68777
  -OEChem-04262411163D

 47 50  0     0  0  0  0  0  0999 V2000
   -0.0955    4.4504   -2.4991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -2.4452   -0.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -1.2387    2.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469   -0.0560    0.8039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    0.5332    2.3664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -4.0084   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -3.2957   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -3.9441   -1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -3.1839   -1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -1.6491   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -0.9066    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    0.9997    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    1.4921    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -0.2811    2.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    0.8677    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.7657    2.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    1.5735   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    2.5707   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.5897    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    2.6310   -1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    3.1378   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221    0.3052   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.6181    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    0.0449   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257    0.3580    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762    0.0713   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -4.9442   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -3.7649    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -2.2187   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -3.2945   -2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -4.8498   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -3.8562   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -2.4910   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -0.9768   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -2.3023   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   -0.3146   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114   -1.6486    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    1.7811    2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    0.6193    3.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631    1.2517   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    2.9754   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    3.0555   -2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244    0.2428   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    0.8476    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -0.1867   -2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    0.3801    1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -0.1330   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68777

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
25
45
8
42
5
32
3
22
18
39
41
37
6
21
9
20
27
11
36
19
29
10
44
38
35
30
26
40
14
43
7
24
4
33
16
12
13
15
34
23
28
2
31
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
10 0.28
11 0.3
12 0.12
13 0.09
14 0.57
15 0.28
16 0.31
17 -0.15
18 -0.15
19 0.09
2 -0.56
20 -0.15
21 0.18
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.1
28 0.1
29 0.1
3 -0.57
30 0.1
31 0.1
4 -0.48
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.7
6 -0.19
7 -0.2
8 -0.2
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 acceptor
6 12 13 17 18 20 21 rings
6 19 22 23 24 25 26 rings
7 4 5 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
00010CA900000001

> <PUBCHEM_MMFF94_ENERGY>
97.9466

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.459

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 16114499024671249654
13383661 66 17415539154912190654
14251757 17 17185302150183881109
17921350 177 15955187683681649983
17980427 26 16841305863512665497
19765921 60 15447512933332002669
20600515 1 17984976257175509766
20775530 9 17264112356519908998
21285901 2 18262799537033120013
23419403 2 17402085226240274473
238 59 17909814449696844894
3027735 51 18200576047744948167
340366 18 17975958080380389079
35225 105 17771875420625022150
469060 322 18337391659517452374
513532 50 15884287373304423012

> <PUBCHEM_SHAPE_MULTIPOLES>
515.24
5.46
5.16
2.72
4.9
2.77
-1.39
-1.77
0.49
-0.01
4.56
-1.09
-0.29
2.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1101.235

> <PUBCHEM_SHAPE_VOLUME>
285.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$