24749599
  -OEChem-04242419343D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.3851    0.4107   -1.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    3.2910    0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017    1.0769    0.4323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    0.3198    0.3116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    1.8424   -0.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -0.5456   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -0.2593    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.6142   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -1.8662   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240    0.1386    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672    0.4345   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -1.2885    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -2.8987   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388   -2.6114    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895   -0.2185    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    0.0584   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499    0.0405    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    2.1297    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636   -0.1202   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326   -0.1381    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679   -0.4102    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -2.1139   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550   -1.0749    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525    1.2811    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    0.3686    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -3.9311   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -3.4204    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    0.1256   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    0.1010    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -0.1835   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868   -0.2151    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9074   -1.4777    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509    0.0320    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1022    0.0735   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24749599

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.12
11 0.63
12 -0.15
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 0.84
19 -0.15
2 -0.57
20 -0.15
21 0.14
22 0.15
23 0.15
24 0.37
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
4 -0.55
5 -0.66
6 0.09
7 0.12
8 0.36
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0179A61F00000001

> <PUBCHEM_MMFF94_ENERGY>
59.8975

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.787

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261969487004950240
10411042 1 18123187906004733098
10912923 1 17846222181007972059
114674 6 18187086100860902802
11595378 159 16773515473642557251
11796584 16 16589141620293024378
12107183 9 17839190606310967025
12236239 1 17632576062975651893
12596602 18 17417804063087115035
12616971 3 18060414721004828431
12633257 1 18341892978474996903
12788726 201 17131847464676536747
13140716 1 18266732670730390514
13167823 11 18273213110475754111
13533116 47 18411421713402063867
13544592 145 17822293466176183307
13544653 18 18262242109948633727
13583140 156 18198626721408816961
13675066 3 18040154037393379661
13911852 28 18122624946833798674
13955234 65 18411415142033542504
14251764 30 17770795519987050286
14252887 29 18113620092393103377
14341114 328 17704074006011929083
14386348 63 17603589608158186851
14739800 52 16916208005578805912
14790565 3 17757841400216184044
15142526 21 17626093505854629912
15475509 35 16878766241903046064
16752209 62 15285634357441204317
17844677 252 18411422778701964405
1813 80 17986403196057336518
18335252 98 9655278355916925757
18785283 64 18261671571426524700
19377110 9 17704083914918381827
200 152 18341890771457314555
20028762 73 18272927198350395551
20157964 124 18411981386543422925
20511986 3 17845919785029381993
20645477 70 18334289868421750491
20715895 44 17412760410626182649
21065198 48 18202290177977583105
21065201 7 16732980912543701713
21197605 99 18193563491643683571
21267235 1 18341052905006125374
21344244 78 18060126614023873248
2215653 11 17749105574475149255
22224240 67 18339634646769811688
2255824 54 18342460361409102588
23557571 272 17168137919186880653
23559900 14 17530692012774099551
23845131 108 18050279564374620490
239999 70 17676488367235266400
31174 14 18335978697339817620
3286 77 18261674770765404774
33824 294 18408319991084471786
341906 21 15769499733742839803
3421961 26 18409165481008081690
345986 75 18057878052784327634
38570 142 18056492866140201084
465052 167 18341616992492884142
474 4 18270398433359309120
495365 180 18339920532229828272
5104073 3 18338510829278984425
8272917 22 18341615935988555124
8988823 20 18410572886030181135
9709674 26 18113906004545966715
9971528 1 17967254213132762653
9999458 23 18338801216914097364

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
12.24
2.48
1.13
15.88
0.35
0.1
-2.89
-2.29
-5.46
-0.19
1.07
0.05
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.835

> <PUBCHEM_SHAPE_VOLUME>
215

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$