146152886
  -OEChem-06142410153D

 45 46  0     0  0  0  0  0  0999 V2000
   -3.6296   -1.2193   -3.8004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302    1.3709    0.9082 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -1.0261    1.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540    0.9547    2.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5669    1.7738    0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8373   -0.6584    1.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713   -1.6008    0.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -2.4939    0.1773 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -0.4517    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -0.5660    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    0.4584   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -1.5036    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    1.9237   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061   -1.6335    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -2.7749    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.8175   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    0.0927   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -0.7970    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.8037   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990    2.7358    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -1.9483   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -0.0380   -1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -1.0585   -2.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    3.9480    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    3.5261   -2.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    0.4255    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006   -0.9278    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    0.3376   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7270    0.1769   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -1.1506   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419   -2.5057    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    2.0459    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    2.2338    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -2.9356   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -3.7999    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -2.7502    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -0.6966    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    2.4092    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    2.9694   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -2.7447   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530    0.6560   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620    4.2860    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    3.7277    2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    4.7740    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365    4.1668   -3.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 37  1  0  0  0  0
 19 25  3  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152886

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.09
11 0.09
12 0.06
13 0.2
14 0.57
15 0.44
16 -0.14
17 -0.01
18 -0.15
19 -0.2
2 1.2
20 0.11
21 -0.15
22 -0.15
23 0.18
25 -0.18
3 -0.57
34 0.37
37 0.15
4 -0.65
40 0.15
41 0.15
45 0.18
5 -0.65
6 -0.21
7 -0.21
8 -0.73
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
6 16 17 18 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
08B61DB600000003

> <PUBCHEM_MMFF94_ENERGY>
27.1248

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.464

> <PUBCHEM_SHAPE_FINGERPRINT>
10615611 76 18335986376382861120
10871710 139 18200581494348716553
12107183 9 18262511486794321642
12616971 3 18334011683970172442
13103583 49 11242247403371852614
13177829 73 18342170017182774154
13583140 156 16226036756693955283
13627167 48 18113907061318970740
13994607 96 18413107243632637195
14187579 7 18129379474364669808
14556957 393 18271789255802784357
14840074 17 17895203185525083772
14848178 5 11455895728552749190
14848178 96 17969492874836349598
15021287 119 18187925015932666346
15163728 17 18270415969953443534
15183329 4 16630523977797563274
15510800 12 13686305694744859620
15575132 122 18056754339775844025
1768 23 18269294424869139056
21033648 144 17749668601637787774
21033648 29 15936400152857725654
21033650 10 17417828269828568522
21458453 9 15431189995590643952
21623110 236 18113897216509843453
21756936 100 18341045233967844259
22122407 14 17532355500973982221
22393880 68 16558168480480483990
22849339 104 16559030519445413847
23198884 109 16415473805988188179
23559900 14 15768906040097808475
245318 6 18042426710331912180
249057 25 18337659902069175942
3388396 114 17697017494703778205
3552219 110 18261956375382925495
3610482 184 18341905129048098076
393628 179 17409357817449877992
497634 4 18187924036343233519
5104073 3 17458621285428034882
57724786 102 18259708917390285974
633830 44 18335140890976095818
6700243 42 17414736541825931262
7808743 9 18129374917751976259
90127 26 16733252522054795718

> <PUBCHEM_SHAPE_MULTIPOLES>
487.66
15.19
4.13
2.6
18.19
3.9
-2.49
9.85
-2.41
-0.36
0.03
-1.93
0.2
-6.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.315

> <PUBCHEM_SHAPE_VOLUME>
288.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
