3020011
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -0.9598    1.3111   -1.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450    1.4578   -0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.4657    0.6111 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0794    1.7928    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    0.4113   -0.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5515    1.4252    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.3414   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    0.7052   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    0.1698    0.4605 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0330   -0.2240    1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -1.3544    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -1.7629    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482    0.3940   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -0.4302   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.8535   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.5548   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -0.6620    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.9497   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    2.2564    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5364    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062    0.9605   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    2.3053    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    1.0415    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168    0.6559    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    0.1533    2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372   -1.3145    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -0.0358    2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -1.7885    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -1.8066   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812   -1.5802    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -2.8212    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339   -0.6518   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819   -1.2602   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -2.1102   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -2.0700   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    0.2476    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -1.0472    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044   -1.4152    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -1.5600   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.7749   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  6  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  1  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3020011

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
50
110
40
96
117
106
113
97
25
118
28
114
53
54
88
80
93
105
52
26
31
82
63
55
85
74
19
116
100
92
102
51
35
39
43
111
17
73
13
99
65
2
32
109
84
6
103
70
62
83
60
115
76
34
16
9
87
38
30
95
47
10
86
20
48
11
46
71
45
37
18
14
36
68
49
23
33
12
90
42
94
1
22
108
119
104
41
101
91
98
66
44
21
77
112
27
72
89
58
107
78
69
15
7
56
79
29
67
64
24
57
81
61
75
4
59
8
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
13 0.45
14 -0.28
15 0.06
16 -0.3
17 0.14
18 -0.3
2 -0.57
3 0.2
34 0.15
35 0.15
39 0.15
40 0.15
5 0.28
7 -0.28
8 0.45
9 0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 9 anion
5 3 4 5 6 7 rings
5 9 11 12 13 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
002E14EB0000006E

>  <PUBCHEM_MMFF94_ENERGY>
53.6946

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17822282462090312586
11132069 177 17917706924623564998
11543360 7 17386298687143250094
11578080 2 15768627794962228825
12032990 46 18130796641941787134
12236239 1 16008466530040372783
12500047 106 18334850572682269701
12892183 10 11383830437653904444
13134695 92 17132110264460750088
13288520 33 18412267224795547182
13296908 3 18335136548468130289
13544653 18 16988565671611651706
13675066 3 16988844964671214024
13705890 14 18272934946565218816
14252887 29 17418097603090800390
14787075 74 16271634689767534506
14993402 34 14996282535126566250
15219456 202 18341046419003809889
15375462 189 15985385581697021210
16945 1 18272380758139327128
17804303 29 18409733988738783243
17834072 14 18273213088773791544
18175812 5 18409728490880094141
18186145 218 18409735066395942112
19026448 4 18341327876821821793
19026448 5 17240204326603103422
19862831 5 15863787305146934306
200 152 17346595275193594159
20645476 183 15068624941378371123
20645477 70 18059855086328355092
20671657 53 18059867155155022480
20871999 31 17895198817885682711
21501925 9 17989207057902726464
22094290 60 18187367631713671213
221490 88 18270406134135261922
231179 274 11963387457824884450
23175994 123 17846784005105189329
23402539 116 17530680992104237428
23557571 272 18261397732685102981
23559900 14 18410006671617148464
2871803 45 18337102479902175407
296302 2 11241964889033641971
3286 77 18342738554630158168
3323516 105 18413110567114410590
474 4 15481236505454879138
4990 188 18335417963209777720
5104073 3 18341613750018948833
633830 44 14851607644076662496
76465 3 18334849533036758298
77492 1 15697722596463253505
8809292 202 18336270127813655427
9709674 26 18193273220573106035
9981440 41 15579818821212878932

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
8.32
1.69
1.31
0.11
0.08
0.19
-2.73
-1.4
-0.14
-0.05
0.3
-0.02
1.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
755.418

>  <PUBCHEM_SHAPE_VOLUME>
205.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
