68840
  -OEChem-04242402063D

 37 38  0     0  0  0  0  0  0999 V2000
    1.7672    2.9058    1.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.7237    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    0.3611    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    2.5586    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -0.3859   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732   -0.3926    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    2.5630   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    2.8806   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -0.7099   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -0.7448    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -0.7352    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -0.7197   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -1.4126   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674   -1.4537    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -1.4379    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267   -1.4285   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -1.7764   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466   -1.7955    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827    3.4950    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    2.0593    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728    2.0615   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    3.4878   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    3.4966   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944    3.4412   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    1.9804   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -0.4304   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -0.4826    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -0.4777    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -0.4451   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692    2.0581    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    3.4107    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -1.6758   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -1.7391    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -1.7212    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -1.6959   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954   -2.3233   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802   -2.3476    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68840

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.99
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.06
30 0.36
31 0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.14
5 0.03
6 0.03
7 0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 8 hydrophobe
6 5 9 11 13 15 17 rings
6 6 10 12 14 16 18 rings

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00010CE800000002

> <PUBCHEM_MMFF94_ENERGY>
57.0478

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18125169482806346736
10989021 7 18342744047771815595
11578080 2 17488155236912202761
11680986 33 18340192042640240921
116883 192 18341321228587013701
12326174 3 18122628515692268873
12363563 72 18409727365525316055
12553582 1 18410586084090869307
12707595 3 18335987544440314394
12714826 92 18267881492266002446
13083527 12 18125978671982706378
13140716 1 18410857659731958745
13149001 5 18194100946175038988
13538477 17 17826520968104642558
13583140 156 17627760078336772762
13681431 1 18337677541082797949
15906896 17 17972608679940462873
16752209 62 18115864101463265323
16945 1 18194678168557465997
17357779 13 18270946982334359837
1813 80 18129681745614933350
18981168 100 9007057997577593580
20097449 115 18409454703863103683
20361792 2 18412268354240343631
20645476 183 17463705185858946412
20645477 70 18267857479563150399
21296965 67 18410576184291063055
21524375 3 17255961173989719524
21731516 1 18410583885062007695
23184049 29 18408600344705401048
23419403 2 17827597553176050012
23557571 272 18198623242543452742
23559900 14 17980472370550799210
23598288 3 18265341603315804222
2748010 2 18270949155762157184
3071541 236 17974849462783329653
3250762 1 18338500997962089357
576247 118 18338536186639162319
6442390 28 16977328443632898360
7364860 26 18056766644038910794
81228 2 18267023843052366913

> <PUBCHEM_SHAPE_MULTIPOLES>
365.45
5.68
3.31
1.45
0.74
3.42
-0.03
-4.72
-0.21
-0.63
0.08
0.03
-0.21
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.86

> <PUBCHEM_SHAPE_VOLUME>
202.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$