60492300
  -OEChem-04232417063D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6810    2.8427    0.0963 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    1.2681    1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -2.0801   -1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -2.3814    0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681   -0.6237    0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -0.1579   -0.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    0.6126   -0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -1.1243    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345   -2.2251    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    0.8479   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    0.1576    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -1.5113   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.3083   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475    1.3377   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    0.8310   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    2.5701    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -0.5439    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675    1.7130   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -1.0368    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -0.1547    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698    1.2202    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -3.2142    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6156    0.3443    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -1.2010    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -1.1456    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692   -2.8316    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763   -2.8732    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    0.4176   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    1.6862   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    3.3113    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -1.1902    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    2.7891   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601    1.9630    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -4.2502    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -3.0368    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -3.1261   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5626    0.9996    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6430    0.9060   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5610   -0.2037    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60492300

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 0.48
11 0.57
12 0.57
13 0.2
14 0.17
15 0.05
16 -0.11
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 0.08
21 -0.15
22 0.28
23 0.28
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.36
5 -0.36
6 -0.42
7 -0.57
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
5 1 7 13 14 16 rings
5 6 8 9 11 12 rings
6 15 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039B0A0C00000001

> <PUBCHEM_MMFF94_ENERGY>
59.9225

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18194693776262995526
11405975 8 18339647866489653817
11796584 16 17603584144891020185
12553582 1 18268450021376530140
12596602 18 14836113377631316863
12633257 1 18342472455947317677
13402501 40 18341331115190376086
13533116 47 17917151606626431927
13551218 46 18409168784080804707
14866123 147 17333944049116578928
15183329 4 18410864244149061885
15250474 111 18193836161578059271
15352361 1 18410012122077989298
15880784 105 16487251062857036334
15927050 60 17550946327783387636
17349148 13 18131355198128093765
17857418 61 18410854386787277541
17859628 97 18260829285189958211
1813 80 17458065949818743396
19141452 34 18409729590782040439
1979834 28 17917998252223675822
20403669 9 18409731733501313687
20626108 58 18113611326876600632
21033648 29 15984823688268820328
21250096 35 18411982455457562160
21279426 13 18265895757645636781
21315759 227 17678176207620746602
21315764 371 15697993063333485079
21703447 108 17624686148429792547
21859007 373 17896581935148221125
23366157 5 18044942513063797260
23559900 14 18268148828152781009
239999 70 18202292428967993636
2637199 183 10159698015003336036
3004659 81 18259993651930657012
314173 41 18410018745012680884
335352 9 18409731764367847413
338550 245 18260269676282905175
339767 52 18410566310198101554
3680242 22 18262242122897209787
463206 1 18333732454697388194
5104073 3 18271526386128657456
5309563 4 17038117666894524355
559249 180 18041836204026146137
6823239 73 18129680642298734662
8988823 20 17775558749801368192
9709674 26 18411426141028309190

> <PUBCHEM_SHAPE_MULTIPOLES>
443.74
12.93
3.13
0.95
5.62
0.81
-0.06
4.23
2.64
-0.56
0.14
-1.2
0.09
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.399

> <PUBCHEM_SHAPE_VOLUME>
250.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$