24700451
  -OEChem-04182418483D

 37 38  0     0  0  0  0  0  0999 V2000
    1.8360    0.8211   -1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -2.5711   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    3.5875    0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -0.4936    0.1141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    2.3092   -0.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -0.7458   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    0.2616    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -0.8253    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -1.3881   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -2.0274   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701   -0.0128    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    1.6108    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.2541   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -2.3018   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862   -1.2945   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -1.3911    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    0.7674   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   -0.8778    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147    2.1963    1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    0.2015    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    1.9198   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    0.4545    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -2.8641   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169    0.7623    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -3.2993   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4441   -1.5081   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -2.2310    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039    1.6027   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890   -1.3179    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    2.5065    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561    3.0583    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879    1.4539    2.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439    0.6005    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    2.2451   -2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    1.6216   -2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    2.7741   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    3.9486   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 37  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24700451

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 -0.15
12 0.3
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.06
2 -0.57
20 -0.15
21 0.28
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
33 0.15
37 0.4
4 -0.55
5 -0.51
6 0.12
7 0.09
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 anion
1 4 donor
1 5 acceptor
6 6 7 10 11 14 15 rings
6 8 13 16 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0178E62300000003

> <PUBCHEM_MMFF94_ENERGY>
83.79

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335699490085032495
10498660 4 18413388735076910829
10646746 165 18059851740949823202
10670039 82 18411428297898269140
11578080 2 18044065021201611213
12107183 9 17689424997899771402
12166972 35 18041552649958093484
12173636 292 17915183404078451177
12236239 1 18261105301320867882
12403814 3 18336549322505597497
12507557 5 17894905243711889950
12553582 1 18341907328508774373
12788726 201 18198923559262304577
13009979 54 18334859407308665194
13140716 1 18198904906340560219
13583140 156 17201894017524674674
13965767 371 17831865646545395032
14178342 30 18265893558100108890
14739800 52 18055339487417630024
17349148 13 18187359943638016682
17492 89 18335698304221216419
192875 21 18113333124237539208
200 152 18187074096484890399
20510252 161 18272931605117774435
20715895 44 17972304132811493029
23402539 116 18272077344596665447
23557571 272 17917439717311608868
23558518 356 18266748970015753899
23559900 14 18059300863970369822
312423 11 18261407645153318514
350125 39 17983306928089656123
352729 6 18263370354977010178
474 4 17894632586450945370
6992083 37 18043527214170401444
7064713 232 18269554940236646417
7097593 13 18045774585810157618
7471813 234 18195793283701052566
7615 1 18333737922274729452
9925002 15 16911982710999590703
9981440 41 17033600856379930088

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
8.65
3
1.39
2.36
1.6
-0.16
-1.41
1.27
-2.12
0
0.98
0.75
-2.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
863.06

> <PUBCHEM_SHAPE_VOLUME>
225

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$