4914
  -OEChem-04242417583D

 37 37  0     0  0  0  0  0  0999 V2000
   -0.2193   -0.1098   -0.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638   -2.1379   -0.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.1941   -0.0787 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    1.1504    0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    0.5861    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    1.2948    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049   -0.9951    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -0.5395   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    2.5398   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -1.4530    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -1.0108   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -0.4432   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286   -1.2953    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    0.9187   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    0.6112    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -0.7621    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    1.4516   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    0.8792    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    1.4452   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254    1.0391    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387    1.5334    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969   -1.8496    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -0.8338    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -0.8049   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -1.4294    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    3.0538   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    2.3148   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994    3.2570   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3672   -0.8104    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722   -1.5057   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711   -2.4585    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -2.3658    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    1.5923   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -1.4273    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    2.5232   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1464    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587    0.5420    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4914

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
11 0.63
12 0.09
13 -0.15
14 -0.15
15 0.1
16 -0.15
17 -0.15
2 -0.57
3 -0.81
32 0.15
33 0.15
34 0.15
35 0.15
36 0.4
37 0.4
4 -0.9
5 0.27
6 0.27
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000133200000001

> <PUBCHEM_MMFF94_ENERGY>
47.1762

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18409167744830276088
12107183 9 17684359560488155585
12403259 118 18335134306411143509
12507557 5 18411420613774807273
12596602 18 18114175341844820568
12916748 109 17988651808815182192
13167823 11 18333730213019839075
13214271 11 18410572873451299557
13785724 45 17834673795576125594
14123255 352 18341046341794748741
14251764 18 18260824926277440490
14252887 29 13479133458823316552
14341114 176 18335426724906248801
15188451 53 16154000152878134537
15196674 1 18410575063214817581
17844677 252 18410301293557038081
18222031 100 14707207725497349718
19489759 90 17603864516440878481
20281389 69 18342736356181993808
20374829 77 9871754576419918108
20645477 70 17131565950729050990
20871999 31 11599999951392599061
21065199 12 18335143059807544427
212847 35 18130783448050186896
21709351 56 18409444774078096445
23402539 116 18113614586687946831
23402655 69 17988921145860996940
23559900 14 18053665776552205751
2916195 48 18201431523757625912
314173 85 15068621569538984015
351380 180 18260548930808775793
3545911 37 18272374200177998558
4214541 1 18335139765709994689
4325135 7 18201437017295058647
474229 33 18341614866906162911
5104073 3 18336267847238587475
77779 3 18408042892478780723
90127 26 18336276668758657843

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
13.91
2.04
0.75
3.78
0.5
0.01
3.24
-2.83
1.63
0.23
0.09
-0.08
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.424

> <PUBCHEM_SHAPE_VOLUME>
194.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$