15459
 OpenBabel05082101303D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -3.1671    1.0078   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -0.9315   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578    0.5670   -0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -1.0373    0.2997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    0.2015    0.5332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7968   -1.0549    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -0.0681   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    0.2031   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -0.4603   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    0.9035    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -1.3531   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    1.3824    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.8742   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161    0.4937   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    2.8449    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164   -1.8244   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    0.7328    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -1.9884    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -0.9828    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641   -0.6131   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    0.8533   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953   -1.7997    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    1.6202    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -2.4170   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    0.8660   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    3.1220   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    3.4288   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064    3.1286    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903   -1.4684    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -1.9390   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599   -2.8097    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  1  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15459

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
19
30
12
27
2
35
13
7
17
36
14
9
10
18
4
23
15
16
20
3
24
8
11
21
5
26
33
22
28
34
6
31
25
29
32

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 -0.14
13 -0.14
14 -0.15
15 0.14
16 0.14
2 -0.36
22 0.37
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.73
5 0.28
6 0.3
7 0.28
8 0.78
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 4 5 6 8 rings
6 9 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00003C6300000013

>  <PUBCHEM_MMFF94_ENERGY>
47.7273

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17967537839407917066
10608611 8 18335983146462011305
11405975 8 18408044009217802899
11471102 20 18411982460068839206
11615757 297 18059863878010391427
12236239 1 17418371380884723359
12403259 415 18040150704578067853
12500047 106 17894068507084811651
12507557 5 18413388735124351280
12507560 40 18261960746936413411
12616971 3 17917992789446839527
12916754 54 18341618135365251507
13081056 2 18335137596614438221
13167823 11 18342735243437427863
13760787 5 18060423529866766217
13922767 16 18410573981209944282
14123238 8 11095877168555237015
15196674 1 18410293640099363945
15242439 84 18187085027028770767
17802600 8 18410853235393436580
17834072 33 18343016735583178935
18186145 218 17894344484255028083
18222031 100 18129946672604917758
19026448 4 18187649145387168739
19107657 47 18341896294273599945
200 152 17988639684180521219
20279233 1 18260271845389004795
20369508 70 18335697213836800698
20528008 55 18261110785830366555
20645477 56 17968376759002235381
20645477 70 18341895181914409366
20681677 76 18336830913071651235
21065198 57 18408042926796438083
21065201 7 17385441046567125995
221490 88 18337118972307436954
22289505 5 18409729547911846364
22854114 111 18341896333160595936
22943178 12 18188213207594824907
23402539 116 13686006558493459435
23402655 69 18342458153226310644
23558518 356 17755578588237863082
23559900 14 18408319990646433658
29717793 49 17775002354226276245
3060560 45 18060146436020624078
3286 77 18408324376161490188
351380 180 18410852148982741653
4214541 1 18410013200346960625
5104073 3 18408608088789782555
522135 26 18411138030806842734
542803 24 14057004905809094423
633830 44 17967528008222540519
7364860 26 18342741853724171712
77779 3 18410295834753773203
9709674 26 18261960772569398651
9971528 1 18201154374134514522

>  <PUBCHEM_SHAPE_MULTIPOLES>
306.68
10.31
1.99
0.76
7.44
0.98
-0.04
-0.83
1.03
-2.76
-0.13
0.42
-0.04
0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
645.821

>  <PUBCHEM_SHAPE_VOLUME>
175.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
