10040569
  -OEChem-04232418403D

 36 38  0     1  0  0  0  0  0999 V2000
    0.3010    1.4151    0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543    1.9626    0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    2.8688    0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -2.5753   -0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519   -0.1592   -0.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -1.8592    1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    0.0457    0.4264 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5910   -0.8597   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -0.6815   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -0.0112    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    0.5734    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262    1.7175    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -1.7362   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260    0.7666    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -0.9176    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    0.8420   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263   -1.5438   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088   -0.2956    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -0.9706    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    0.7890   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027   -0.1173   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3053    0.7465   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -0.2293    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -0.5860   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -1.9046   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -2.7108   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -1.5835    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809    1.5475   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770   -0.1528    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    1.4791   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207    1.8829    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978   -2.2661   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244   -2.3651    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    1.7893   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3870    0.5763   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370    0.5432   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10040569

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
7
11
9
2
8
12
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 -0.14
11 0.09
12 0.63
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.08
22 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.36
6 -0.53
7 0.42
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 donor
6 1 7 8 9 11 12 rings
6 10 15 16 19 20 21 rings
6 9 11 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
75

> <PUBCHEM_CONFORMER_ID>
009934F900000001

> <PUBCHEM_MMFF94_ENERGY>
74.9759

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18126285243276643694
10673678 19 17897180220087542252
10835480 77 18408880767600273197
10912923 1 16845576434924379827
11045977 3 18334296478592872239
11471102 20 18341894108314743528
11545043 162 17822017536123519347
11796584 16 17821729433617015506
12236239 1 16917348143275632653
12403259 415 18187651327320199755
12596602 18 16056588876717409575
13134695 92 18060413625456495040
13140716 1 17840302556333200800
13533116 47 17988921171741447216
13544592 145 18259987067867156603
13631057 29 11748376907005361329
14341114 176 18408890637566533425
14386348 63 18334015003800466071
14573314 32 18187082840985103007
14866123 147 17691975864643667456
15183329 4 18335697179603454801
15196674 1 18341613676857109568
15242439 84 18187364311941282703
15788980 27 18410292523339425247
15961568 22 17168710868157094148
17349148 13 17561089098234791134
17844677 252 18343588412651779977
1813 80 17631465487971116292
18222031 100 17988928830000646766
18785283 64 18118968233342562420
200 152 17989485217333482929
20028762 73 17703785882326372062
20645477 70 18272649017681178686
21033650 10 16733832956682916316
21065198 57 18336549408204210161
21065201 7 17676203571948220587
21267235 1 18272094855684538470
21279426 13 18264765459159571973
21682296 61 18057893454500608182
221357 26 18410004399906587733
221490 88 18336553810245177146
2215653 11 18408317774912820367
22393880 68 18114177540905310755
23402539 116 17530960315439664551
23557571 272 17895188874799444789
23559900 14 18113901567490964607
239999 70 18334296474825373786
26918003 58 18410573985246513819
2871803 45 18335139748382406538
29717793 49 17775567503055208021
3004659 81 18041280968245698282
351380 180 18409444800042987631
4015057 19 18341885347193441417
4073 2 18187086195349539947
465052 167 18273500065424663318
5104073 3 18341052934490297720
5283173 99 18263075522957658989
542803 24 16702306767021553633
59755656 215 17968091972099694447
633830 44 17676762188606596627
9709674 26 18261960772548280163

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
13.15
2.14
0.98
8.52
0.34
-0.05
-2.59
1.92
-2.56
-0.2
0.99
-0.19
2.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.11

> <PUBCHEM_SHAPE_VOLUME>
223.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$