70838040
  -OEChem-05092404553D

 40 40  0     0  0  0  0  0  0999 V2000
    2.8864   -1.2183   -1.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    1.2891   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -1.0599    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    0.1505   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647    0.7568   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    2.2020   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    2.1918    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -1.8733    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815   -0.6195    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -2.0041   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.0007   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570    1.0329    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.4816   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    0.5516    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -0.2056    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -0.7117    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    0.6313   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -0.2799   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    3.0012   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936    1.6507   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    2.6779   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    3.1007    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.7046    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    2.5194    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -2.1630   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -2.8049    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -1.3491    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -1.4788    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851    0.0930    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -0.1679    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -2.8747    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547   -1.4871   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -2.3777   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -0.2286   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    1.6173    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    0.7756    2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -1.8058    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -0.3124    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -0.4139    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -1.3074   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 40  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70838040

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.14
16 0.14
2 0.14
34 0.15
35 0.15
36 0.15
40 0.45
5 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 2 6 7 hydrophobe
4 3 8 9 10 hydrophobe
6 5 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0438E71800000001

> <PUBCHEM_MMFF94_ENERGY>
60.7787

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18335701684517850123
11471102 22 17489863843431727192
11578080 2 16734642330305896492
12202030 40 18272371932213687998
12251169 10 16917068914239919567
12363563 72 18188202234117141091
12500047 106 17899958457751731908
12633257 1 17917717910954625939
13583140 156 18049684552912464440
14115302 16 16733252551855634435
14817 1 17343820069169783217
15219456 202 17846499175917054878
15309172 13 17060330855728383574
15375462 175 18260558804828085715
15375462 478 16200158724400677043
15653759 3 18342167848150189480
15848700 24 18264755727064223039
15852999 172 17903892505680964077
15906896 17 16951689065424142045
16752209 62 17895741950949950139
16945 1 18272378563553470109
17357779 13 18268411568813891327
17844478 74 18131630093024911832
19049666 15 17915180122316923554
200 152 16008753506553750088
20361792 2 18041281079592659415
20645476 183 16370993075897584675
20671657 53 17822286950541795453
20711985 344 18113887235459722717
21061003 4 17847056692642154848
21501502 16 18412549842080870168
21731516 1 18114752641146567243
22112679 90 17895206475459378885
22721475 48 18341054106942444186
232386 152 18040994059612865474
23402539 116 18335969939374279182
23419403 2 17835762599496556421
23526113 38 17843948261585282528
23559900 14 18264752312907763418
2748010 2 17345472583638150716
3286 77 17559948990676425363
568465 68 17561075938813725090
576247 118 18338534026354839597
6049 1 17989210309156253988
7364860 26 17761779863666785381
77492 1 16805603625219280796
81228 2 18335141968864784697
8809292 202 17914903028333403500

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.84
2.15
1.54
2.48
0.53
-0.09
-3.31
0.75
-1.77
-0.3
0.27
0.19
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.227

> <PUBCHEM_SHAPE_VOLUME>
191.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$