60190000
  -OEChem-05062419493D

 66 71  0     1  0  0  0  0  0999 V2000
   -5.0275   -0.1138   -2.4313 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8725   -0.1104    0.3251 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251   -1.9633   -2.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -1.3240    1.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    5.5768    0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376   -2.3707   -0.5988 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1827   -1.2084    0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760    1.3502   -0.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -0.7868   -0.2701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -1.1707   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -2.3210   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.5196    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -1.0304   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243    0.1451   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -3.3136    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898   -1.1233   -0.8893 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1646   -2.7782    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    0.0867   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470   -3.8072    2.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536   -2.5279    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    1.4777   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    2.2187   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.1038   -2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -1.1206    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    2.1506    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    1.7456   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    3.5948    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    3.5264    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    4.2361    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983   -0.6136   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841   -0.2769   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889   -0.7807    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    6.2473    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9604   -0.1069   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7651   -0.6105    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5509   -0.2735    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -3.2900   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108   -2.2188   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -2.5652    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -0.8689    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.0652   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761   -1.8322   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.8876    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065   -1.1163   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -1.9728    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -3.6047    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828   -3.7380    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -4.6697    2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081   -2.5310    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015   -1.6011    2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328   -0.1032   -2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -1.4188   -3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782    1.6221    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    2.1828    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    0.8899   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    2.4792   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516    4.0981    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    4.0397    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -0.6494   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -1.9348   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512   -1.0409    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    7.3030    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    6.2069   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    5.8785    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5723    0.1554   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2266   -0.7400    2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 36  1  0  0  0  0
  3 23  1  0  0  0  0
  3 60  1  0  0  0  0
  4 24  2  0  0  0  0
  5 29  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
  9 30  1  0  0  0  0
  9 59  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  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 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 25 28  2  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  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
 33 64  1  0  0  0  0
 34 36  2  0  0  0  0
 34 65  1  0  0  0  0
 35 36  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60190000

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.19
10 0.16
11 0.27
12 0.22
13 0.22
14 -0.16
15 -0.19
16 0.45
17 0.37
18 -0.33
19 -0.2
2 -0.19
20 -0.2
22 -0.15
23 0.28
24 0.69
25 -0.15
26 0.26
27 -0.15
28 -0.15
29 0.08
3 -0.68
30 0.12
31 0.19
32 -0.15
33 0.28
34 -0.15
35 -0.15
36 0.19
4 -0.57
43 0.1
47 0.1
48 0.1
49 0.1
5 -0.36
50 0.1
53 0.15
57 0.15
58 0.15
59 0.37
6 -0.81
60 0.4
61 0.15
65 0.15
66 0.15
7 -0.51
8 0.05
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 cation
1 8 cation
1 9 donor
4 7 10 12 13 rings
5 8 14 18 21 22 rings
6 21 22 25 27 28 29 rings
6 30 31 32 34 35 36 rings
6 6 10 11 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03966D3000000001

> <PUBCHEM_MMFF94_ENERGY>
107.7239

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.076

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18413100668127065600
10169797 241 18341888576433880724
10411042 1 18268998583558969918
10439779 11 18343579659482375977
10675989 125 18198627833252563120
11136131 41 18194108840483191288
11456790 92 18115314367741250185
11720765 8 18409158909439639625
12788726 201 18191600653092344226
13140716 1 17905887333981822544
13540713 5 17682698229238315326
13560911 43 18412832378462960697
13636023 51 17458352956613396590
13782708 43 17822010900589672035
13835254 42 18122617254963778690
13878862 14 18337657707667669597
14400156 260 18194982767685967720
15081414 286 18271253806139979580
15082195 135 17985534792367053919
15183329 4 18340495487044330267
15419008 47 18186527588167360909
15420108 30 17629464557555879590
15483637 11 18195815072603953481
17980427 26 18051395555781361892
19301679 30 18049998892605501122
21033648 29 17676761059668527661
21304303 94 8358253804858596058
2132832 1 18131075896478584689
21344244 78 18264756693653658090
22122407 14 18270699623264492081
23559900 14 18341337785638609739
24771293 8 17988632026380387802
376196 1 17695348470876191452
3882209 13 18266165158941939784
4058900 60 17832699454585487348
44880568 143 12247408844296550635
58902169 19 17846779616439702741
6086070 43 18337400417093217963
6697151 62 18411411817691892811
70251023 43 18129114329370297598
9896288 288 17617642269032033194

> <PUBCHEM_SHAPE_MULTIPOLES>
688.78
16.64
6.14
1.82
41.01
11.65
0.34
-10.31
-0.14
-12.2
-3.34
-1.44
-1.67
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1508.417

> <PUBCHEM_SHAPE_VOLUME>
378.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$