60187586
  -OEChem-04262422033D

 72 76  0     1  0  0  0  0  0999 V2000
  -10.2264   -2.2215   -0.3608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.2326   -0.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -0.1415    1.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    0.1016   -2.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    3.1338    2.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -2.1986   -0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    2.6099    1.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868   -1.0686   -1.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    0.0674    0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    1.8987   -0.1434 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5292    0.7613    0.2373 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1694    2.8918   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    1.2066   -1.6866 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8864    2.1744   -2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273   -1.8214   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    0.4718   -2.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -0.4697    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033   -1.0375    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161   -3.1973   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298   -0.9548    1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443   -3.1108    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   -2.3365    2.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9403   -0.1643   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610    2.3862    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    3.6581    1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    1.1378    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -0.0988    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    1.1979    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -1.2812    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953    0.0151    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -1.2209    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -1.0037   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5609   -0.6254   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6224   -1.4994   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7930    0.6044   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9161   -1.1438   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0866    0.9599   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1482    0.0861   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.4409   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752    1.1421    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    3.5402   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    3.5519   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    1.7427   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    1.6298   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    2.9073   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321   -1.9743   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    1.1674   -3.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -0.3188   -3.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -1.0835    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -1.1142    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2229   -1.5311    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843   -0.0237    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269   -3.7080   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720   -3.8178    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692   -0.3334    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189   -0.4597    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -4.1227    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112   -2.6359    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977   -2.2350    2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838   -2.9037    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.1873   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    3.3269    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    3.8945    2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    4.5632    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864    2.1603    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -2.2465    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537   -2.1761    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972    1.0103    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4492   -2.4575    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941    1.3001   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2666    1.9134   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1506    0.3758   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4 23  2  0  0  0  0
  5 24  2  0  0  0  0
  6 32  2  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 61  1  0  0  0  0
  9 30  1  0  0  0  0
  9 32  1  0  0  0  0
  9 68  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 11 17  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 16 23  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  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 22  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 65  1  0  0  0  0
 29 31  2  0  0  0  0
 29 66  1  0  0  0  0
 30 31  1  0  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 69  1  0  0  0  0
 35 37  2  0  0  0  0
 35 70  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60187586

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
10 0.3
11 0.28
13 0.28
15 0.3
16 0.06
17 0.28
2 -0.56
23 0.57
24 0.54
25 0.3
26 0.09
27 0.08
28 -0.15
29 -0.15
3 -0.36
30 0.12
31 -0.15
32 0.54
33 0.09
34 -0.15
35 -0.15
36 0.18
37 -0.15
38 -0.15
4 -0.57
5 -0.57
6 -0.57
61 0.37
65 0.15
66 0.15
67 0.15
68 0.37
69 0.15
7 -0.66
70 0.15
71 0.15
72 0.15
8 -0.73
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
1 9 donor
6 15 18 19 20 21 22 rings
6 2 10 11 12 13 14 rings
6 26 27 28 29 30 31 rings
6 33 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
039663C200000001

> <PUBCHEM_MMFF94_ENERGY>
112.7146

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.825

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 8935002577684466079
10483366 6 17821731628345128093
11720765 8 18411138082015186836
11966995 178 14418131846805658511
1200032 147 15647051598849896969
12098696 120 12035448341533578326
12539747 91 16558741275100049681
12539765 74 18049151469999037528
13617811 41 18343865494267460490
13811026 1 17489868220177748021
14040221 8 18115016408886123437
14068700 675 18341332206365413672
14340393 91 17604422994885257725
14747281 78 14996283587509787136
15183329 4 18260838080923693022
15297060 5 11242257398641108132
15392192 104 9007053582863241025
18335252 114 16949999240326084383
19304671 126 15357988897133817756
20105231 36 18262522607097815739
21458453 9 13614514190820930014
21895439 516 17603871122096215019
249057 3 18408878547444988139
3411729 13 9799693722438743193
3633792 109 17749113275319524674
397830 11 14117524207581877715
3986486 107 16370730305287170710
4066623 53 18408321086032977692
5223283 242 15068624855948439014
59682541 52 17240484698058166050
6438161 24 18131067152046553551
6636798 310 18127964210427872066
6697151 62 17917430973296583217
9689198 14 14779271912425745013

> <PUBCHEM_SHAPE_MULTIPOLES>
739.6
27.85
3.47
2.42
53.76
0.77
0.51
-21.43
15.07
-4.08
-1.26
-4.22
1.29
-1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1574.983

> <PUBCHEM_SHAPE_VOLUME>
406.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$