44237405
  -OEChem-04262400303D

 42 44  0     0  0  0  0  0  0999 V2000
   -2.8901   -2.1944   -0.3586 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -1.4715    1.2486 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846    0.4569    2.0392 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567    0.3543    0.6531 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    2.2075    0.2442 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    1.5875   -1.8368 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.9457   -0.9710 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -0.7315   -1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789   -2.4953    0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -2.9549   -1.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -2.2679    0.8685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696    0.0796    1.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -0.0348   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -0.6166    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404   -0.1699    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    1.4383   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -1.7058    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -0.1203    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -1.6573   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -0.4914   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -0.6649    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675   -2.2020   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    0.4602    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670    1.8134   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887   -0.1322   -2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.1750   -1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    1.2025   -2.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    2.7716    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3604    2.3826    1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    1.0356    2.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    0.6938    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -2.0780   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828   -0.2682    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187   -3.0300   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153   -2.1241    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -0.4162   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -0.8697   -2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    3.2171   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    1.4862   -3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682    3.8270    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487    3.1101    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.6722    3.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
 11 17  1  0  0  0  0
 11 35  1  0  0  0  0
 12 23  1  0  0  0  0
 12 30  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  2  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 29  2  0  0  0  0
 28 40  1  0  0  0  0
 29 30  1  0  0  0  0
 29 41  1  0  0  0  0
 30 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44237405

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 1.45
10 -0.65
11 -0.76
12 -0.62
13 0.42
14 -0.14
15 1.02
16 1.02
17 0.2
18 -0.15
19 -0.15
2 -0.34
20 -0.01
21 -0.15
22 -0.15
23 0.31
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 0.16
31 0.15
32 0.15
33 0.15
34 0.15
35 0.42
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
42 0.15
5 -0.34
6 -0.34
7 -0.34
8 -0.68
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 acceptor
1 11 donor
1 12 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
6 12 23 24 28 29 30 rings
6 14 17 18 19 21 22 rings
6 20 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
02A3025D00000001

> <PUBCHEM_MMFF94_ENERGY>
74.8546

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.726

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18122366587729128231
11370993 144 14346623887710513035
11582403 64 15506554728196323887
11595378 159 17095532789680071267
12173636 292 18131069308162392711
12363563 72 8718244855004942979
12422481 6 18122047716445940714
12596602 18 13984677961545297812
12633257 1 18261111850576171796
128993 33 18264205816720975149
12978246 48 18338241453267785889
13224815 77 18410290336947688516
13544653 18 8502356841828457615
13583140 156 16805313358312672505
14142880 1 18409446973718653399
14251751 93 18409726261934466175
14251764 38 18058719338236213128
14713325 29 18271806860694699947
14787075 74 8862074208902738698
14950920 106 16878234090538033761
15021287 119 17603574215485787674
15119646 57 17203336653673166105
151778 21 18197790894760754855
15183329 4 18259702294841041462
15484559 13 15115967476523503195
17349148 13 18272645719531339266
19930381 70 17263558211428298745
21033650 10 18198930134883465606
21623110 236 18042974366244188053
21756936 100 17917427580256237633
21864079 5 17967248697909327892
23227448 37 18341902878943917105
392239 28 16806186418248924073
460360 51 16806432631401956378
46194498 28 14907026405987579369
469060 322 17822014229146407251
5081480 168 17768824073682998414
5895379 119 18412824711904288240
6287921 2 18262539038444464237

> <PUBCHEM_SHAPE_MULTIPOLES>
550.02
10.87
3.09
2.03
8.5
0.57
0.28
-4.86
-2.71
-2.77
0.34
-1.13
-0.68
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1202.956

> <PUBCHEM_SHAPE_VOLUME>
302.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$