66558287
  -OEChem-06282408403D

 43 46  0     1  0  0  0  0  0999 V2000
   -1.9310   -0.5557    1.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    1.3151    0.2661 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304    3.3678   -0.3148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    0.1669   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    0.2029    0.7963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2118   -1.2710   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    0.7934    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -0.3851    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    0.0277    0.7453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4743   -1.3399   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693    0.7211   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692   -0.7083   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.8634    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    1.2502   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -0.1004   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    2.5900    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -2.2234    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    2.5341   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -0.6679   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   -2.8112    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -2.0429   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    0.7633   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876    1.2367    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438   -1.9215    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -1.6895   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    1.8419    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028    0.2818    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -1.4795    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.0853   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    0.0910    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985   -0.8229   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -2.3848   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2211    1.1199    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2451    1.3573   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5384   -0.7142   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9348   -1.3120    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -0.4551    2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    2.9219    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -2.8220    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    2.9220   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146   -0.0808   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -3.8787    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -2.5296   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 37  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66558287

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
13 -0.14
14 -0.2
15 0.05
16 0.04
17 -0.15
18 0.08
19 -0.15
2 0.05
20 -0.15
21 -0.15
3 -0.57
37 0.4
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
5 0.28
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
3 2 3 16 cation
5 2 3 14 16 18 rings
5 2 9 13 14 15 rings
6 13 15 17 19 20 21 rings
6 4 6 7 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03F7994F00000001

> <PUBCHEM_MMFF94_ENERGY>
53.8119

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.871

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17822012003788962175
10693767 8 18201167589923387334
10759866 29 18199747131941507623
11265709 11 18264488378419513226
11471102 20 18335425677203279840
116883 192 18123756357283168380
11796584 16 17489587853202412303
12107183 9 18126290727617461105
12236239 1 17917713482837938395
12553582 1 18265067846701383402
12730499 353 18190186873990059273
13009979 54 17845665754334491674
13134695 92 18335425642927879228
13167823 11 18342736334569935727
13533116 47 18341047527838491479
14576447 43 18341894078334582982
15842332 3 17916608499638222641
15848700 24 18410012092340233424
17349148 13 17418093200638565271
17492 89 18340204202193809407
17818456 19 17844819079253492545
17844677 252 18410017641722796941
1813 80 18200321992039772190
18186145 218 17676199187382612707
18222031 100 18271528589942660758
18335252 114 18265322916794333749
18681886 176 18060132167722781434
19784866 240 17917997139826976839
200 152 18201719548554123059
20369508 70 18335135380279308242
20612939 158 18408325501237420741
20626108 58 18130776854637473483
20645477 70 18335138730095297275
20832881 197 18042403526208821835
21033648 29 17022894654125280829
21304303 282 16834569460558946332
21478907 32 17904763280673611722
21641784 216 17751665168846176684
221357 26 18261387802794846981
221490 88 18336553831683402283
22289505 5 18188485779014686228
2255824 54 18410855494783487686
23557571 272 14404915652193210507
23559900 14 18341603837371708963
23598291 2 18272094885422105809
238 59 18264774439957176322
2838139 119 15070339127810293134
3004659 81 18201997716427231679
3060560 45 18409449206764206222
312423 11 18272098218575080067
338550 245 17703787029040123775
46194498 28 17894911849371585453
474 4 18042964474776373029
5281201 14 18334571343878541933
543358 83 18411420604889018641
59682541 52 18336249198997237231
633830 44 18040709273775421969
67856867 119 18271798081396055001
7471813 234 18343581815671729760
8272917 22 18410295834484702581
960060 61 18334864900408384678
9709674 26 18335421335070776883
9971528 1 18413102845084836064
9981440 41 17691396834080080376

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
10.98
2.99
1.05
12.72
1.42
-0.17
-4.06
3.19
-4
0.36
0.62
-0.2
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
907.441

> <PUBCHEM_SHAPE_VOLUME>
229

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
