14584
  -OEChem-04252410013D

 37 39  0     1  0  0  0  0  0999 V2000
    1.7152   -1.3945   -0.2656 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906    1.9276   -0.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9428    0.8837    0.8076 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0086    0.4283   -0.5933 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0209   -0.2770    0.3578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9100    1.9893    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    2.1920   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.4671   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    0.0304   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.0082    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -1.0342   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    0.7299    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -3.1973    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -1.4000   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    0.3639    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566   -0.7011    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    2.6350   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    0.6611    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    0.1594   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.6514    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    2.9552    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    1.7337    1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    3.2654   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    1.8210   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    0.7059   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    2.1864    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -2.0870   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -1.2970    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -2.3438    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.5883   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    1.5799    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -3.9734   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -2.9018   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596   -3.6394    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -2.2293   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0405    0.9117    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0824   -0.9851    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 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  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14584

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 0.27
11 -0.15
12 -0.15
14 -0.15
15 -0.15
16 -0.15
27 0.36
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
4 0.14
5 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
000038F800000001

> <PUBCHEM_MMFF94_ENERGY>
45.9036

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17986081120365016817
12202030 40 17240781600298922163
12326174 3 17749377221944220552
12553582 1 18191581943698175986
12841375 25 18263362491060124598
12932764 1 18130510850681420353
13140716 1 18269839705448163833
13533116 47 18411981408250913843
14144814 61 18131355258384034985
14178342 30 18125144194175889059
15279307 12 18197782308894445887
15279308 51 18342452608724218455
15375462 189 18342745121471402754
15442244 35 18340771429665002081
15775835 57 18129671923156505041
16945 1 18264764527019734637
1813 80 18115307765917663858
201361 129 18340778151025400993
20291156 8 18266459802393880930
20361792 2 18261668151925662254
20559304 39 18272650190212369121
20645477 70 18260816129741852223
20671657 1 18340770454496552638
20871998 22 18337384929635631970
21296965 67 18192148200854951754
21501502 16 18342741814747452773
22445834 79 18343020038391780851
2255824 54 18336830913124398700
23463225 33 18342176648348391639
23532345 88 18335140886195266685
23598291 2 18342178830318501899
23728640 28 16315248656223221114
2748010 2 18118661267528669740
3060560 45 17971754625630675180
458136 41 18117856609436850709
6992083 37 18055926389622282865
7097593 13 18343019986783828971
7364860 26 18341893025882758194
8030462 33 18200031892800164949
81228 2 17690270513492684674
83771 10 18337110047328361986

> <PUBCHEM_SHAPE_MULTIPOLES>
324.29
6.13
2.87
1.08
4.22
1.33
-0.01
3.43
0.54
-3.67
-0.16
0.1
-0.28
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.891

> <PUBCHEM_SHAPE_VOLUME>
183.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$