50988896
  -OEChem-06192423233D

 42 43  0     0  0  0  0  0  0999 V2000
    6.1625   -1.2719   -0.9749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654   -2.0368    0.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    0.7359    0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -0.5814    0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    0.5462   -0.3583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -0.2115   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    0.8864    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -1.1137   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    0.8197    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.3458    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    0.6123   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -0.4630    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    1.5439    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873    1.6920    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734   -0.3042   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -1.0286    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696    0.7907   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    0.5284   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426    0.2014   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    0.2246   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454    0.4420    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    1.5650    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906   -1.8515   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051   -1.6845    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    1.4869    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -1.7464   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -2.2001    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    1.1949   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    0.2696   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -1.0384    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259   -0.1818    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    1.9491    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    2.3943   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    2.2618   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6894    2.4211    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259   -0.9708   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220    0.1488   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3810    1.3931   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579    0.3316    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    0.3007   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391    1.0210   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319    0.0289   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50988896

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
18
22
19
20
41
56
37
59
7
10
61
47
26
24
42
12
27
55
50
34
36
43
58
6
33
23
57
17
11
5
4
54
25
9
39
38
8
46
45
30
35
40
21
3
48
16
13
2
32
60
29
52
28
14
49
15
51
31
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
10 0.3
11 0.3
16 0.57
18 0.57
19 0.35
2 -0.57
3 -0.57
4 -0.66
40 0.37
5 -0.73
6 0.06
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
030A076000000001

> <PUBCHEM_MMFF94_ENERGY>
26.2508

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18262237720497767444
10803635 8 16056875823862043109
11796584 16 16415481549297297399
12011746 2 18261106370614678981
12236239 1 18040712576014558705
12616971 3 15502645040740871562
12670543 26 18411984637506605630
12954195 1 18128544760513725808
13668630 136 16200439065600863604
13760787 5 16732976548893780810
14573314 32 18131071532501615484
14787075 74 9079106744436475182
15048467 5 13912321282958744533
15183329 4 18412548674197613462
15475509 8 18263657190373002452
15788980 27 16630525150222992413
1601671 61 18186235130405210340
17349148 13 13110968651587954848
17834072 33 18201717344840196310
17834072 8 18410016529083706790
17862501 102 11743843559922125948
18186145 218 17676768781703370444
19489759 90 18131633382859045321
19784866 170 16370727015194411291
200 152 13686300188406874771
20645477 70 17131840854727090612
21267235 1 18411985797648889775
22079108 93 12540700353246572212
2215653 11 18271813410809398910
23402539 116 17418373597599758789
23402655 69 18340761560188916869
23536379 177 17561083596592584068
23557571 272 17346880074823261945
23559900 14 18130498738293488289
26918003 58 13686298002410978565
3004659 81 18335425643539880422
3009799 131 13830129438702703363
32948 21 18412831278866689508
34797466 226 17560798887379029016
351380 180 17918270982631114817
3545911 37 18411417315656180899
4325135 7 11963400656079952538
4990 188 18202565090048969508
5104073 3 17459184247981703328
542803 24 16008744714734557093
59682541 52 18130220454540704358
59755656 215 18341332201753610430
59755656 520 18187086152943452123
633830 44 18041559260530031174
7495541 125 15410606055718371387
9971528 1 18343300396893785504
9981440 41 17115215422118048825

> <PUBCHEM_SHAPE_MULTIPOLES>
371.18
13.79
1.6
1.15
6.73
0.16
-0.01
-0.32
4.75
-0.56
-0.19
0.59
0.17
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.648

> <PUBCHEM_SHAPE_VOLUME>
218.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
