22284788
  -OEChem-04262419123D

 33 33  0     1  0  0  0  0  0999 V2000
    1.6885    0.5269    1.9149 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -2.2794   -0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -0.7941    1.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799   -1.1443   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -0.0464   -0.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -0.7128    0.6099 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6492   -0.2677   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -1.0886    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    1.2752    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -1.3763   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    0.1419   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.6336    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    2.3405   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -0.3836   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    2.9875   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -0.8124    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -1.6089    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    0.5982   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.0871   -2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -1.5822   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359   -2.3069   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117    0.3076   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.0802    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -0.6363    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    2.6687    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    2.0076   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    3.1315    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -1.2505   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    0.4064   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633    3.4374   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    3.7822   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    2.2635   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -1.0756    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22284788

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
60
56
9
21
53
71
48
47
31
62
61
23
66
51
59
68
45
4
35
27
54
65
32
63
46
2
64
70
6
40
19
1
34
20
8
72
26
17
39
38
43
69
55
30
58
5
33
25
18
57
42
44
29
12
10
67
15
50
13
37
36
11
14
16
49
52
7
41
24
22
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.33
12 -0.05
13 0.14
14 0.36
16 0.66
2 -0.57
25 0.15
3 -0.65
33 0.5
4 -0.57
5 -0.47
6 0.29
8 0.57
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 16 anion
3 7 10 11 hydrophobe
6 1 5 6 8 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
015409F400000003

> <PUBCHEM_MMFF94_ENERGY>
39.7954

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18408321094416111707
11206711 2 18339074891544279060
12423570 1 17054379259321796120
12524768 44 18126270076770831090
12716301 132 18194938804252597712
13299463 15 18269272374564653832
13380535 21 18053105025473716705
13380536 127 17968651610406256632
14614273 12 18264770943742865076
14761567 1 17624128309170864240
14817 1 11214538769616909681
15501101 241 17988925621137603249
15848700 24 18339626941355895893
15852999 172 17327692294668072696
161256 15 18272641376765508344
16945 1 18196628865398971346
17357779 13 18270384054014277397
17844478 74 18412549803372942762
20344682 1 18201721799232900990
20511035 2 17691936312105514122
20588541 1 18201440337067472682
20645476 183 17615409155982047244
20711985 344 18189045417780644969
21501502 16 18120086191485064179
22802520 49 17843689855062509214
23402539 116 18410847785565208998
23419403 2 14751036638207409459
23493267 7 17749663013389177659
23526113 38 17843667881973146260
23557571 272 18409449146581962060
23559900 14 17698155150880232070
2748010 2 18128512917488764176
3286 77 17418373627205457754
353137 74 18335139791316157716
53812653 11 17988639752414915774
576247 118 18261967313893988321
68419 9 17242722092024182464
7364860 26 17908705386209507905
81228 2 18262798450306375033

> <PUBCHEM_SHAPE_MULTIPOLES>
310.53
5.07
2.48
1.49
0.26
1.46
0.17
-2.13
-0.73
-1.23
-0.81
0.55
0.39
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.408

> <PUBCHEM_SHAPE_VOLUME>
186.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$