56846657
  -OEChem-04262400253D

 47 50  0     1  0  0  0  0  0999 V2000
   -3.8325   -2.8526    0.0096 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.7832    0.3995 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -1.6321   -1.5890 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    2.7071   -1.9707 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    1.8158   -2.4189 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532    0.5447   -1.9954 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    3.7497    2.7764 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    1.7856   -1.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -2.4180    0.6091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -3.7642    1.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -3.5953    0.6781 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150    0.3018    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -1.1390    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    1.0290   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -0.3257   -0.4389 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5838   -0.2593   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677   -1.2375    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    0.9284   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -1.6692    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336    0.2626   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    1.0475    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -2.6387    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    0.7798    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -2.3493    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    1.7323   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    0.8304    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -1.9046   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507    2.7354    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    1.6986   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    1.8337    2.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506    2.7862    2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643   -1.6199    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   -1.7268   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    0.6121   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    2.0917   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -0.2577   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535   -0.2625    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703   -0.2539   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    1.2743   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    1.1240    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    0.5354    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5674    2.0674    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -4.6378    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -4.1744    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    0.1002    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    3.4879    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    1.8737    3.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  2  0  0  0  0
  9 17  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 43  1  0  0  0  0
 11 24  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 45  1  0  0  0  0
 28 31  2  0  0  0  0
 28 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846657

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.34
10 -0.45
11 -0.5
13 0.14
14 0.06
15 0.42
16 -0.12
17 0.03
18 0.49
19 -0.12
2 -0.34
22 0.49
23 -0.14
24 -0.04
25 -0.14
26 -0.15
27 1.16
28 -0.15
29 1.16
3 -0.34
30 -0.15
31 0.19
4 -0.34
43 0.4
44 0.4
45 0.15
46 0.15
47 0.15
5 -0.34
6 -0.34
7 -0.19
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 11 donor
1 8 acceptor
3 12 20 21 hydrophobe
3 9 10 22 cation
5 10 11 19 22 24 rings
6 12 13 14 16 17 18 rings
6 23 25 26 28 30 31 rings
6 9 15 16 17 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
34

> <PUBCHEM_CONFORMER_ID>
0363694100000001

> <PUBCHEM_MMFF94_ENERGY>
87.102

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17615732498779890300
1100329 8 18269569376027825929
11007060 377 17968099751108030120
11578080 2 18269541896653382153
11640471 11 17555732101749427736
11646440 116 18196664101353522267
12422481 6 18043835124940052913
12788726 201 18126306326421630600
13140716 1 17974295618572448458
14068700 675 18268430316520230876
14081887 123 18271519883864227314
14142880 1 18338527343333317401
14787075 74 18200297935474077860
16945 1 18188202229663931326
20510252 161 18410851088099777218
20600515 1 18122917691682595374
20642791 239 17103427497863153452
20775438 99 16470336489435318142
21756936 100 17845098363933733184
23419403 2 17843102955981574897
23558518 356 18269291096496356906
23559900 14 18122347041649390772
283562 15 18411702110136911114
3027735 51 18409449189215351254
3178227 256 17972895919402712763
350125 39 18336271132989132786
35225 105 17482601538807292969
392239 28 18201153355932087848
4340502 62 18126299545127596369
460360 51 18115031780215664810
469060 322 18113630001104084649
59755656 520 18198358264388510912
7226269 152 18342178920412484698
81228 2 18197523867816540674

> <PUBCHEM_SHAPE_MULTIPOLES>
566.24
6.98
4.27
2.07
9.31
1.48
-0.08
-0.5
0.71
-4.31
-1.79
-1.36
-2.15
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1264.432

> <PUBCHEM_SHAPE_VOLUME>
303.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$