4567
 OpenBabel05082101303D

 47 48  0  0  1  0  0  0  0  0999 V2000
   -2.3558    2.5687   -0.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9210   -2.5061   -0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    2.1942    0.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    1.7711    0.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6153    1.0698    0.2250 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8539    1.1497   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    1.5592    0.3831 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2843    0.7018   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    2.9697    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    0.0139    1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054    0.4687    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -0.3911   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132    0.2160    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   -0.2515   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -0.0524    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -1.7169   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -0.7896    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -1.2569   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920   -1.5260   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -1.0634    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -2.7279   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734   -2.4010    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    1.0669    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    0.6455   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.2526   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    1.8669   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    2.9196   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    2.0210    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772    1.5511   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    0.3395   -2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    3.7462   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    3.4195    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    2.7275    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    0.4489    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -0.7576    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -0.5289    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    3.3742   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013    0.7820    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.0481   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    0.9757    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -1.9822   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780   -0.9895    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879   -1.8248   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -0.8092    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -3.7696   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -3.1881    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4767   -2.5548    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 37  1  0  0  0  0
  2 19  1  0  0  0  0
  2 47  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  6  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  1  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  2  0  0  0  0
 14 39  1  0  0  0  0
 15 20  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4567

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.68
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 -0.15
22 -0.15
27 0.36
3 -0.9
37 0.4
38 0.15
39 0.15
4 0.27
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.45
5 0.27
7 0.42
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 cation
1 3 donor
6 11 13 14 17 18 19 rings
6 12 15 16 20 21 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000011D700000010

>  <PUBCHEM_MMFF94_ENERGY>
52.707

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18196102041001468230
10062212 137 18263085413818597864
10670039 82 11169908364516976126
10730089 43 12247683751054552274
11405975 8 18343305842717378761
11595378 159 15267074622349123058
11720765 8 12035719870500246130
11796584 16 18193271889164827720
12107183 9 18200611194026937889
12422481 6 17987813903693047183
12596602 18 17346602984412302522
12633257 1 17989214758689404773
13383661 66 17103989357665970619
13533116 47 18336266833288623251
13583140 156 17773858845048815912
13675066 3 15698013902773390661
13828863 39 15337400576337329274
13955234 65 18126284387576287120
14178342 30 17630339544724450448
1420 369 18412266112267174678
14251740 57 18131358475346721326
14251751 18 18412539894783190194
14251764 75 12821573944426664594
14341114 328 13901609815359461580
14347332 77 18409448090241332281
14528608 73 8070023346332242019
146900 427 17346028000372078528
14848178 5 18335413543678127574
14848178 96 8935000369385493134
14950920 106 14548743850264658510
15163728 17 12540691479764998049
15250474 111 18058727047749852167
15342168 16 9223235130799197041
15537594 2 18341068353364776526
17349148 13 18187091607150815962
17492 89 18340771434081587638
17857418 61 18411982472758731135
1813 80 18335144215037949757
1979834 28 17274833427918890279
20626108 58 18187642458497855884
20645477 70 18334298707918236808
21315759 227 18113621174741212602
21315764 119 17530954770885078671
235170 7 16515409568381711678
23559900 14 17896611767716517908
23596394 208 16370722621384819650
2838139 119 7853577885472036615
3286 77 18335419071401407484
339767 52 18271231738423673143
34797466 226 15792302630108763887
3680242 22 18341341019548744275
4259306 186 18334015021038357623
44062 13 18189335654311226693
463206 1 18409733988338526059
5104073 3 17988371467978935201
76465 3 18410011030966599940
7808743 9 9510877281267807678
7970288 3 18338234998454120827
88748 71 18335709277951555070

>  <PUBCHEM_SHAPE_MULTIPOLES>
436.03
13.39
3.08
1.35
5.98
0.28
0.08
-10.94
-1.07
-1.51
0.02
-0.42
-0.17
-0.92

>  <PUBCHEM_SHAPE_SELFOVERLAP>
907.304

>  <PUBCHEM_SHAPE_VOLUME>
248.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
