3876375
  -OEChem-05012417433D

 43 46  0     0  0  0  0  0  0999 V2000
   -4.1240    1.7586   -0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613    0.5203    2.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -0.6235   -1.4782 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    1.0937    0.8383 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -0.0410   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -2.0084   -1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.3405   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -0.8547   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -2.2359   -1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    1.8728    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -0.2365    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -1.4962   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843    2.1818   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -2.2458   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268    3.2476    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -1.0411    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394   -0.1994   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -2.1261    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    3.5530   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -3.0278    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    4.0866   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   -2.4238    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243    0.4845   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -1.4422    1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -0.1369    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -2.5629   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -2.4347   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -3.3090   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.9072   -2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -0.0531   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    1.8138   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -2.8511   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    3.6898    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.5912    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    0.2795   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -3.1415    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    4.2006   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -4.0958    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    5.1552    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680   -3.0232    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608   -1.9381    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674    2.0262   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175   -0.0644    2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 42  1  0  0  0  0
  2 25  1  0  0  0  0
  2 43  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 31  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 15 21  2  0  0  0  0
 15 33  1  0  0  0  0
 16 22  1  0  0  0  0
 16 34  1  0  0  0  0
 17 23  1  0  0  0  0
 17 35  1  0  0  0  0
 18 24  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3876375

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
11
9
7
12
5
2
3
6
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.53
10 0.31
11 0.31
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 0.08
3 -0.87
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.45
43 0.45
5 0.1
6 0.37
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 12 17 18 23 24 25 rings
6 4 5 7 8 10 11 rings
6 7 10 13 15 19 21 rings
6 8 11 14 16 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
36

> <PUBCHEM_CONFORMER_ID>
003B261700000001

> <PUBCHEM_MMFF94_ENERGY>
115.5951

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.737

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17898020259185910647
10382601 240 18338516477551166708
10498660 4 11095872744992039027
11640471 11 17773040967068570663
11725454 13 13398623948751284654
12422481 6 17910974443423290033
12553582 1 18410851032491919478
12633257 1 18335152981382582011
12788726 201 18046351825552341026
13140716 1 18338223895541108934
13402501 40 18048589323093314869
13533116 47 18188775084450468043
13583140 156 18262235624959778615
13965767 371 17989202608095483914
14713325 29 16029608287512426516
14790565 3 18048031063450233564
14844126 61 17617055189878392290
15042514 8 17761481492694998634
15420108 30 18059001912914039454
15475509 8 18129117769929290836
1601671 61 18271814531785216118
20715895 44 18057052316032574761
20739085 24 18117269466534641948
21033648 29 17702650069481567955
2132832 1 17914022517078073303
21427221 339 18201159961243375478
21665062 11 18412268332627921774
21864079 5 17986687058835104357
22182313 1 17555723314853196742
392239 28 13797471328034649931
4409770 3 17901935349234824556
474 4 17978502358338666702
7097593 13 18337672026476801639
79837 15 17328576736457192472

> <PUBCHEM_SHAPE_MULTIPOLES>
492.79
8.35
4.51
1.47
5.59
3.53
-0.13
-3.16
-4.71
-3.51
0.42
1.14
-0.46
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1105.256

> <PUBCHEM_SHAPE_VOLUME>
259.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$