70461057
  -OEChem-04202408243D

 36 39  0     0  0  0  0  0  0999 V2000
    0.8745   -0.1633    0.1682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -2.8997   -0.5652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064    2.4633    0.3318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -2.2169   -0.2967 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -2.4767    2.1746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    0.2324    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -1.1407   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    0.6939    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    1.1552    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -1.5470   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    2.0428    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.6822   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -0.6689   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    2.8761    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    0.0391   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -3.2527   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    4.3352    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -0.6926    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    0.9922   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -0.4713   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    1.2136   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    0.4818   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -1.6780    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    2.4489    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    1.3837   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -1.0072   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -1.1094    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -3.5246   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -4.2741   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    4.4965    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    4.8674    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    4.7715   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    1.5589   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -1.0331    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    1.9509   -2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8655    0.6531   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  2  0  0  0  0
  5 23  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70461057

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
16
3
10
9
8
7
5
6
4
13
14
2
11
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.6
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.17
15 0.1
16 0.04
17 0.14
18 0.07
19 -0.15
2 0.03
20 -0.15
21 -0.15
22 -0.15
23 0.48
24 0.15
25 0.15
26 0.15
27 0.4
28 0.27
29 0.15
3 -0.62
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.56
7 0.23
8 0.1
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 cation
1 1 donor
1 2 donor
1 3 acceptor
1 5 acceptor
3 2 4 16 cation
5 2 4 7 10 16 rings
6 15 18 19 20 21 22 rings
6 3 6 8 9 11 14 rings
6 6 7 9 10 12 13 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>
40

> <PUBCHEM_CONFORMER_ID>
0433268100000001

> <PUBCHEM_MMFF94_ENERGY>
74.2592

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.879

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18128515121671962618
10369192 42 16555349488034393384
10616163 171 18411985771209673406
10759866 29 18187367618881588326
1100329 8 18341620369075487993
114674 6 16965476245146134219
11578080 2 17825633833751474052
12173636 292 18197214737371909460
12236239 1 18186803578143402990
12553582 1 18341329006577679047
12788726 201 18412266094986994529
13009979 54 18262223418741897378
13140716 1 18199190757899248027
138480 1 16034371766925548669
14081887 123 18269818918027952088
14790565 3 18198075694259255625
14863182 85 16247719517299484551
15415430 112 18339929310821143230
16752209 62 18341890745080920763
17492 89 18263083219111973970
17818456 19 18122898738181718378
19319366 153 18041840739375039034
20510252 161 18129665175414827553
20511986 3 18114728387640534340
20642791 105 17976522932703908097
20715895 44 17756694244626729477
23366157 5 17902785607095073477
23402539 116 18273210885550748301
23557571 272 18060706074417349712
23558518 356 17688874129910509497
23559900 14 18202005378885901060
23598291 2 18042969757781046594
238078 22 18269847552084492004
335352 9 18341895243030174455
34934 24 18340766069419196588
352729 6 18123748652111949729
474 4 17531538671688703180
603831 33 18334297578309922982
67856867 119 18263081179862156500
70251023 43 17693659629205604751
7097593 13 17973714784506965210
9709674 26 18129672906693401870

> <PUBCHEM_SHAPE_MULTIPOLES>
448.42
8.36
3.99
1.18
5.42
1.68
0.24
-2.18
-1.71
-3.04
0.96
1.44
-0.33
-2.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1012.578

> <PUBCHEM_SHAPE_VOLUME>
231.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$