63353565
  -OEChem-04192407473D

 32 34  0     0  0  0  0  0  0999 V2000
    0.8100   -0.5303   -0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.7818    0.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    3.1943    0.5530 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -1.4728   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -2.7464    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938   -1.8774    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.3149   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    0.9037   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    0.5455   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    1.9264    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    0.3528   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -0.8940    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    1.4140   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.0797    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    1.2283   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431   -0.0184   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775   -2.4131    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -1.5927   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -3.6814   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -2.7940    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -1.3565    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -2.2288   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903    1.0499   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769   -1.7318    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315    2.3948   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    3.2308    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    3.9382    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    2.0536   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217   -0.1504   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908   -3.0520   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -2.9077    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   -2.3201    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
63353565

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5
6
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.62
10 0.41
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 0.14
18 0.1
19 0.1
2 -0.62
20 0.1
21 0.1
22 0.1
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
28 0.15
29 0.15
3 -0.9
4 -0.07
5 -0.2
6 -0.2
7 0.28
8 -0.15
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
03C6B2DD00000001

> <PUBCHEM_MMFF94_ENERGY>
55.116

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.508

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18265890255475856610
10608611 8 18410289242137729645
1100329 8 16320901215620838371
11405975 8 18412547600540133721
11578080 2 17314487276594504356
12553582 1 18124894373197956782
12633257 1 18270695168702722211
12707595 3 18342466902301721526
12839892 36 17979899833586236890
13140716 1 18412549795104885097
13296908 3 18408605876855334847
13533116 47 18343020034539957795
13544592 145 18261103033636099709
14115302 16 18042980782444981623
14223421 5 18337390560179364955
14252887 29 18045229486141303355
14289901 80 18200310060588689289
14866123 147 16899900783128043946
15219456 202 18339359768456997189
15352361 1 18266740186507063486
15375462 6 18338237197012555165
15422964 175 18126564514449906502
15442244 35 18341052900151871929
17492 89 18338515343511625635
17804303 29 18336271137236192191
17834074 16 18408886247914765087
18186145 218 17821722828146698063
19049666 15 18408041827332211713
200 152 17917702484048984357
20281475 54 18336273400631202999
20369508 70 18411131407566475638
20645477 70 18272368689534550207
20681677 274 18409727387173738771
20681677 76 18410851101153081485
21065198 57 18410575098128495865
21250096 35 18266456512501627682
21501502 16 18411707590546387301
21501925 9 18341605984844664274
21524375 3 17626105604961825980
221490 88 18408891766831780418
2255824 54 18340772632413957684
22943178 12 18334570278721390397
23366157 5 18186802512976079020
23557571 272 17531516681213665301
23559900 14 18410285913142079072
2748010 2 18408600396519367317
3084891 72 17618496589080952653
314173 41 18339369548013257750
335352 9 18266177223879269605
33824 294 18195529422301021242
4921388 177 16009332958040730339
5104073 3 18412267250807782473
5493415 88 18411699855172935786
5902787 121 18336824187237521418
621550 34 18121494923900393445
7364860 26 18413105091437257648
74978 22 18410575050588320177
81228 2 17553778256849433408
8809292 202 18334581204986348587
9709674 26 18262800790963298611

> <PUBCHEM_SHAPE_MULTIPOLES>
334.91
8.05
3.05
0.72
2.57
0.24
0.01
-4.04
-0.16
-1.95
-0.58
-0.03
-0.02
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
726.036

> <PUBCHEM_SHAPE_VOLUME>
181.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$