60193233
  -OEChem-04252400373D

 42 44  0     1  0  0  0  0  0999 V2000
   -4.0033   -1.0540   -0.0136 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791   -0.2421   -2.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -2.1078    0.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -1.2565   -1.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -0.4251   -0.0770 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6609    1.4555    2.7133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -0.4588    0.0294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3150   -0.8533   -1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4126   -0.5354    1.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4803    0.9010   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -0.0947   -2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    0.5697    1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    0.9752   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738    2.0602   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    0.3615    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    2.2087   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -0.2143    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    3.2939   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    3.3680   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -0.6336    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128   -0.9416   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -1.7803    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860   -2.0884   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -2.5077    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154   -1.3066    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.9400   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -1.5143    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    0.9671   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -0.5239   -2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    2.0529   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061    0.1339    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    0.5566    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678    1.2182   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    0.2348   -3.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    2.2859   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    4.1970   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    4.3286   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -0.0787    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -0.6289   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424   -2.1071    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273   -2.6550   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227   -3.4006    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193233

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
9
4
10
2
8
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.33
10 -0.11
11 0.28
12 0.38
14 -0.15
15 0.11
16 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
30 0.15
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
5 -0.75
6 -0.56
7 0.11
8 0.31
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 acceptor
4 5 7 8 9 rings
6 10 13 14 16 18 19 rings
6 17 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
039679D100000001

> <PUBCHEM_MMFF94_ENERGY>
68.0701

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17097524082742908269
12363563 72 18262232227651073690
12422481 6 17844822390873425617
12553582 1 18189633669629013530
12623949 98 18044672029420184267
12633257 1 18409453557613393763
12788726 201 17971764267948220896
13009979 54 18059594459091322464
13140716 1 18267012857106610296
13533116 47 18189902101106771427
13583140 156 18121785195201780359
13911987 19 17824001107056554860
14251739 40 18339080514057363655
14251757 17 17896575371910158437
14840074 17 18199729497465088200
15042514 8 17976820878937759720
15219462 58 17612075750549608353
15848702 151 18335132137779453235
16752209 62 17677609753057712578
16945 1 17978228253911211196
17349148 13 17917721184231082803
17492 89 18339087115496528779
17818456 19 17988655042947032385
17980427 23 17846505785845941409
1813 80 18341890771146344670
20645477 70 18263363744947858531
20715895 44 17986684671366746249
20832881 197 18041277669251561243
21731516 1 18262529095864069082
229495 10 18194951066711346877
23419403 2 17771591681704687640
23559900 14 18410012182001998371
23728640 28 17399217669781548826
25222932 49 17408541979447079251
31174 14 18188766270617822894
3286 77 18113890576627676999
394222 165 17841717605706035792
4072396 5 17275391989037875747
463206 1 17967805016460554130
484985 159 17611455342592545162
7970288 3 18337105662257365554
81228 2 17977645534460748628

> <PUBCHEM_SHAPE_MULTIPOLES>
470.19
8.01
3.11
2.03
3.45
2.47
0.23
-6.75
-1.15
-2.37
0
0.83
-0.19
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
996.735

> <PUBCHEM_SHAPE_VOLUME>
262.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$