66977
  -OEChem-04262409513D

 46 45  0     0  0  0  0  0  0999 V2000
   -5.9477    0.5640    0.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.5694   -0.1533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2221   -0.1682   -0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4805    1.7056   -1.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1715   -0.1392    0.3384 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    1.9110    0.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -0.5736   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -0.5182    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -0.4396    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -0.6195   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -0.5788    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -0.5974   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518   -0.5036    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -0.7395   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6821   -0.5718    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -0.7069   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1505    0.6666   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111    0.7395    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.2302   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -1.5231   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    0.4198    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -1.3378    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -1.2067    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042    0.5324    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -1.5476   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    0.2118   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    0.2043   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -1.5359   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    0.3411    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -1.4147    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -1.3223    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    0.4309    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -1.6829   -1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    0.0711   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3638   -0.5553    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8222   -1.5164    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -1.5426   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657   -0.8345   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1537   -0.9879    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1243    0.0122   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7947    2.4059   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4155    1.8042   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121   -1.0517   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0570    0.1035    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7466    2.6575    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447    2.0634    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  2  0  0  0  0
  2 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 17  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 17  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 18  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 18  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66977

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
15
16
8
18
4
19
9
17
11
21
12
2
23
20
22
5
14
13
10
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.7
15 0.25
16 0.25
17 0.55
18 0.55
2 -0.7
3 -0.85
39 0.4
4 -0.85
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
46 0.4
5 -0.85
6 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 donor
1 4 donor
1 5 donor
1 6 donor
4 1 3 4 17 cation
4 2 5 6 18 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000105A100000001

> <PUBCHEM_MMFF94_ENERGY>
28.0889

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.56

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17346884455938038299
12091667 2 17676496060207768739
125118 31 18040441009865439284
14123256 10 16056881329482497951
14123256 34 10663818572551954867
1420 363 9727632787111411407
14251764 46 17489871531064724722
14429380 56 17632290199112518936
14598715 104 18335410262418513585
14729087 3 18114180822454996789
15716309 27 8646764487597514827
17093844 174 18259989293019120347
20554085 129 18333724732768053754
20621476 8 15213017141912625539
21095086 128 13039192494162338364
21150785 3 15985105210357931649
21267235 1 10087640403284710291
22224240 67 18413109472156544406
22896161 15 14836404718232263071
23035841 295 13767929039512018875
23081809 10 16056610802309320794
246663 6 9583519823617403841
28498 318 12757142493970710530
300161 21 18410295808726110714
328311 84 8646771097066789224
33532 11 11169907299602333728
4325135 7 16200433567652509220
445580 167 16630806612225169512
5047190 47 16127519553743308616
5283384 27 18343018904399147452
8209 1 16559033783172223675
9995097 26 12679173942501299789

> <PUBCHEM_SHAPE_MULTIPOLES>
340.55
28.95
1.19
1.16
1.4
0.47
0.05
10.89
3.3
-1.61
0.13
1.52
0.07
2.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.211

> <PUBCHEM_SHAPE_VOLUME>
208.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$