522771
 OpenBabel05082101313D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0900   -1.4335    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    0.6783    0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    2.2661   -0.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -0.6047   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -1.4005   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -0.1525    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    1.0642   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -0.2295    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    0.7663   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990   -1.2456    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.3280    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    1.1056   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805   -1.2867    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.5061   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944   -0.5058    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125   -0.0699   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    0.8701    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -2.4321   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -0.9774   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    1.2729   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -2.3164    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -2.2905    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    2.0469   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643   -2.2012    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875   -0.0377   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    2.5764   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -1.0009    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    1.4459    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    3.1379   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    2.2644    0.0266 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  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 25  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522771

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
37
22
47
16
23
51
15
52
2
40
33
38
34
3
35
8
28
21
7
39
4
20
32
43
24
5
44
27
6
12
11
30
36
26
10
9
48
31
25
13
45
18
42
29
19
14
17
41
50
49

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
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
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.9
30 0.4
4 -0.14
5 0.42
6 0.09
7 0.1
8 0.63
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0007FA1300000025

>  <PUBCHEM_MMFF94_ENERGY>
75.1603

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410849980003314083
10608611 8 18411139091226122805
10646746 165 18336547127423705692
11132069 177 18407762525587951205
11370993 70 18335136483780422362
12107183 9 17612582333478454152
12162725 195 18333455339291388924
12403259 226 18411976936635895176
12403259 415 18202280312506555248
12403260 363 18409162199584586604
12403814 3 18343299284391247879
12507557 5 18334010601248341908
12670546 56 17967521372624487106
128620 24 17275106132461144276
13167823 11 18333446543167127594
13533116 47 17604141532682848115
13675066 3 16877664547793527031
15196674 1 18410012134730932069
15375358 24 18343022177254034223
17492 89 18409167675473580858
17802600 8 18409726257534159732
17862501 102 18113892737122788578
18186145 218 18271259226383100910
18522853 276 18409729560221507552
19050596 39 18408325479704405923
192875 21 17240207637827866333
200 152 17847059982607974929
20645477 56 18262524667826938653
20645477 70 18202005382748936374
20715895 44 18191299373900385445
21267235 1 18408895030901469266
23227448 37 17914329332345687396
23402539 116 18335412482979292255
23557571 272 18343030968751389381
23559900 14 18197777709074408710
265663 24 18113896069922471106
351380 180 18407757036614355120
3545911 37 18408606954728543942
4028521 119 18187922846694801677
42 15 18040151812368309170
4214541 1 18408322159626140313
4340502 62 16660934284042551785
474 4 17313954150730449172
5104073 3 18409732845987352595
5374978 207 18408323297755433763
58051976 378 18342737382146232671
6333272 397 18409450297490635962
69090 78 18410853269726768726
7364860 26 18194402195471252418
77779 3 18408323289144438963
9709674 26 18410300193882471167
9971528 1 17530683200065665254

>  <PUBCHEM_SHAPE_MULTIPOLES>
333.13
9.5
1.79
0.81
0.17
0.34
-0.05
0.63
0.5
-0.25
-0.13
0.31
-0.06
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
719.305

>  <PUBCHEM_SHAPE_VOLUME>
181.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
