69450334
  -OEChem-05102419283D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.8753   -1.7290    0.0209 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381   -1.3486    0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221    2.8781   -1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    0.8260   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -2.1988   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    0.0177    0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    2.8889    1.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    0.2018   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052    0.8710   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.1749    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    0.8123   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -0.1364   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -2.0923   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -0.1241    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    2.2308   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -0.9884    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -0.5151   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -1.2004   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083   -0.2173   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652    0.9987   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    1.2345    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    1.7298   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812    0.2767   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548   -0.3693   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037   -2.5204   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480   -2.9081    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189    0.9806    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    2.3971    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    3.8877    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   -2.2738   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770   -0.3750   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    2.0241   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  2  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69450334

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
16
29
32
5
10
26
22
24
8
21
35
28
13
30
41
4
34
31
15
23
20
25
19
7
27
38
11
39
17
6
12
14
18
37
9
33
40
36
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 -0.14
11 -0.09
12 0.28
13 0.46
14 0.1
15 0.72
16 0.71
17 0.05
18 -0.15
19 -0.15
2 -0.56
20 -0.01
27 0.37
28 0.37
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.28
5 -0.57
6 -0.49
7 -0.8
8 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 8 10 11 14 rings
5 4 17 18 19 20 rings
6 2 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0423BA5E00000001

> <PUBCHEM_MMFF94_ENERGY>
47.2505

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18114178657369791686
10498660 4 18409166584709194758
10670039 82 18262254244207172332
10906281 52 18271822181232837269
11045515 52 17967530181544954525
12107183 9 17543062390976838954
12166972 35 17676209091572046548
12236239 1 17749388165520851578
12516196 113 18272367607418958555
12788726 201 18335977567399513409
13214271 11 18413669119443366271
13533116 47 17531237310897699346
13862211 1 18411132562918355647
14341114 176 18409453557729444830
14787075 74 18334575793026985779
15196674 1 18410293618608781126
15927050 60 17334217222148723684
167882 2 17679313124044922164
17349148 13 17530971271864300366
17492 89 18265894662250238562
18769570 83 16081358606359752869
192875 21 17530973488109682060
200 152 18411135839888361439
20510252 161 18340769230377872617
21029758 11 18341609348030845441
21029758 27 18335142037758100919
21267235 1 18409456911571609619
21623110 236 18339932605066795344
21652331 79 18410009940514125844
221357 26 18201442459181957772
2297311 6 18343312457040094534
23352939 185 18131354136880834128
23402539 116 18410851079288264214
23557571 272 18342182141611414062
23558518 356 18119824511896472194
23559900 14 18411412930062256528
23622692 118 17914044567994188775
2871803 45 18408601440217557994
34934 24 18409162191316730223
350125 39 18411136948871021728
351380 180 18408884040755184210
3545911 37 18409449181168319734
4214541 1 18410573955097229582
474 4 17676496072791639292
474229 33 18411418423346825870
5104073 3 18411136909715150570
5283173 99 18114733837912049837
5486654 2 18409171042996336126
58051976 378 18342175518993798918
59755656 215 18342463604315769918
68521 5 18409167692832024989
9709674 26 18269560433721487454

> <PUBCHEM_SHAPE_MULTIPOLES>
382
11.27
2.58
0.71
9
1.35
0.02
-2.48
-0.31
-1.37
0.09
-0.17
0.28
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.91

> <PUBCHEM_SHAPE_VOLUME>
212.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$