10019578
  -OEChem-03232318203D

 37 39  0     1  0  0  0  0  0999 V2000
   -0.9020   -1.5720    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151    1.8044   -0.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    3.1124    0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -2.4936    0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521    1.1874   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -0.3431   -1.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9656   -1.4211   -0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -2.6971   -0.0968 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156    0.2613    0.7235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7498    0.7288    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -1.2273    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.7170   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -0.3886    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    0.5945    2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    2.0041    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -0.1999   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -2.0545    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -0.2804   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -1.5148    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    2.1366   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    1.0047   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    0.3445   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547   -1.4637   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    1.7604   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    0.1522    2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    1.6760    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963    0.2275    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -3.0955   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326    3.1324   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    2.8516    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -3.3530    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    2.0366    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    2.4459   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800    1.8389    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302    2.1399   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -2.8276    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -3.5490   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5 21  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8 23  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 22 24  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10019578

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
10
4
6
2
9
5
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 -0.14
11 -0.06
12 0.49
13 0.08
15 0.08
16 0.03
17 -0.15
18 0.09
19 0.08
2 -0.57
20 -0.15
21 0.08
22 0.49
23 0.54
24 0.06
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
35 0.45
36 0.37
37 0.37
4 -0.53
5 -0.53
6 -0.57
7 -0.57
8 -0.8
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
5 1 9 10 11 13 rings
6 10 13 15 18 20 21 rings
6 9 11 12 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
147

> <PUBCHEM_CONFORMER_ID>
0098E2FA00000001

> <PUBCHEM_MMFF94_ENERGY>
80.2863

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.027

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408318869654954357
10616163 171 18412547617324675743
10756046 5 18336265635135341422
10863032 1 18411137991930668924
10967382 1 18337671910438597681
11578080 2 16954457759734785540
12054548 360 18342452664331881347
12403260 363 18408323272877407200
12553582 1 18338786940427084667
12670546 177 18341334405309106150
12707595 3 17203884163012909682
12788726 201 17345196588966169153
13140716 1 18338238167907292435
13224815 77 18341609325944059968
14790565 3 18052825737174274617
15196674 1 18409448068091269079
15536298 74 18411136892577205692
16945 1 18196094330727608306
17349148 13 18113056047761046408
17492 89 18410294666428658582
19591789 44 17328589925874509603
200 152 17775290456511506572
20871999 31 18408599267201307815
21267235 1 18338243755744334983
221357 26 18410850001931805519
221490 88 18264492965101804363
22182313 1 18198599186120593121
22393880 68 18339084792013504838
2334 1 18410565211171744475
23352939 185 18201446933889385017
23402539 116 18408600379339420220
23557571 272 18272941521933230828
23559900 14 18342172246566082520
2748010 2 17255398748539013435
2871803 45 18411134770499579062
335352 9 18121779435028137903
350125 39 18411984642239390281
474 4 17386019355476623916
5104073 3 18408604729782498162
633830 44 16733558108692718608
67856867 119 18335132082271835346
9709674 26 18410301293800072974
9981440 41 17827366793479690488

> <PUBCHEM_SHAPE_MULTIPOLES>
447.84
8.96
2.8
0.97
1.03
0.04
0.42
-1.09
-3.21
-0.68
-0.04
0.39
0.15
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1006.046

> <PUBCHEM_SHAPE_VOLUME>
236.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$