4788
  -OEChem-06042102313D

 34 35  0     0  0  0  0  0  0999 V2000
   -1.0051    1.4716    1.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.7231    1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    2.2925   -1.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7279   -1.1222   -1.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -0.6846   -1.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.4245    1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    0.4857    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    0.1282    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    0.7953    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130    0.2969    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -1.1894    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    1.1778    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   -0.9522    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    1.0692   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923   -1.4288    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779    0.5925   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -1.4637   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.9036   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758   -0.6565   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445   -0.4172   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -0.3367    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    1.3717    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    1.2654   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -0.4706   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -2.0111    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    2.2096    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -2.4034    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168    1.1880   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627   -2.4970   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    1.7229   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -1.2700    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    2.6765   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9243   -1.9999   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -1.6482   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  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 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 27  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
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4788

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.09
11 -0.15
12 -0.15
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.45
33 0.45
34 0.45
4 -0.53
5 -0.53
6 0.14
7 0.06
8 -0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
50

> <PUBCHEM_CONFORMER_ID>
000012B400000001

> <PUBCHEM_MMFF94_ENERGY>
56.1529

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 14562536188626740344
10498660 4 17530962492745373488
11089746 13 15285639928435747940
11543360 7 18260266352220765816
12363563 72 17632579353047409400
12596602 18 15267341825519221826
12670546 177 18333449828974909748
12954195 1 18200302231481045757
13668630 136 17704356571857677038
13675066 3 9799695887645501216
13914758 101 14405188336062949097
1420 369 17060337426859599782
14341114 328 11743831508317941474
14420673 8 12103030915110840820
14528608 73 17821731658826299228
14576447 43 18272937094745211930
14849402 71 12894485803750342234
15163728 17 16227992719935616127
15188451 53 13973671837355964125
15209289 33 14908181966637589086
15575132 122 16443893969895268269
15880784 105 16486975111419433594
15961568 22 17459470134143561044
17780758 139 13470407734418763422
17870717 6 18409451379822362207
1813 80 16271934847514639016
18222031 100 16702297983534040497
193927 3 17489316278235796052
19784866 240 17561082544715830855
200 152 17988923370532600608
204376 136 12901543533515960641
20645477 70 18060700594128335148
20871999 31 18260829280403912569
21637258 2 16415185824394395911
221357 26 18410570695212056580
22393880 68 18333730200377322226
22646028 1 16988844973472112672
22849339 104 17967823794173466843
23402655 69 17749394728810940208
23559900 14 18263076768118204216
23596394 208 18410570695797437376
27216 239 10665230345740111849
2871803 45 18409728469711297266
3004659 81 18413666911771932642
312423 11 17203615904051775328
34797466 226 18335424620583517484
351380 3 17203608198510907886
4028521 119 16732695034903895797
4259306 186 18131914853735902574
465052 167 17060339677316857710
4921388 177 17603595148555216443
542803 24 15068340125011847634
7970288 3 17132113554489991198

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
13.51
1.7
1.39
8.54
0.1
0.21
-3.99
-7.22
-0.68
0.03
-0.57
0.08
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.672

> <PUBCHEM_SHAPE_VOLUME>
210.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
