160755
  -OEChem-03252319333D

 38 40  0     0  0  0  0  0  0999 V2000
   -3.9933    3.1942   -0.7995 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -1.5751   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408   -1.4732   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -0.4550   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -1.6148   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    0.5774    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    0.5226    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -0.6150    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    1.7577    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -0.4439   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -2.7453   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    1.4625    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197   -0.7629    1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995    1.9218    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    0.5041    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809   -2.8816    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168    1.4580    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   -1.8922    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    3.0606   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -1.6542   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -2.5125   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -2.2690   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -0.5309   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    2.6690   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -1.1930   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -3.5300   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    2.2111    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -0.0128    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    2.1532    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    1.0269   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.4888    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -3.7618    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490    2.1940    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -2.0020    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    4.0078   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    2.8658   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686    3.9889   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037    3.4064    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160755

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
11
10
8
7
9
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.99
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.27
2 0.14
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.14
31 0.15
32 0.15
33 0.15
34 0.15
37 0.36
38 0.36
4 -0.14
5 -0.14
6 -0.06
7 0.03
8 0.03
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 4 7 10 12 15 17 rings
6 5 8 11 13 16 18 rings
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000273F300000001

> <PUBCHEM_MMFF94_ENERGY>
61.256

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17845100751766880874
12077114 3 18411417289490829184
12138202 97 18337395928703972684
12251169 10 17701835490442653682
12293681 4 18191572242120973807
12403814 3 18056758951910914794
12532896 13 18263918848259683213
12716301 132 18341313553390466856
12730499 353 17904206928180788857
13134695 92 17614274894274941879
13965767 371 17912964709524680411
14817 1 13419104809608503695
14840074 17 17040052811912918432
15852999 172 18196091049457132964
16945 1 17272310199020010678
17357779 13 18199455748569989167
18219364 16 17989213642055916672
19930374 2 18343028821294173387
20567600 347 17899694562392720249
20602899 9 16415183568750634252
21452121 99 17973189264829408063
21524375 3 18047465630335119925
22182313 1 18059586780227802292
22907989 373 18339092586773083476
23419403 2 17628392326922006319
23559900 14 18198628740471006334
238 59 17844240718550990533
25 1 17983012254325166460
2748010 2 18130516266555825684
6992083 37 17697323175994355999
81228 2 18261399983105658129
84936 182 17473262076624833341
84936 31 14978026188324840662
90316 7 18265341787956972347

> <PUBCHEM_SHAPE_MULTIPOLES>
386.03
6.08
3.64
1.39
4.41
1.82
-0.02
1.94
0.95
-5.11
-0.93
-0.34
-0.43
2.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.185

> <PUBCHEM_SHAPE_VOLUME>
209.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$