7600
 OpenBabel05082101303D

 33 33  0  0  0  0  0  0  0  0999 V2000
    1.3227    1.4699    0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    1.2664   -1.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -0.7210    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    0.3271    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    0.4652   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -2.0899    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507   -0.3488   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    1.2025    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    1.3114   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    0.3245    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    0.5842    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -0.7297   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253   -0.2284    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -1.5420   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792   -1.2913   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   -0.7831    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    1.3032    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    0.0742    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    0.7823   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -0.4790   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -2.8677    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -2.1460   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -2.3405    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981   -0.3662   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825   -1.0555   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    0.6515   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    2.2204    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    0.7750    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555    1.4085    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.9856   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899   -0.0339    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -2.3764   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296   -1.9255   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7600

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
22
35
46
27
64
32
25
6
38
42
34
56
37
7
52
31
62
55
61
13
10
21
43
33
2
17
60
65
30
5
23
50
14
20
24
48
63
18
54
39
59
11
47
12
9
3
29
53
26
45
44
8
58
19
4
57
16
41
40
51
49
28
36

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
5 0.28
8 0.2
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 6 7 hydrophobe
6 10 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00001DB000000016

>  <PUBCHEM_MMFF94_ENERGY>
38.388

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272650186366099927
10465860 250 17346600789773555041
10498660 4 10881668131367769215
11046707 91 18411698785610067024
114248 4 14562532894523870370
11543360 7 12324244966110239081
12119455 92 14836405817612067629
122479 349 10807924994741730948
12251169 10 17917712409085603756
12553582 1 18334850624089897762
12596602 18 17275384339242420106
12633257 1 16988853799477094627
13167823 11 18272090521598066170
13533116 47 18199463453899657851
1420 369 18411699898012144322
15239191 94 18410569557604723466
15375462 189 18410571773697007106
15537594 2 18409454665551809146
17804303 29 18202285813889948465
17834072 33 18340773723478484716
17834072 8 18114172026435853893
17977361 122 18341890796921663371
1813 80 18041288698632651452
18186145 218 15068621608267672533
193927 3 18335712670928304843
200 152 17313101939108842916
20281475 54 18409165489761591956
20325693 3 14273451483956908651
204376 136 13183021838784020741
20645477 70 17894910792746352296
20671657 53 16370444441049023148
20871999 31 16371000780668026260
21524375 3 10519985959048787876
21673915 165 18342736312852694346
22485316 2 18410571769317786520
22646028 28 18410011048214963002
22926399 37 9799694783817787579
23402539 116 16950561039534465460
23500284 214 11671776100544902708
235170 7 15647051530320629538
23559900 14 18200867478271280000
24859131 72 17846499231556535597
2871803 45 17822007571773155114
328317 168 9223227451302661050
351380 3 18409450284568953874
4028521 119 8935002563939981091
42 15 18130790065919569624
4325135 7 18335986446051910340
5104073 3 17773604999918273299
573450 72 18060421326501012241
76465 3 17702091668372974079
83771 10 18408321073389830520

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
10.66
1.73
1.07
6.3
0.42
0.16
4.98
-1.31
0.14
0.12
-0.08
-0.16
-0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
595.342

>  <PUBCHEM_SHAPE_VOLUME>
175.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
