11947744
  -OEChem-04242402083D

 38 41  0     1  0  0  0  0  0999 V2000
   -0.9672   -2.3650   -0.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    0.5189   -0.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2533   -0.4176    0.7849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6997   -1.8379    0.5799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1993    1.9439   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -0.0427   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -0.3774    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    0.5140   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994   -1.8527    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    1.9870   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    1.0435    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591   -1.5132   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -0.6218    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373    1.5990   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640   -0.6259    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217    1.5787   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    0.4692    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -0.0803    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -2.5243    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    2.5908   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    2.4024    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    0.5515   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.0403   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.0144    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930   -0.7750   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -2.7502    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   -1.9277    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    1.7356   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554    3.0110    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    1.3966    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    1.0535    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -1.8911   -2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -1.6103   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -2.4684   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    2.4793   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -1.4925    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    2.4308   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108    0.4533    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11947744

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
12 0.27
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 0.14
34 0.36
35 0.15
36 0.15
37 0.15
38 0.15
4 0.27
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
6 1 2 3 4 6 12 rings
6 2 3 4 8 9 13 rings
6 2 3 5 7 10 11 rings
6 8 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00B64EE000000001

> <PUBCHEM_MMFF94_ENERGY>
44.4296

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.095

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18343293760625533191
10863032 1 18408889516258127651
10922049 32 18271253724361040327
10948715 1 18342461404579883225
10967382 1 18334577897608381712
11578080 2 16229144934352603359
12011746 2 18042690507222705935
12138202 97 15554158250775160164
12251169 10 18114186315074726801
12423570 1 12777730389665630679
12633257 1 17753329764482839673
12808571 1 18411135827098353162
13024252 1 17822843307425154407
13027679 85 16965490542880375613
13140716 1 18334571386854699160
13221675 6 18335140916592262664
13538477 17 18339075011819044494
14617773 55 18197201762275279430
14817 1 10730535559393382679
15076042 46 18409453587145447392
15309172 13 18412266095071403409
15375462 478 18115598174357811155
15775835 57 18343023289297142681
15852999 172 16487263170538531900
15906896 17 18271241724454868319
16945 1 18260554376869498651
17844478 74 16732978739052814572
20525323 117 18266169729071556512
21296965 12 18412263904743661845
21501502 16 18264205984198234968
21524375 3 18342458123319821129
21731228 192 18340775857612832081
2334 1 17614849938523959144
23402539 116 18272087266598671631
23419403 2 16447832282711712951
2748010 2 17758943832346984262
430814 3 18342452591206719555
53812653 217 18271523225069247638
5706482 22 18343295955469736017
69090 78 18272368689270617233
7364860 26 17981049613363480209
81228 2 18053366979824034713
8272917 22 18051128091146693525
84936 31 16842758206070448023
90525 40 18342455945739727654

> <PUBCHEM_SHAPE_MULTIPOLES>
344.87
4.86
2.34
1.28
1.83
0.27
0.55
-2.36
-1.42
-0.49
0.2
-0.42
0.49
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.451

> <PUBCHEM_SHAPE_VOLUME>
180.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$