139015438
  -OEChem-06192423333D

 33 34  0     1  0  0  0  0  0999 V2000
   -1.9597   -2.0940    0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -1.6073   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    1.5012    0.3214 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0257    0.3258   -0.3119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    0.0668   -0.0117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7179   -0.4964   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.2290   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -0.8018    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230    1.9941    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695   -1.9733   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    1.7215    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    2.3516   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -0.4351   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    0.2129    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260   -0.5371    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809   -0.3185   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -0.0658   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -1.3060   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    0.2134   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555   -0.9248    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -0.3997    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    1.5206    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    3.0679    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -2.4073   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -2.5437   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756    2.3468   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    1.9884    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    2.3112   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    3.3966   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    2.0825   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    1.2725   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675   -0.0805    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -1.6027    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139015438

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
37
70
67
26
46
9
65
44
5
74
41
24
69
6
51
73
42
20
72
19
29
52
10
61
22
3
68
18
58
17
62
71
25
64
4
33
36
23
34
76
63
27
49
40
14
66
2
43
47
75
57
7
50
48
11
31
45
28
56
38
53
13
39
54
59
55
32
21
16
30
12
15
35
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.3
12 0.27
13 0.62
14 -0.14
15 -0.3
2 -0.57
3 -0.81
31 0.15
32 0.15
33 0.15
4 -0.66
5 0.27
7 0.3
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 cation
5 1 5 6 8 10 rings
6 3 4 5 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
0849350E00000001

> <PUBCHEM_MMFF94_ENERGY>
41.0665

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18269558402391444730
10857977 72 18271801341692639112
11315181 36 18040712568310795666
11578080 2 16700304616877992201
12138202 78 18122901203429960737
12138202 97 18264764363773956868
12202030 40 17317336342870847787
12382932 28 18342742879851979946
12500047 106 18190737527716044500
12553582 1 18267602358004458454
12716758 59 18265899042593705461
12730499 353 17469882187094048925
12824470 246 17603860126594250194
13024252 1 17967818219442143765
13214271 11 18271516534053532268
13296908 3 18059300872744745198
13380535 76 18197492922571924260
14115302 16 17894917359883431239
14178342 30 18341336578778731682
14614273 12 18261954029280424125
15852999 172 18124024633630206348
16945 1 18334585624296556773
17990270 104 17831576844633610185
200 152 17774994713315874287
20201158 50 18411134766146667407
20510252 161 18199469853053107313
20525323 117 18271811198373590448
20645476 183 17462881707542430422
20645477 56 18263365785157810916
20645477 70 17182772707185691323
20715346 28 17917999330544939854
20871998 184 18131072627539058054
21061003 4 17774728657335085848
21296965 67 18338239387556749731
21501502 16 18337399338855634844
21524375 3 17407688306850660609
22721475 48 18338523048323504934
22802520 49 18336539542807002989
2306618 200 17632577111116613906
23402539 116 18411689981602226965
23419403 2 17416660614223255217
23559900 14 18197772203522076906
257057 1 18267300026792834047
2748010 2 18128829555367865734
3071541 236 18264485083514978377
3312278 4 18412827950071797716
53428517 46 18334581235161824570
5493415 88 18266457792169474570
568465 68 17917712452446844226
5845 1 17914368807321364001
6333449 129 18269835333013148628
69090 78 18267864982601555661
81228 2 18337404754993738713
8809292 202 18408322202654856698
9709674 26 18270119007271792390

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
5.54
2.35
1.03
6.18
0.61
0.14
-2.21
0.04
-1.69
0.1
-0.3
-0.05
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.291

> <PUBCHEM_SHAPE_VOLUME>
165.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
