60193797
  -OEChem-04192418093D

 67 72  0     1  0  0  0  0  0999 V2000
   -1.5462    4.2887    0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    0.8657    1.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912    1.9564   -1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9852    1.1301   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -5.8960    0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    0.7969    0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    2.1209   -0.4898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -1.5218   -0.2244 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    0.8358   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    1.2103    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    0.6177   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    1.9874   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -0.4310   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    0.9782   -0.5788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1990   -0.2841   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    3.4203    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -1.7895   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015    3.3209    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    4.3608    2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    2.8783    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    0.6508    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -2.4573   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    1.0101   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005    0.1904   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -2.5408    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -1.8146   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772   -0.6840    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    1.3794   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -3.8342    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -3.9181    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -4.5537    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    0.1454    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046    2.0694   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -6.4888    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    2.2720    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    0.6135    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -0.3625   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    1.3928   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    1.7790   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713    2.9248   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824    1.0598    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877    3.3673    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6662    4.8808    2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    4.9234    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    2.4484    2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393    2.4014    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    0.0473   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115    1.2912   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -0.4422   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -2.0722   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713   -2.2609   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372   -0.9085    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -2.5120    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -1.2446   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407   -1.4197    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447    2.1110   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    1.0004   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -4.2789    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -4.4906    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    0.6277    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510   -0.5102    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    2.8132   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930    2.5973    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670    1.9651   -2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -7.5580    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -6.4022   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -6.0949    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  2  0  0  0  0
  3 23  1  0  0  0  0
  3 64  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 31  1  0  0  0  0
  5 34  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  2  0  0  0  0
 17 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 22 29  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 49  1  0  0  0  0
 25 30  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 32  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 33  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193797

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
11
21
22
12
19
2
29
13
18
8
14
17
26
31
28
24
10
30
16
3
9
15
7
33
20
4
32
5
23
6
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 0.22
11 0.22
12 0.3
13 -0.16
14 0.48
15 -0.33
16 -0.1
18 0.63
19 -0.2
2 -0.57
20 -0.2
21 0.57
22 -0.15
23 0.28
24 0.06
25 -0.15
26 0.26
29 -0.15
3 -0.68
30 -0.15
31 0.08
32 0.28
33 0.28
34 0.28
4 -0.56
42 0.1
43 0.1
44 0.1
45 0.1
46 0.1
5 -0.36
50 0.15
58 0.15
59 0.15
6 -0.51
64 0.4
7 -0.66
8 0.05
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 8 cation
4 6 9 10 11 rings
5 8 13 15 17 22 rings
6 17 22 25 29 30 31 rings
6 4 24 27 28 32 33 rings
6 7 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03967C0500000001

> <PUBCHEM_MMFF94_ENERGY>
93.3538

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.084

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17687466084548788974
1100329 8 18049728718003535947
11135609 149 16899595707575717455
11135609 187 18263913355218629821
12107183 9 17761795244214659819
12788726 201 18339636849370875890
13140716 1 17979079606338715963
133893 2 17759505682910214333
13540713 5 17625524706762276061
138480 1 17184463218723122942
140371 6 18268439103490679156
14251757 5 18337109094040560646
14363568 33 16894848020814161442
14790565 3 18266744567394141890
15021287 119 17385442099483336724
15042514 8 18047189932163847047
15230672 131 18264775355888205270
15324884 4 16884148175180357981
15361156 5 18058731459060943308
15439362 3 17759231904161951077
15927050 60 18126005958047419375
16090146 7 18408327679018137045
19319366 153 18054794979114819233
21120745 212 17906194080187634180
23559900 14 18340477967994140180
283562 15 18413103962119146333
4144715 1 18342180016579094256
4409770 3 18189327030433816135
4616759 239 18199173153229748864
469060 322 18337405880971983625
563151 97 18266449907032194845
57527295 17 17274533227037541444
6058803 2 17624398794001939749
6691757 9 18338223900447837296
6697151 62 17549246486384752615
70251023 43 17252304709427966378
79837 15 18410296899768863610
9981440 41 18335138631490319873

> <PUBCHEM_SHAPE_MULTIPOLES>
655.41
11.33
7.68
1.44
22.71
11.84
-0.19
-9.66
-0.39
-10.29
-3.41
-1.27
-1.5
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1426.252

> <PUBCHEM_SHAPE_VOLUME>
357.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$