8633
 OpenBabel05082101303D

 45 46  0  0  1  0  0  0  0  0999 V2000
   -0.1198    0.7297   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887    1.9600    1.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    0.4234   -2.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    0.1753   -0.6433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4053    0.6562    0.3857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2459   -1.3114   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -1.7515    1.2946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3119   -0.2530    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -2.2047    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718    0.4561   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -2.1280    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    1.9295    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794    0.0495   -1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    1.1744    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    0.5713    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.2231   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.3768    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -0.3416   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689   -0.1879    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -0.5472   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    0.7327   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    1.6762    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941   -1.4176   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964   -1.6844   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -2.3034    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -0.1300    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    0.0381    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -2.2190    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -3.2385   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1055   -0.1225    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -1.7621    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -3.2191    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058   -1.7609   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170    2.5867   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935    2.1859    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    2.1711    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223    0.4703   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831    0.4065   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620   -1.0368   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    0.6465    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -0.6265   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -0.3493    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608   -0.9874   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    0.1592   -3.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    0.9036   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  6  0  0  0
  5  8  1  0  0  0  0
  5 22  1  1  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  1  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8633

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
14 0.63
15 0.09
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
3 -0.9
40 0.15
41 0.15
42 0.15
43 0.15
44 0.4
45 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
3 10 12 13 hydrophobe
6 15 16 17 18 19 20 rings
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
000021B900000029

>  <PUBCHEM_MMFF94_ENERGY>
73.3606

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18187071867154381483
10366900 7 14764348275551609994
11578080 2 17971485232291946696
12173636 292 15502376763586842123
12236239 1 17240480308416862752
12363563 72 17989218061450741548
12592029 89 17240484654538690371
12788726 201 18269277876761223624
14115302 16 18260270762972739684
14251751 93 17095510760972113255
14251757 17 17273699750206101733
15207287 21 18201719552669664358
15342168 16 12180428866941286038
15375358 24 17917990581443343532
16752209 62 18262798458574543384
16945 1 18335426750565243889
17349148 13 16343705438878553685
17834072 14 17561362889599262372
18186145 218 18408877452038202593
18981168 100 13263507270979143445
19862831 5 18413109454728281067
19868273 293 17821449088084334131
200 152 14908179737618172925
20279233 1 17917997191408522726
20600515 1 18411138034954922376
20645476 183 17240486943793409667
20645477 70 16988846064383399684
21069387 34 16988572307125199053
23227448 37 14635167757677806199
23402539 116 18201711817507787429
23419403 2 14331129793375472103
23526113 38 17988354966139752777
23557571 272 17827636173178882747
23559900 14 18411702097942429776
26918003 58 15841830044992061941
296302 2 17846213397277820016
5161694 15 18412259566705178677
5283173 99 18131067078610623448
59755656 215 18411411779601579375
6287921 2 12397170109525514894
74978 22 18041285485912801892
81228 2 17843707498651661064
9709674 26 18059004124563538933
9882013 296 10447930572407492966
9981440 41 16978961695262913249

>  <PUBCHEM_SHAPE_MULTIPOLES>
394.87
8.56
1.87
1.62
0.83
0.79
0.25
-1.27
2.32
-1.39
-0.57
0.58
-0.13
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
822.659

>  <PUBCHEM_SHAPE_VOLUME>
223

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
