60157299
  -OEChem-04232418143D

 74 78  0     1  0  0  0  0  0999 V2000
    2.5713    2.2841    0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    0.3167    1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -2.0428   -0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    0.1411    2.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -0.2438   -1.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -2.8621   -0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -1.0048   -0.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045   -0.1609   -0.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    1.1308    0.6964 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3258    1.1891   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    1.5753   -0.9234 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1689    2.4968    0.4865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0652    1.3142    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    0.1390   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    0.3662   -0.0368 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8197    0.5319   -2.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592    2.3884   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    0.3609   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    0.6537   -2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    1.8415   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -1.0225   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    0.4721    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    0.3111    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    3.4706    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -2.2278   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -0.0568   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -2.7559   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5499   -0.5123   -1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2073    0.0122    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6749    0.5151   -1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3276    1.0493    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3535    0.7126   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.2964    3.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -3.1732    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -3.5606    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426   -3.3525    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.5175   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.2573   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    2.9929   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    1.2528    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    2.3316    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    0.7839   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535    1.0685   -3.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -0.5162   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793    2.7984    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    3.1936   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.3112   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    0.7944   -3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733   -0.2578   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793    1.5021   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    2.6079   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518   -0.4119    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    1.3004    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    3.0821    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    3.7012    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    4.4099    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -2.0406   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -3.0089   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9537   -1.5037   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0411   -0.5886   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.3095    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6038   -0.9640    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4129    0.1956   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2651    1.4746   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8992    2.0380    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8212    1.1070    1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8905   -0.2028    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0973    1.5140   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -0.6118    2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -1.1744    3.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    0.4358    3.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -3.1944    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -3.9416    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -3.4939   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  2 33  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  6 36  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 37  1  0  0  0  0
 11 18  1  0  0  0  0
 11 38  1  0  0  0  0
 12 24  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  2  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 27 34  2  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 31  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 35  1  0  0  0  0
 34 72  1  0  0  0  0
 35 36  2  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60157299

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
28
54
30
50
64
87
14
19
51
36
59
26
16
52
39
24
15
43
66
84
49
70
17
41
38
11
79
53
74
22
27
10
31
3
34
75
80
48
35
47
83
68
57
60
20
85
63
42
23
61
78
72
13
76
2
33
73
25
40
18
56
81
71
67
32
9
82
58
5
45
29
21
8
4
65
46
12
44
7
86
6
77
37
69
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
11 0.42
12 0.28
14 -0.03
15 0.06
18 -0.29
2 -0.43
21 0.57
22 0.66
23 0.06
25 0.48
26 0.57
27 -0.04
28 0.3
29 0.3
3 -0.57
33 0.28
34 -0.15
35 -0.15
36 -0.01
4 -0.57
47 0.15
5 -0.57
6 -0.28
7 -0.47
72 0.15
73 0.15
74 0.15
8 -0.66
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 10 16 17 19 20 rings
5 6 27 34 35 36 rings
6 1 9 11 12 14 18 rings
6 7 9 13 14 15 21 rings
6 8 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0395ED7300000001

> <PUBCHEM_MMFF94_ENERGY>
84.1028

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18334580174041288853
10483366 6 18342184371121602740
10675989 125 18340208596024526532
10693767 8 17846783983683250542
11578080 2 16515978037710922154
11607047 403 14562528475456288290
12539765 74 16443355290474916686
12597179 24 17749401398584298338
13540713 5 18126576612882116945
13617811 41 18412541020360761368
15183329 4 17846501427007783317
1577012 14 18130790032841836237
15840311 113 12540699249450410286
15927050 60 18337955713383476695
19319366 153 18408039602751000038
20554085 129 18271515503451363608
20771845 171 18187363225335785782
21792965 106 18266451019682185089
21927370 108 17902222318166692858
23559900 14 17774440615427531033
25019877 29 13262670500583164472
25147074 1 18129109931049252369
27425 322 16371297756714490286
3004659 81 17203890769448129301
3411729 13 17530963596778919286
4073 2 18187372064742679291
4093350 32 18040151794861366307
4098825 35 18187928310030553805
4340502 62 16588023536925622344
46194498 28 17749944458222204047
504579 68 17917138486677632893
5104073 3 17774999099569863979
513532 50 17132105870803852458
5265222 85 17683542984579826788
57527306 92 16732979886105307772
59521660 218 18187086122567457654
59755656 215 18335704952935449157
6086070 43 17988926721251072531
6669772 16 17748547039009890371
70251023 43 18121507856337234494

> <PUBCHEM_SHAPE_MULTIPOLES>
695.69
17.21
3.52
2.18
35.16
2.46
1
-6.29
-8.91
-6.33
0.89
-1.62
-0.28
-1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1488.926

> <PUBCHEM_SHAPE_VOLUME>
383

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$