4850
  -OEChem-05102406223D

 40 43  0     0  0  0  0  0  0999 V2000
   -4.2522    1.6747    1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7313    1.2667   -0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -1.2699    0.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -0.3062    0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    1.5054   -0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -0.5980    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -0.3339   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -2.1527    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.5331   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -1.3460    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -2.0545    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -1.1802   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    0.2174   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -0.1483    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -1.4260   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    0.6257    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    0.3927   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589   -0.6272   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    2.0763    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2809    1.9781   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1495   -0.0609    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955    1.2336   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    0.3566   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -0.8814   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -2.7542   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -2.8499    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    1.1432   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2148    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -0.8770    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561   -2.0533    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -2.7387    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -2.6763   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.0475    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -2.2367   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270   -0.8077   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3348    3.1187    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970    2.0098    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    3.0062   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9631   -0.7220    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968    1.6384   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  2  0  0  0  0
  6 13  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4850

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
18
19
9
5
4
12
8
14
10
7
15
6
17
16
3
11
22
2
21
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.37
11 0.41
12 -0.14
13 0.72
14 -0.15
15 -0.15
16 0.08
17 0.08
18 -0.15
19 0.56
2 -0.36
20 0.16
21 0.16
22 -0.15
3 -0.81
33 0.15
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.84
40 0.15
5 -0.62
6 -0.62
7 0.27
8 0.27
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 5 acceptor
4 4 5 6 13 cation
5 1 2 16 17 19 rings
6 12 14 15 16 17 18 rings
6 3 4 7 8 9 10 rings
6 5 6 13 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000012F200000001

> <PUBCHEM_MMFF94_ENERGY>
65.7055

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.828

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17240489129826222481
10906281 52 18042136487371339526
11089746 13 18342171189756201248
117890 112 18413107282102518252
12236239 1 18412259532192732302
12596602 18 17822012008252696369
12788726 201 17845939502881750353
13073987 5 18335702805789385058
13103583 49 11674872265032850375
13167372 99 18410573968631205376
13177829 73 18413107256037419416
13288520 33 9223231849681527003
13583140 156 14490740308415868967
13631057 29 18263639748896454515
13785724 45 17903067838514023786
14739800 52 18129922568989535960
14790565 3 18334297595527105436
15183329 4 18343023272802919686
15348495 7 15792021120556517440
15716309 27 8935003676526193948
17349148 13 11455897983463418190
17780758 139 11818987487821599599
17870717 6 15769774663437258815
18222031 100 11455891334848977006
18608769 82 18339365288012491731
18643901 69 15697709424742653837
19427546 20 18343294895567869327
19489759 90 17561365097254741454
19784866 240 10375865282294547019
20281389 69 18113897160791533716
20511986 3 18341035368089815456
21150785 3 10447642535627959928
21315759 148 13695862606800647944
22950370 63 8790891782864450766
23198884 109 18060137643774052335
23402539 116 18201717366615667692
23402655 69 18342174483869627214
23559900 14 16845281761328591571
270888 7 18339644430600342817
2767999 5 18410007745585695888
2838139 119 18342174483648204488
293599 30 18334295383597653870
3472631 163 18272090466243792813
34797466 226 16701462398089760556
397830 11 13407083660246002844
441001 317 18343301500262050059
465052 167 7853579015697132816
474 4 18334856087351946275
5104073 3 17822567330771318506
543368 44 18412823607923327369
6299153 45 18267303141071567498
6328613 192 18336271249301649924
633830 44 18409730655707635430
636775 72 18270396222111132648
7062679 6 18412830178780373540
76465 3 9439402423718124483
7970288 3 9511454511798331153

> <PUBCHEM_SHAPE_MULTIPOLES>
421.09
15.99
2.14
1.04
9.71
0.08
-0.04
9.88
-1.06
-0.69
0.27
-0.99
-0.03
-1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.409

> <PUBCHEM_SHAPE_VOLUME>
227.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$