60193978
  -OEChem-05082418063D

 71 75  0     1  0  0  0  0  0999 V2000
   -1.0828    3.9023   -0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    1.2105   -2.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0095   -2.1416   -1.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -5.0271    1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    2.2867   -0.6894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -0.5826   -0.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -0.3508   -0.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -0.0155   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    1.4094   -1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.5037   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -0.9481   -1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    0.0488    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    1.8304   -0.6440 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9470    0.3581   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    5.6176    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -0.6038   -1.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711    0.3376    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -1.7893   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    5.6649    2.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    6.3779    2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    4.3466    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    3.5011   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -1.6614    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    2.1844   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -3.0510    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959    0.1960    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610   -1.3737   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -2.7276    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -4.1261    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -3.9657    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -1.2644    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -2.1808    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1863   -2.1608    2.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -4.7985    1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    1.3316   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    1.8987   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -0.9203   -2.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -1.9883   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224   -0.9139    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    0.7988    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    2.3397    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    6.2111    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    0.3808   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -1.3332   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.2802    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    1.3551   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    4.7769    3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    6.2669    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    7.4599    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    5.9672    2.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866    3.7723    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    4.5838   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    2.1689   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    3.1753   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.2051    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.0540   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473    1.2545    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095   -0.3200    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064   -2.5502    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -5.0931    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5787   -0.2274    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630   -1.5523    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    1.4489   -3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1722   -3.2142    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872   -1.8925    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175   -2.4884    2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0507   -2.8318    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5417   -1.1532    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -4.5177    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018   -4.0761    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471   -5.7481    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 24  1  0  0  0  0
  2 63  1  0  0  0  0
  3 27  2  0  0  0  0
  4 30  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  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
 18 23  2  0  0  0  0
 18 25  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  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 28  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 29  2  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193978

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
36
21
7
24
13
4
20
23
27
32
28
19
6
31
17
22
30
26
37
8
25
3
34
11
33
10
5
15
29
12
9
18
35
2
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 -0.18
13 0.48
14 -0.33
15 -0.19
16 0.3
17 0.3
19 -0.2
2 -0.68
20 -0.2
21 0.16
22 0.57
23 -0.15
24 0.28
25 -0.15
26 0.26
27 0.57
28 -0.15
29 -0.15
3 -0.57
30 0.08
31 0.06
34 0.28
4 -0.36
42 0.1
47 0.1
48 0.1
49 0.1
5 -0.66
50 0.1
55 0.15
59 0.15
6 -0.66
60 0.15
63 0.4
7 0.05
8 0.18
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 33 hydrophobe
1 4 acceptor
1 7 cation
5 7 10 14 18 23 rings
6 18 23 25 28 29 30 rings
6 5 8 9 10 13 14 rings
6 6 8 11 12 16 17 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>
03967CBA00000001

> <PUBCHEM_MMFF94_ENERGY>
91.3103

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.997

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17618771471393374497
10165383 225 17681568243794253468
10258939 38 16588574396783885596
10794284 68 17764350208324902260
10985338 8 16879902187206164045
1100329 8 18121775290822787278
11115154 58 17549493546278612293
11399510 152 18046088188291710403
11578080 2 17339235024024468026
12107183 9 18120381956751664995
12293681 160 18194705858739683788
13008946 335 17621040193484207873
13140716 1 17977655743022543790
13540713 5 17828217502162903630
13583140 156 18410004477700945367
13911987 19 18042423476806451430
13955234 65 18266461099805956787
14400156 188 18336558216819099259
14705955 166 16828343574444536291
14910700 183 18122609807337032672
15878777 1 15475306959246995565
16096371 109 18124306366938022945
17980427 26 17982999344085855597
19319366 153 18191032411301079254
21033648 29 14333408961354127207
21120745 212 18195532485050215700
23845131 108 17545877595867774171
2747138 104 18264758867113455346
283562 15 18410864231380386468
3178227 256 18190750914633097482
376196 1 17052461857104400845
4408954 87 16827588691225816803
4616759 239 17476609020796855306
6697151 62 18340186528729862735
7288768 16 17261869365910734645
79837 15 17042030841883590249
86090 222 17386015013555585907
9658208 31 17401222555798698909
9896288 288 17764019164762461146
9981440 41 16405346539013085416

> <PUBCHEM_SHAPE_MULTIPOLES>
661.28
10.17
9.2
2.01
22.83
10.08
0.28
-13.8
-4.3
-11.83
-8.35
0.42
1.33
-1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1412.528

> <PUBCHEM_SHAPE_VOLUME>
366.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$