60193818
  -OEChem-04192413333D

 71 75  0     1  0  0  0  0  0999 V2000
    3.1411    3.0946    0.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    4.6878   -1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -4.9016    1.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4283    1.4914    0.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    1.6650   -0.2254 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -3.1666    0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039    2.8365   -0.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -0.3137   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    0.3538   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.7656   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -1.4104   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -0.9648    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    2.7260   -0.4091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6555    2.1111   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -2.6251   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -2.2175    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    0.6828    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770    0.9414    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    1.9978    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    1.9929    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.4235   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    1.1255    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989    1.0602   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2929    1.2444    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231    1.8016   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -0.3689    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -4.4706    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    2.2972    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -5.3881   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524   -0.0800    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065    1.2347    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -6.7658   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -7.7200   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310    2.8594    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -0.3375   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    0.5782   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -0.9929   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -1.7723   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.2536    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -0.2391    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    3.4649    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -2.3594   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -3.3661   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -2.6771    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -1.9741    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -0.0570    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    3.8459   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    2.8470   -2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    3.5939   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    1.9988    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    0.2592    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917    0.0578   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    1.5768   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    0.2531    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172    1.8846    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285    2.8798   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049    1.6336   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735   -1.4045    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110    3.3411    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -5.4705   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -4.9621   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491   -0.8982    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    5.1164   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -7.2071    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -6.6880    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -7.3358   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -8.6979   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -7.8612   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3662    3.4200    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6586    3.3268   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9118    2.8784    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 21  1  0  0  0  0
  2 63  1  0  0  0  0
  3 27  2  0  0  0  0
  4 31  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 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 47  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 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  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 21  1  0  0  0  0
 13 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 46  1  0  0  0  0
 20 28  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 30  2  0  0  0  0
 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  2  0  0  0  0
 28 59  1  0  0  0  0
 29 32  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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>
60193818

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.18
13 0.48
14 -0.33
15 0.3
16 0.3
18 0.06
19 0.57
2 -0.68
20 -0.15
21 0.28
26 -0.15
27 0.57
28 -0.15
29 0.06
3 -0.57
30 -0.15
31 0.08
34 0.28
4 -0.36
47 0.27
5 -0.66
58 0.15
59 0.15
6 -0.66
62 0.15
63 0.4
7 0.03
8 0.18
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 33 hydrophobe
1 4 acceptor
1 7 cation
1 7 donor
5 18 22 23 24 25 rings
5 7 10 14 17 20 rings
6 17 20 26 28 30 31 rings
6 5 8 9 10 13 14 rings
6 6 8 11 12 15 16 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>
03967C1A00000001

> <PUBCHEM_MMFF94_ENERGY>
86.2941

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.147

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18196069252936118602
102385 1 17688869739890372396
10906281 52 18042425589567266433
10940486 97 18045508766358571092
1100329 8 18048312541998250495
11135926 11 18336539422606168533
11719270 70 18409168792502135577
12788726 201 17471299925052061614
13540713 4 17681552533574264261
13692114 37 18338516469156619243
13757389 114 18264781020279740204
13835254 42 17475791434647388978
14725015 67 18196095439810684062
14790565 3 18336271223046841708
14863182 85 18262250927458704332
14866123 147 18267295607562104706
15420108 30 18410564098300877019
15629462 23 17840012276125518215
15815584 197 18266765526739789215
15927050 60 18410575119883582810
15968369 26 18115888346859801455
16728300 4 17533191130027168712
18365409 1 18268427026517695415
18681886 176 18262234555254862249
20028762 73 18342174522376432303
20642791 13 17688860257282551792
21033648 29 17988633134113465160
21703447 108 17829888737897640627
22223350 30 17840023275451587792
22956985 138 17829327986936281130
23558518 356 17830733523478684512
23559900 14 17617372884181674179
3383291 50 18340202982918937242
3411729 13 18339644417235321601
3418910 222 17185600110227612970
38695281 34 18411136943879670491
4461854 278 18267040516886251923
5104073 3 18194416507204370161
5265222 85 18339088206560880508
5385378 56 18268154167287636793
59755656 215 18336830784471396605
6669772 16 18271528611544026982
6673363 416 17117489771565781222
6691757 9 18122871397084654768
70251023 43 17760380894197442683
79837 15 18267585886878789955
9658208 31 18271240638323871928

> <PUBCHEM_SHAPE_MULTIPOLES>
661.28
11.05
9.38
1.31
1.28
26.73
-0.12
-15.66
4.61
3.95
-2.61
-0.82
-0.02
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1419.111

> <PUBCHEM_SHAPE_VOLUME>
364.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$