59949925
  -OEChem-04262418143D

 75 76  0     1  0  0  0  0  0999 V2000
    8.0312    1.3392   -0.0158 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300   -0.1928   -2.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    0.3667    2.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1337    1.8767    0.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    0.2029    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -0.3823    2.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9943    0.2790   -1.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    2.4502    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    1.3841   -1.3170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9083    0.0670   -1.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2283   -1.1880   -0.8295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0893    1.9047    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561    1.2391    1.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0447   -1.7091   -1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    3.4167   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341    3.2640    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    2.4818   -2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -2.8275   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749   -2.2987   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    1.5814    1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -2.3788    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    0.3529    1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -3.3160    0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -0.8700    0.6050 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5103   -2.0038   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -3.1012    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -4.5060    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -0.2873   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    0.2378   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -0.2754    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    0.2758    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220    0.8090    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763    0.8162   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956    0.9913   -2.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    1.2057   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692    0.2251   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -0.9160    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    0.6665    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715   -0.8781   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222   -2.0797   -2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    2.9019   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    4.2009   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    3.9258    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    4.0929    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506    2.6554    2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    3.6961    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523    2.6384   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    2.2216   -3.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    3.4412   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -3.1237   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -3.7176   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073   -2.7066   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1547   -1.9248   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -3.1251   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    2.3351    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    1.9784    2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -2.2587    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -1.3877    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964   -0.8995   -2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    0.7748    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -1.2417    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -2.4942   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -1.6132   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723   -3.8111    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -4.1791    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -5.1379    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869   -5.1280    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.5775   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    1.1103   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -0.5404   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -0.6564    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423    0.9130    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893    2.0486   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396    0.4414   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315    0.6142   -3.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  1  0  0  0  0
  2 59  1  0  0  0  0
  3 13  1  0  0  0  0
  3 60  1  0  0  0  0
  4 12  2  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 22  2  0  0  0  0
  7 31  1  0  0  0  0
  7 33  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  0  0  0  0
 13 20  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 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
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 31 32  2  0  0  0  0
 32 72  1  0  0  0  0
 33 34  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59949925

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
69
83
102
115
35
106
26
122
98
126
120
114
31
91
32
108
121
70
38
116
42
85
28
119
59
93
52
56
41
124
100
99
123
73
54
4
105
103
27
63
104
43
47
76
90
111
101
89
44
109
29
81
21
118
57
19
86
51
39
48
2
6
125
64
107
7
68
25
80
22
117
14
46
60
12
24
112
66
33
53
96
110
74
84
30
71
9
77
15
113
79
5
45
67
17
95
8
55
18
82
10
92
75
36
97
11
49
65
40
23
3
87
13
78
61
50
34
72
37
16
20
58
62
94

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.28
12 0.45
13 0.28
2 -0.68
20 0.06
21 0.14
22 0.66
23 -0.28
24 0.42
25 0.14
26 -0.29
27 0.14
28 -0.28
29 0.14
3 -0.68
30 -0.1
31 0.18
32 -0.11
33 0.2
34 0.18
4 -0.57
5 -0.43
59 0.4
6 -0.57
60 0.4
64 0.15
7 -0.57
71 0.15
72 0.15
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 29 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
3 8 15 16 hydrophobe
5 1 7 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0392C36500000001

> <PUBCHEM_MMFF94_ENERGY>
71.685

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18412829101307649392
10454371 7 18272093824845090116
10554248 39 17603587409952381358
10577160 103 17773869978110527936
10577160 183 17968084323485231130
10674148 151 16774078436628534529
10816530 23 17465922888128353221
10838868 229 9005132719239587900
11434127 23 18131349678710198677
12717326 150 14402969452704801628
12788726 201 18342450456761389978
13726171 33 17774729636930728937
13782708 43 14908179729777337916
13947920 24 18261096474830583565
13947947 140 12319153175461330733
14114206 34 18057294289794079037
14765038 42 17917160390472804537
14931854 50 18200295664016536727
15328829 1 17896576480692184162
15463212 79 18336544923957783650
15950262 2 16372390495136351125
19958102 18 18202289087341045134
20511986 3 17530964713977104704
21033650 10 18272382970438134438
21639891 77 17900550278296729619
22122407 14 16515693285985180276
23569914 152 17484534330800989398
255183 451 17340956064686526623
2838139 119 17676205775799674164
397830 11 12613042734182026630
4409770 3 18336271257184885099
469060 322 18261404364499833787
48014 12 18186802499690004476
504843 32 17967541185282874018
53917941 68 18408887343426935426
563151 74 15719664382119965088
6036956 94 18193552264651685453
6086070 43 17989492914590163074
7226269 152 18339919424128577370

> <PUBCHEM_SHAPE_MULTIPOLES>
669.23
17.64
4.31
2.4
37.71
2.55
0.42
-9.92
11.21
-6.21
-1.32
-0.71
-0.74
-1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1342.001

> <PUBCHEM_SHAPE_VOLUME>
398.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$