7070
  -OEChem-05132421223D

 26 27  0     0  0  0  0  0  0999 V2000
   -3.6674    2.3055   -0.5757 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    2.3056    0.5757 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -0.3601    0.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223   -0.3601   -0.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -0.3226    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -0.3226   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    0.8431   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.8432    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069   -1.4900    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -1.4900   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -0.3258    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -0.3259   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    0.8415   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266    0.8415    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -1.4916    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.4916   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    1.7590   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.7592    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -2.4129    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -2.4128   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -2.4068    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -2.4067   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527    0.4773   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006   -1.2144    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007   -1.2146   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528    0.4772    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 16  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7070

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.15
11 0.1
12 0.1
13 0.18
14 0.18
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.9
4 -0.9
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00001B9E00000001

> <PUBCHEM_MMFF94_ENERGY>
69.7723

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410853261105237541
10646746 165 18334856108525855308
1100329 8 14519746932637191232
11132069 177 18261107534260665545
11471102 20 18272089418076281602
11615757 297 17703795837690434290
12236239 1 15719112465468105998
12403259 415 18410572889935277861
12500047 106 18334573508135837959
12507560 40 18411134762184074356
13081056 2 18411701006139937441
14415576 193 18411140259858147524
14866123 147 16685422340191050298
15196674 1 18410573985151788929
15219456 202 18411981368635501512
15375358 24 18410289220245791435
15442244 35 18195810656970397570
15536298 74 18341614853841412668
17802600 8 18410854364911572772
18175812 5 18410294752379959694
18186145 218 18272376317195818977
200 152 17775564234722336367
20279233 1 18410580586516561858
20510252 161 18411419493104724345
20528008 55 18410011061284552595
20645477 56 18261957349844375973
20645477 70 17917716786052969742
21065198 57 18409729556126993890
21267235 1 18410584980268092679
221490 88 18339651126274905186
22854114 59 18343021133223332624
23402539 116 18408878556145335463
23402655 69 18272366413027829245
23557571 272 18335427845855868037
23559900 14 18268989787529413358
2748010 2 18410859862490823846
3545911 37 18410858762963306676
4028521 119 18260540100846547837
4214541 1 18410012109108821281
474 4 16010175270015621556
495365 180 17916284109263822392
5104073 3 18408604738393525281
5281201 14 18343026553588176356
69090 78 18341891909497541223
7364860 26 18343585157446033440
77779 3 18410576184174726190
8809292 202 18334300906546061554
9709674 26 18412268315501391383

> <PUBCHEM_SHAPE_MULTIPOLES>
323.05
8.99
2.14
0.72
0
0.87
0
1.86
0
0
0
0
0.05
1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.798

> <PUBCHEM_SHAPE_VOLUME>
181.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$