46873864
  -OEChem-04242400353D

 34 36  0     1  0  0  0  0  0999 V2000
    1.6268    0.5098    1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063   -2.1560   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582   -0.9133    0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    3.2492    0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -0.8702    0.3205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -1.7736    0.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    1.4634   -0.0529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -3.1992    0.6176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    1.7601   -0.3514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7544   -0.0695   -0.2716 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -0.7540    0.4665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9854   -0.8292   -0.8674 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2694   -0.0846   -0.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7825    1.0301    0.3566 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3608    2.2831   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    0.1638    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -2.0128    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -0.4172    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441    0.4338   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    2.1862   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529   -1.5379    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220   -0.3018   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992    0.2551   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    1.2910    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445    2.0857   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073    2.7006   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710   -2.1133   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -0.3834    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568    4.0388    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -4.0587    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -3.3119    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    3.2534   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287   -1.0589   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5198    0.5691   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46873864

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.9
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 0.11
17 0.27
18 0.23
19 0.41
2 -0.68
20 0.47
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
34 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.88
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 8 donor
3 7 9 20 cation
4 5 6 8 17 cation
5 1 11 12 13 14 rings
5 5 6 16 17 18 rings
6 7 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02CB3D0800000001

> <PUBCHEM_MMFF94_ENERGY>
51.0095

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.271

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18188768332445205445
10608611 8 18339080509472265328
10616163 171 18049446147155848764
10967382 1 18409729530177653657
12403259 226 18335135341476786173
12403260 363 18337662053546630119
13140716 1 18265054802378809659
13897977 150 18339923847781153965
14250199 8 18341895194883603221
14648413 74 18339364170851086816
15196674 1 18409166636396748581
15375462 6 17977950408207895110
15775835 57 17894912880253367432
16945 1 18411428310134363146
17802600 8 18335698325642519069
18186145 218 18339923701978956885
18219364 16 18262808341500084633
19591789 44 18408886274117027259
200 152 17275101708629128527
20510252 161 18338802337610138339
20905425 154 17977955901202119468
21501502 16 18339363092624267892
21524375 3 18186801335954618891
22802520 49 18340215166717165314
2334 1 18049445047501490857
23402539 116 18268981012742013550
23557571 272 18121229937107589574
23559900 14 18413105091458103288
238 59 17976221743795316661
2748010 2 17979361085583571946
495365 180 17702934963114946400
5262128 65 17844542019064831348
6333272 397 18335417976326762249
633830 44 18341608188500601541
69090 78 18343298171836715983
7097593 13 17970319642971494098
7364860 26 18342175609161894008
74978 22 18335983146704422658
7832392 63 17908706124875473457
81228 2 17970913499235432715
8809292 202 18409452505072099698
9709674 26 18413394249725644575
9981440 41 17465387817372009128

> <PUBCHEM_SHAPE_MULTIPOLES>
358.23
6.48
3.04
0.83
1.86
0.28
0.07
1.11
0.83
-0.54
-0.19
-0.4
-0.15
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.072

> <PUBCHEM_SHAPE_VOLUME>
191.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$