49786520
  -OEChem-04272401243D

 30 32  0     0  0  0  0  0  0999 V2000
   -3.0798   -2.3077   -1.7857 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -3.1883    0.2674 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219   -1.7494    0.1838 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    1.9174    0.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    2.8702   -0.7487 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    0.5506   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    1.8153    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    0.6215    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834   -0.6658    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.9817    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    1.6928   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177    2.9008   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -0.0773   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    1.1159    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -0.7949    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -1.8904   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -1.0022   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    0.1909    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118   -0.8681    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -2.1130    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -0.2331    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    2.8486    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    1.7138   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    3.8593   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -0.1817   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463    1.9364    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    0.0261    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -2.1180   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911    0.2949    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311   -2.4960    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 20  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49786520

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.1
11 0.16
12 0.16
13 -0.15
14 -0.15
15 -0.15
16 -0.11
17 0.18
18 -0.15
19 0.19
2 -0.08
20 -0.11
21 0.15
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
4 -0.6
5 -0.62
6 0.05
7 0.1
8 -0.15
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 cation
1 4 donor
1 5 acceptor
5 2 9 15 16 20 rings
6 10 13 14 17 18 19 rings
6 5 6 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
02F7AE9800000002

> <PUBCHEM_MMFF94_ENERGY>
62.6899

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18127698334017850135
10622 236 18057865017838925767
11578080 2 18129358489091593617
12107183 9 18195821669704836705
12363563 72 18188217485635322858
12403259 327 16558457600350710795
12410352 35 18271805752492358759
12553582 1 18337673010324908382
13009979 54 18202292368178834584
13533116 47 18339082713418274827
13544653 18 18187930526022226726
13583140 156 17703205391568049880
13899415 180 17894901911255384636
14576447 43 18408891745863190292
14767858 380 18115327617847330998
14863182 85 18262802986213832788
15099037 8 18412545405337325537
15352361 1 18336827489909155530
15375462 189 18200317739763750881
15415430 10 18337105671014922954
15537594 2 18337969882580117878
17492 89 18409732884953807067
17818456 19 17986404303906081121
1813 80 18187375276834404390
19141452 34 18051133596835922232
20261772 1 18201154365165317486
20281475 54 18411984676035022433
20291156 8 18338234860550196618
20645477 70 18114176496863890409
21421861 104 18269574817466364413
21634736 98 18410576206045338094
21673915 165 18342171129553170018
221490 88 18260556648891263664
2255824 54 18264214788691937436
23402539 116 18116147775784985178
235170 7 15430330087477619586
23559900 14 18408598180052771345
339767 52 18339066095419796634
3421961 26 18409448098419907792
4283 87 18409159987581932098
46194498 28 17313384590421147381
5104073 3 18272379697931310713
56633871 153 18125728881222942187
7064713 232 17703229507782581739
7097593 13 18343021098958539837
7970288 3 18262516983709200410
9709674 26 18187933914582670609

> <PUBCHEM_SHAPE_MULTIPOLES>
400.07
10.29
3.54
1.06
2.13
0.2
0.17
-7.72
-1.93
-2.45
0.8
0.9
-0.26
-1.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.815

> <PUBCHEM_SHAPE_VOLUME>
225.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$