6440180
  -OEChem-05102400423D

 44 46  0     1  0  0  0  0  0999 V2000
   -5.9491   -2.3619    1.0006 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573   -0.9001    0.0308 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -1.3473   -0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -2.2393    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    0.6853   -0.6708 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6944    0.5931    0.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3193    1.9247   -1.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2206    0.1263    0.9058 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7687    1.0755    0.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1820    1.5721   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    2.0275    1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    2.9116    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    0.7143   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    0.5437    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -1.2948    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059   -0.5611   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.6628    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -0.0607   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.1749    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.5487   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520   -0.6200    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031   -0.4309    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -2.6470   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -0.1105    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    2.3025   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.1079    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.9827    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    2.4582   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935    0.8352   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    2.2717    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    2.1836    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    3.4990   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    3.6186    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928    0.8133   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    1.5769   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832   -1.4681   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    1.1306    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -0.1899   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    0.2657    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -1.0243   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780    0.2799    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -2.5484   -2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -3.3171   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -3.0497   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  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 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 21  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6440180

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
7
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.09
13 0.41
14 -0.14
15 0.66
16 -0.29
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.06
22 0.19
23 0.28
3 -0.43
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.81
6 0.27
7 0.27
8 0.06
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 4 acceptor
1 5 cation
6 14 17 18 19 20 22 rings
8 5 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006244F400000001

> <PUBCHEM_MMFF94_ENERGY>
60.2444

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18201734972182531918
10366900 7 13406792212281280054
12035758 1 18130502041186655498
12166972 35 17603308175925245908
12236239 1 17240479183383331500
12403259 415 17988633078573951176
12403814 3 15051726474119954369
12422481 6 18059586840210417871
12715332 25 18130222765460046975
13140716 1 18197493145730953459
13464513 79 18336267963677704155
13862211 1 18261110807316071107
14178342 30 18269284452013203445
14955137 171 18270686501669624515
15048467 5 12391519680652260099
15209289 33 18202284688629589889
16945 1 18114468872393953201
17349148 13 17749394749626328819
17980427 23 15719685251371337607
18186145 218 17916863487873508080
19141452 34 17846214522622854295
200 152 16660362562980259112
20028762 73 18268995465545361207
21267235 1 18260834825702589851
23402539 116 18333730200023881517
23419403 2 16197593670788958066
23559900 14 17987786536409519688
3380486 145 17771058590579776778
4340502 62 15338851888604535943
465052 167 18188500193378748363
5104073 3 17845650336040261202
59755656 215 18270963427627141911
69090 78 18059848476537359670
81228 2 18266732670371765874

> <PUBCHEM_SHAPE_MULTIPOLES>
461.27
10.73
2.64
1.42
1.08
0.22
0.05
-7.05
-2.36
2.42
0.16
-0.07
-0.13
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
959.146

> <PUBCHEM_SHAPE_VOLUME>
268.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$