    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    0.8457   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -0.0339    1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -1.6178    1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    2.8620   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180    3.5256    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -2.2774   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -0.5326   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -2.6081   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -1.7527   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -0.5909    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -2.3332    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.5296    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734   -1.9313   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331   -0.1951   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736   -0.9288   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -2.0850    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    0.9474    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -0.2582    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.0301    2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -1.0855    2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -1.7940    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   -2.5828    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    3.4702   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    2.7559   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    4.5200    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    3.6199    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    2.9204    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  1  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
121790

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
330
13
43
35
540
196
219
5
128
105
129
328
373
61
255
73
406
103
18
570
162
77
127
60
4
273
155
663
2
487
453
280
610
122
28
75
603
595
292
447
143
567
106
3
159
94
278
23
99
485
530
6
140
620
426
206
250
483
41
192
167
21
380
78
40
524
441
74
42
14
421
71
24
69
10
642
350
107
156
26
344
658
303
100
298
47
211
433
126
305
348
577
429
98
592
32
20
675
247
357
91
36
608
150
264
8
168
17
37
457
82
403
12
50
174
315
383
405
651
431
55
214
92

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.45
11 0.66
13 0.06
14 0.28
2 -0.57
3 -0.57
7 0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 7 anion
3 4 5 7 hydrophobe
3 6 8 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0001DBBE0000000D

>  <PUBCHEM_MMFF94_ENERGY>
11.7169

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

>  <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18261971715961543458
11132069 177 18272090508555519446
13083527 12 17981329203224977731
13544592 271 18196638623322146349
13764800 53 18194120716198950974
14022349 108 18196378249730880800
15163728 17 13181926690975075307
19765921 60 17395270444322999485
21061003 4 18412552006654255307
21486144 27 16988837277096901302
21524375 3 16970267332571852740
23419403 2 18188474887320463357
23557571 272 18193851353003784462
23559900 14 18042690498939421550
25610 171 18338232635783673370
2748010 2 18199475354847801518
43471831 8 17330274381751095151
5902787 121 18041856115231111211
69474 34 18412265055668114913
81228 2 17905072268999570549
90316 7 18410573946692119322

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
6.01
3.21
1.4
3.18
4.14
0.25
-3.34
2.57
0.82
0.14
-0.31
-0.4
1.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
542.986

>  <PUBCHEM_SHAPE_VOLUME>
182.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
