53338773
 OpenBabel05082101323D

 41 41  0  0  0  0  0  0  0  0999 V2000
   -4.2987   -0.8466   -1.0880 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    1.3943   -0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    3.0794   -1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -2.1219    0.8094 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    0.9794    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -0.5276    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    1.6660    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -1.1756   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -2.6754   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    1.5020    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -3.3172   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    2.1136   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520    1.5241   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.8365   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    0.0435   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -0.7989    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -0.4124    1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328   -2.2632   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    1.4093    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362    1.1692    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -0.7498    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -0.9711    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    2.7380    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    1.3405   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865   -1.0047   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -0.7400   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -2.8468    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -3.1634    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    0.4384    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    1.9577    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211   -4.3902   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -2.8761   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859   -3.1887   -2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    1.9400   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    2.0214    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    1.3189   -1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    2.9171   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -0.9701    2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253   -0.6495    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    0.6509    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3737   -3.2183   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53338773

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.06
12 0.66
13 0.18
14 0.28
15 -0.14
16 0.05
17 0.18
18 0.23
2 -0.43
3 -0.57
4 -0.57
41 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 3 acceptor
1 4 acceptor
3 5 7 10 hydrophobe
3 6 8 9 hydrophobe
5 1 4 15 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
032DE2950000006A

>  <PUBCHEM_MMFF94_ENERGY>
11.4232

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.461

>  <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 17485951656938676273
10968037 57 18342743992101030875
11595378 159 14476962276663247506
117890 22 18341054029917895510
12363563 72 18260550030399459832
12596599 1 18269558247619719706
12596602 18 16271635810569109282
13255334 9 18411136901109332430
13533116 47 18131067147703847249
13583140 156 17203597207595009584
13911882 115 18272647918944971570
14251705 54 18410576193112950358
14429115 67 18202568414543931103
14681488 357 18059022692003202510
15352361 1 18335413590906703200
15422964 175 18411130325604385060
15635459 17 18410008815164408474
15848702 151 18411698807406799955
20403669 9 18334569144375316123
20645477 70 18116990189979468729
20693207 138 18193557770920415884
21315764 371 16915648392588496018
23559900 14 18045207486971367729
7987 15 17970370288793403139
9709674 26 18408880707380592480

>  <PUBCHEM_SHAPE_MULTIPOLES>
357.56
9.83
3.73
1.38
1.63
1.19
-0.21
6.37
0.45
2.44
1.58
-0.07
0.38
1.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
686.028

>  <PUBCHEM_SHAPE_VOLUME>
220.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
