45106920
  -OEChem-05082416583D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.2823   -2.6609   -0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -2.0757   -1.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -0.6937    0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.3088    0.2356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381   -1.9482    0.6394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    0.7306    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341   -0.7081   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    0.2589   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -1.4479   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373    1.6282    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -1.4189    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025   -0.0053   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    1.2671    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    3.0030   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    2.6323   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    3.5019   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -1.3174   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    1.0594    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924   -1.8617    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -1.5647    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    0.8123    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211   -0.4999    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -1.4279   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169   -0.1701   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139   -2.3219    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -0.8018    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    0.6466    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    3.7047   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    3.0098   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    4.5657   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -2.1705   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    2.0898    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -2.5862    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397    1.6412    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -0.6923    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6502   -2.2192    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939   -1.7585    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45106920

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
2
8
25
15
9
12
22
23
19
26
4
29
14
24
5
27
17
6
10
28
7
11
18
13
3
16
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.18
11 0.36
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.57
2 -0.57
20 -0.15
21 -0.15
22 -0.15
27 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.37
37 0.37
4 -0.63
5 -0.8
6 0.12
7 0.12
8 0.3
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02B046E800000001

> <PUBCHEM_MMFF94_ENERGY>
86.0227

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.535

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268131099524413250
10411042 1 18266178508058854795
10616163 171 18338517439307362354
10670039 82 18262815050951093228
10688039 33 18187930629217590477
11370993 70 18193554459194804972
12107183 9 17758108203731642162
12403259 118 18410846664948133104
12403259 226 18342733048445285040
12403814 3 18130788992478770143
12422481 6 18198650786089672907
12553582 1 18193855952671048102
12788726 201 18263378013097929406
13004483 165 18338227271137418635
13140716 1 18412271644417511537
13583140 156 17846202342369460850
138480 1 16176788213799543049
14251751 93 18336262327983974538
14420673 8 17976820883792604538
14508225 48 18337098068870607581
15042514 8 18409453553223656393
15099037 37 18412546504759061532
15196674 1 18411138018106674026
16087824 20 18337953382476731965
16752209 62 18409721863930393498
16945 1 17833837449172716457
17357779 13 18268696359510648549
17492 89 18409730617322169298
20510252 161 18342178860266994920
21065198 57 18266741290687730736
21065199 12 18412823569558564402
21236236 1 18412825772402137321
21267235 1 18410301341329517294
21339142 126 18342175592124280895
22182313 1 17987815002693070143
23227448 37 18339922593582106100
23402539 116 18343015640313965807
23419403 2 17417231243404154681
23557571 272 18343030990516116380
23558518 356 18260556580377696938
23559900 14 18127408944001903662
23845131 108 17619083737455678985
2748010 2 18198363778751966407
350125 39 18412267258860120352
4214541 1 18337953390211597936
4340502 62 18123196697496858897
5104073 3 18341044139114446888
5283173 99 18187631484555923229
53917941 68 18117543060167055245
5924683 9 18411976953456639602
7164475 11 18408045126030800916
9709674 26 18198906903305083030

> <PUBCHEM_SHAPE_MULTIPOLES>
426.07
9.57
3.48
0.79
9.82
1.45
-0.06
-2.62
1.23
-4.4
-0.12
-0.25
-0.23
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.657

> <PUBCHEM_SHAPE_VOLUME>
227.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$