736366
 OpenBabel05082101313D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.4449   -0.3384   -1.3874 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082    0.6815    0.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.2466    0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    0.2547    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -0.6865   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -0.2028    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    1.6261    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -2.0578    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -1.5690    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -0.2288   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -2.4945    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    2.0631   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    1.1375   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286    0.5684   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209    2.3922    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -2.7992   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -1.9524    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -0.9344   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -3.5578    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220    3.1263   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638    1.4783   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    1.5830    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653    1.2028    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622    1.8073    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
736366

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.38
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.5
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.55
20 0.15
21 0.15
22 0.37
23 0.37
24 0.37
3 -0.8
6 0.12
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 donor
6 4 5 6 8 9 11 rings
6 4 5 7 10 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000B3C6E00000003

>  <PUBCHEM_MMFF94_ENERGY>
59.1579

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.435

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342737472609662000
10967382 1 18337951186513313601
11132069 177 18410009961456524161
12173636 292 18409727339855408253
12202030 40 14547578441364648789
12346645 44 18409727331238969641
12716758 59 18412553119230262886
13140716 1 18048601713856971371
13380535 21 18265907864762551563
13380535 76 18409443652933622995
14325111 11 18410572868676407448
14614273 12 18187634778679567085
14648413 74 17688026414697876969
14897335 6 18336819814649376282
15219456 202 18131357431547744630
15775835 57 18335705996496151732
16945 1 18408884070334632595
18186145 218 18200883885283428264
200 152 16200158677377407292
20510252 161 18341897445256341697
20645476 183 17749683968693195054
20645477 56 18410857702497093048
20645477 70 17131845248436423636
20671657 1 18122622756146782994
20828058 34 18408888433831403879
20871998 184 18199190778926120255
21501502 16 18193834834759796371
21524375 3 18262519178252131250
22802520 49 18272385169339973350
2334 1 17688873459309964105
23402539 116 18268696359130755894
23526113 38 17775284980380770706
23552423 10 17976535014662637171
23557571 272 18125168370926489276
23559900 14 18343588439376086772
25 1 18268154153832450727
2748010 2 18336832970440243511
3071541 12 18051694334796465043
3071541 158 17541661608309045230
3071541 37 18190181174679279143
43471831 8 18333729091922689531
57177213 63 18188214182499594823
6333449 129 18411696629541733185
69090 78 18131348630811764590
7364860 26 18052535474124250710
77492 1 17385719248899985012
81228 2 18121221136498190611
9709674 26 18272092746776435950

>  <PUBCHEM_SHAPE_MULTIPOLES>
282
5.81
2.34
0.82
3.6
0.83
0.18
-2.73
0.89
-0.87
-0.21
0.63
-0.01
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
601.357

>  <PUBCHEM_SHAPE_VOLUME>
158

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
