522676
 OpenBabel05082101313D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -2.2324    1.2235    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    0.3090    1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    0.4999   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    1.7370   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    0.6963    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    1.4880   -1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -0.5317    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -1.0385   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    0.3531   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    0.2909    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -0.8553   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    0.9417    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    0.6140    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -2.0427    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844   -1.6336   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569   -2.0516   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    0.2463   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -0.3577    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    2.0419    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    2.5752   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    1.5607    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.9349    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    2.4124   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    1.2590   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -1.3926    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503   -0.3359    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -0.8694   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    0.2255   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570   -0.6161   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    0.9833   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    0.1408    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9130    0.0116   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150   -1.0944   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    0.3323    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    1.9023    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -2.1742    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -1.7395    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -3.0231    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1073   -1.8534   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081   -2.5634   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545   -0.9350   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983   -2.9446    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -1.8584    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601   -2.2661   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522676

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.28
13 0.66
2 -0.57
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 16 hydrophobe
1 2 acceptor
3 8 14 15 hydrophobe

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0007F9B400000031

>  <PUBCHEM_MMFF94_ENERGY>
12.648

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12555020 224 18041276647244952091
12596602 18 17775564235017742706
12839892 36 17632577158271746215
13167823 11 18411418436020218048
13533116 47 18341891952304490544
14178000 29 18260269655293404612
14251752 14 13262668232502418584
14251764 30 18198630939394262718
14366163 111 11530478930875025396
15188451 53 17988636415478456671
15239154 128 9943539500295986955
15880784 105 18272090504618618464
17834072 33 18334583468729701260
17834072 8 17167855392133059951
17862501 102 18341612637596122425
17959699 21 7853570210618608486
18222031 100 18113333116111919348
193927 3 18408610283433875186
19784866 240 18261111902548296071
200 152 18261670463119071509
20621476 51 17912641603277475639
20621476 66 12540964167449994767
20621476 91 16701443702097244951
20645477 70 17313388984262673000
20871999 31 12613043824254822137
21069387 34 18041566948226117777
21637258 2 18335696114498979834
21728266 224 18131347540369982639
23402539 116 18413385441385952301
23402655 69 11314030175764256912
23559900 14 18336542832261575313
23590187 198 18412827984225801329
25122255 55 18343590637450367790
2916195 48 9799400118975502790
312425 54 18272651208335968154
32948 21 13695852736443679100
351380 3 17967255277978424122
4259306 186 17168422671539941026
441001 317 9079111159304074662
49783359 22 18131068242398417575
5104073 3 17845662559285064049
543368 44 8790879675356957035
559249 180 18411136914394992063
59682541 52 16734360847182556703
633830 44 15213852856928364021
76465 3 18341611559638484941
960060 61 16225758627881389738

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
13.88
2.01
1.22
9.3
0.67
0.07
10.42
0.22
0.11
0.29
-0.34
-0.14
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
583.746

>  <PUBCHEM_SHAPE_VOLUME>
201.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
