105594
 OpenBabel05082101313D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.8135   -1.7752    0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237   -1.9993    0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    0.1286   -1.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -0.8328   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292   -0.4223   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    0.8343   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    0.1631    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.1007   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334   -0.4513   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -0.0204    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    2.2273   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    0.8851    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4080   -0.0709   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527    0.3599    1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    2.9492   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    2.2781    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677    0.3345    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -1.2909    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -3.1963    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -0.6469   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -1.9046   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    0.1680    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -0.7675   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897   -0.0451    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.7604   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494    0.3945    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3542   -0.0918   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1254    0.6597    2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    4.0338   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    2.8407    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2829    0.6266    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -3.6773   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -3.5665    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   -3.4265    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
105594

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.63
19 0.28
2 -0.57
22 0.06
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.15
4 0.2
5 -0.14
6 0.18
7 0.09
8 0.33
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 5 9 10 13 14 17 rings
6 6 7 11 12 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00019C7A0000005A

>  <PUBCHEM_MMFF94_ENERGY>
64.1394

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18340770441833144916
10498660 4 16056613061999903353
10912923 1 17989487446521866311
11089746 13 17703787076189726496
114674 6 18040432157705818346
12107183 9 18054513500275073697
12236239 1 17917709127688216348
12390115 104 17688318197823594500
12553582 1 18267011766179915214
12616971 3 18131635565425040187
12633257 1 17969205888984120992
12644460 14 18408601483282996280
12670546 56 18273210894145931181
13533116 47 18408326584033364043
13583140 156 18266462186458906723
13631057 29 17766552826621679127
13675066 3 17894629275442383077
13911852 28 18050282570573087878
13955234 65 18410008866709063730
14252887 29 17967810556999052020
14386348 63 17167861963174482035
14739800 52 17130972304659877848
14790565 3 18047194339227749516
15142526 21 17696741530338712552
15475509 84 18058727975499958504
15527383 91 18410293575759354466
1813 80 18127419955944824558
19377110 9 17988650757065529675
20157964 124 18410849976367548269
20511986 3 17917415562906594745
20645477 70 18260535740943201823
20715895 44 17770791109298217233
20739085 24 18411985728496779620
20832881 197 18042965367855160259
21033648 29 17603857902201877021
21041028 32 18268144267287441540
21065198 48 18272932747916509639
21065199 12 18260270789190871441
21065201 7 16370722617648917155
21344244 78 18129929113997604872
21503847 285 18201167606491085516
22182313 1 17969762147510539500
22849341 161 18200044923572860706
23048698 100 18343864433230696495
23557571 272 14333130818975710165
23559900 14 18408884048712187787
268830 7 18273215296698581657
2838139 119 15552460717124741952
341906 21 16559033787772984033
3421961 26 18337104580051311010
345986 75 18197770003823576002
4409770 3 15750955074155259415
458136 41 18261958578315688684
474 4 18267020746349583625
5104073 3 18411699924172468707
5895379 119 16128115350630357528
602551 16 15719675471488289321
633830 44 18055355992454631004
8272917 22 18411419535600463212
9841814 1 18261950757074871034

>  <PUBCHEM_SHAPE_MULTIPOLES>
374.29
11.14
2.72
1.16
12.17
0.39
0.12
0.85
2.64
-5.99
0.21
1.11
-0.11
-0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
798.21

>  <PUBCHEM_SHAPE_VOLUME>
207.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
