69748749
  -OEChem-04242400053D

 33 33  0     1  0  0  0  0  0999 V2000
   -2.0161   -1.8820   -0.6038 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    1.3665   -1.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.5548    1.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    2.1423    0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.1703   -0.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -0.0821   -0.6537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3263    0.5389    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    0.4132   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -1.3648    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    2.0632    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    0.0086    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -2.1765    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -1.7788    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    0.4933   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -2.6034    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.4770    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    0.2191   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775    0.2928    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    2.5059    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    2.4791    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    2.3982   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -1.0389    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117    0.5712    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    0.1120    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -3.1033    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -0.9239    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -2.3797    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620    1.0725   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492   -0.2066   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -3.6065   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -2.7308    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -2.1929   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    2.2007    1.9713 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>
69748749

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0428480D00000001

> <PUBCHEM_MMFF94_ENERGY>
40.9019

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 17974010552881830546
12251169 10 18339642235370790683
12423570 1 10722258745429251311
12716301 132 16664288764284043405
13132413 78 18054226518981399632
13140716 1 18334857225365708299
13380535 21 18337116756014602206
13839132 238 18129674121799731629
14614273 12 18117819213188350735
14617773 55 18129924772213241271
14787075 74 17190649603806125655
15309172 13 18042961163319495540
15775835 57 18272099326413041353
16945 1 18337954618065602103
20344682 10 18192448565408884929
20379382 53 18338514140730021302
20510252 161 17763180645580120224
20511035 2 18117020830734938379
20723712 36 17769390322176369411
21061003 4 17976536113741858670
21501502 16 18342170107002722282
23236772 104 18197779006248977455
23402539 116 17625251292605398934
2748010 2 17968645021783954655
276578 36 18338252534309003697
305870 269 18411418418877492984
3286 77 18263370200499904371
4175511 71 18054514603828532098
5255222 1 18334573525547822422
568465 68 17828505586302966283
5845 1 12459025493866230767
7364860 26 18341895186399312974
81228 2 17253134841265196738

> <PUBCHEM_SHAPE_MULTIPOLES>
310.53
4.68
2.85
1.26
0.71
0.36
-0.24
-0.61
1.44
-1.63
0.34
0.36
-0.32
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.854

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$